checkcif/platon report
TRANSCRIPT
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Pr4FSiO44
Bond precision: Pr- O = 0.0027 A Wavelength=0.71073
Cell: a=12.0109(2) b=12.0109(2) c=5.4620(2)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 787.96(4) 787.96(3)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F O16 Pr4 Si4, 5(Na) F Na5 O16 Pr4 Si4Sum formula F Na5 O16 Pr4 Si4 F Na5 O16 Pr4 Si4Mr 1065.95 1065.95Dx,g cm-3 4.493 4.493Z 2 2Mu (mm-1) 12.689 12.689F000 968.0 968.0F000’ 967.67h,k,lmax 16,16,7 16,16,7Nref 982[ 543] 982 Tmin,Tmax 0.417,0.467 0.311,0.516Tmin’ 0.210
Correction method= # Reported T Limits: Tmin=0.311 Tmax=0.516AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.260
R(reflections)= 0.0120( 980) wR2(reflections)= 0.0325( 982)
S = 1.106 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Electronic Supplementary Material (ESI) for CrystEngComm.This journal is © The Royal Society of Chemistry 2015
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.76 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please CheckPLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pr1 -- Si1_g .. 5.3 su PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.15 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Pr4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Nd4FSiO44
Bond precision: Si- O = 0.0020 A Wavelength=0.71073
Cell: a=11.9435(2) b=11.9435(2) c=5.4591(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 778.73(3) 778.73(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F Nd4 O16 Si4, 5(Na) F Nd4 O16 Si4, 5(Na)Sum formula F Na5 Nd4 O16 Si4 F Na5 Nd4 O16 Si4Mr 1079.27 1079.27Dx,g cm-3 4.603 4.603Z 2 2Mu (mm-1) 13.661 13.661F000 976.0 976.0F000’ 975.88h,k,lmax 15,15,7 15,15,7Nref 973[ 538] 973 Tmin,Tmax 0.152,0.335 0.219,0.408Tmin’ 0.103
Correction method= # Reported T Limits: Tmin=0.219 Tmax=0.408AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.260
R(reflections)= 0.0097( 973) wR2(reflections)= 0.0260( 973)
S = 1.125 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.69 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nd1 -- Si1_k .. 5.3 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Nd1 -- O4_k .. 6.0 su PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.15 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Nd4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Sm4FSiO44
Bond precision: Si- O = 0.0025 A Wavelength=0.71073
Cell: a=11.8246(2) b=11.8246(2) c=5.4419(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 760.89(3) 760.89(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F O16 Si4 Sm4, 5(Na) F O16 Si4 Sm4, 5(Na)Sum formula F Na5 O16 Si4 Sm4 F Na5 O16 Si4 Sm4Mr 1103.75 1103.71Dx,g cm-3 4.818 4.817Z 2 2Mu (mm-1) 15.769 15.769F000 992.0 992.0F000’ 992.18h,k,lmax 15,15,7 15,15,7Nref 953[ 526] 953 Tmin,Tmax 0.173,0.151 0.253,0.253Tmin’ 0.131
Correction method= # Reported T Limits: Tmin=0.253 Tmax=0.253AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.270
R(reflections)= 0.0115( 953) wR2(reflections)= 0.0296( 953)
S = 1.085 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.51 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.03 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Sm4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Gd4FSiO44
Bond precision: Si- O = 0.0035 A Wavelength=0.71073
Cell: a=11.7244(2) b=11.7244(2) c=5.4296(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 746.36(3) 746.36(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F Gd4 O16 Si4, 5(Na) F Gd4 O16 Si4, 5(Na)Sum formula F Gd4 Na5 O16 Si4 F Gd4 Na5 O16 Si4Mr 1131.31 1131.31Dx,g cm-3 5.034 5.034Z 2 2Mu (mm-1) 18.112 18.112F000 1008.0 1008.0F000’ 1008.21h,k,lmax 15,15,7 15,15,7Nref 925[ 512] 925 Tmin,Tmax 0.256,0.485 0.325,0.531Tmin’ 0.215
Correction method= # Reported T Limits: Tmin=0.325 Tmax=0.531AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.260
R(reflections)= 0.0131( 922) wR2(reflections)= 0.0329( 925)
S = 1.166 Npar= 69
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.42 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.04 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Gd4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Eu4FSiO44
Bond precision: Eu- O = 0.0041 A Wavelength=0.71073
Cell: a=11.7718(3) b=11.7718(3) c=5.4349(3)alpha=90 beta=90 gamma=90
Temperature: 569 K
Calculated ReportedVolume 753.14(6) 753.14(5)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula Eu4 F O16 Si4, 5(Na) Eu4 F Na5 O16 Si4Sum formula Eu4 F Na5 O16 Si4 Eu4 F Na5 O16 Si4Mr 1110.19 1110.15Dx,g cm-3 4.896 4.895Z 2 2Mu (mm-1) 16.993 16.993F000 1000.0 1000.0F000’ 1000.26h,k,lmax 15,15,7 15,15,7Nref 937[ 518] 941 Tmin,Tmax 0.445,0.601 0.484,0.630Tmin’ 0.411
Correction method= # Reported T Limits: Tmin=0.484 Tmax=0.630AbsCorr = MULTI-SCAN
Data completeness= 1.82/1.00 Theta(max)= 28.240
R(reflections)= 0.0173( 934) wR2(reflections)= 0.0430( 941)
S = 1.100 Npar= 69
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.51 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please CheckPLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.06 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Eu4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Tb4FSiO44
Bond precision: Tb- O = 0.0040 A Wavelength=0.71073
Cell: a=11.6746(2) b=11.6746(2) c=5.4113(2)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 737.54(4) 737.54(3)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F O16 Si4 Tb4, 5(Na) ?Sum formula F Na5 O16 Si4 Tb4 F Na5 O16 Si4 Tb4Mr 1138.03 1137.99Dx,g cm-3 5.124 5.124Z 2 2Mu (mm-1) 19.522 19.522F000 1016.0 1016.0F000’ 1016.23h,k,lmax 15,15,7 15,15,7Nref 922[ 509] 923 Tmin,Tmax 0.407,0.458 0.171,0.509Tmin’ 0.063
Correction method= # Reported T Limits: Tmin=0.171 Tmax=0.509AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.260
R(reflections)= 0.0166( 916) wR2(reflections)= 0.0422( 923)
S = 1.065 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.27 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.04 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Tb4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Dy4FSiO44
Bond precision: Si- O = 0.0038 A Wavelength=0.71073
Cell: a=11.6243(2) b=11.6243(2) c=5.4042(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 730.24(3) 730.24(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula Dy4 F O16 Si4, 5(Na) Dy4 F O16 Si4, 5(Na)Sum formula Dy4 F Na5 O16 Si4 Dy4 F Na5 O16 Si4Mr 1152.31 1152.31Dx,g cm-3 5.241 5.241Z 2 2Mu (mm-1) 20.813 20.813F000 1024.0 1024.0F000’ 1024.15h,k,lmax 15,15,7 15,15,7Nref 910[ 503] 909 Tmin,Tmax 0.383,0.435 0.110,0.490Tmin’ 0.018
Correction method= # Reported T Limits: Tmin=0.110 Tmax=0.490AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.250
R(reflections)= 0.0138( 908) wR2(reflections)= 0.0347( 909)
S = 1.078 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.19 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Dy1 -- O1 .. 5.0 su PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.03 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Dy4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Ho4FSiO44
Bond precision: Si- O = 0.0038 A Wavelength=0.71073
Cell: a=11.5844(2) b=11.5844(2) c=5.3957(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 724.09(3) 724.09(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F Ho4 O16 Si4, 5(Na) F Ho4 O16 Si4, 5(Na)Sum formula F Ho4 Na5 O16 Si4 F Ho4 Na5 O16 Si4Mr 1162.03 1162.03Dx,g cm-3 5.330 5.330Z 2 2Mu (mm-1) 22.205 22.205F000 1032.0 1032.0F000’ 1031.96h,k,lmax 15,15,7 15,15,7Nref 906[ 501] 908 Tmin,Tmax 0.220,0.411 0.125,0.470Tmin’ 0.026
Correction method= # Reported T Limits: Tmin=0.125 Tmax=0.470AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.300
R(reflections)= 0.0133( 908) wR2(reflections)= 0.0348( 908)
S = 1.144 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.16 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.02 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Ho4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Er4FSiO44
Bond precision: Si- O = 0.0035 A Wavelength=0.71073
Cell: a=11.5410(2) b=11.5410(2) c=5.3850(2)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 717.25(4) 717.25(3)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula Er4 F O16 Si4, 5(Na) Er4 F O16 Si4, 5(Na)Sum formula Er4 F Na5 O16 Si4 Er4 F Na5 O16 Si4Mr 1171.35 1171.35Dx,g cm-3 5.424 5.424Z 2 2Mu (mm-1) 23.755 23.755F000 1040.0 1040.0F000’ 1039.73h,k,lmax 15,15,7 15,15,7Nref 892[ 494] 892 Tmin,Tmax 0.046,0.150 0.115,0.252Tmin’ 0.016
Correction method= # Reported T Limits: Tmin=0.115 Tmax=0.252AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.260
R(reflections)= 0.0124( 892) wR2(reflections)= 0.0323( 892)
S = 1.133 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.06 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 0.300 ReportPLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3 PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.30 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Er4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: Na5Tm4FSiO44
Bond precision: Si- O = 0.0040 A Wavelength=0.71073
Cell: a=11.5094(2) b=11.5094(2) c=5.3700(1)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 711.34(3) 711.34(2)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F O16 Si4 Tm4, 5(Na) ?Sum formula F Na5 O16 Si4 Tm4 F Na5 O16 Si4 Tm4Mr 1178.03 1178.03Dx,g cm-3 5.500 5.500Z 2 2Mu (mm-1) 25.302 25.302F000 1048.0 1048.0F000’ 1047.36h,k,lmax 15,15,7 15,15,7Nref 884[ 490] 885 Tmin,Tmax 0.101,0.132 0.151,0.237Tmin’ 0.042
Correction method= # Reported T Limits: Tmin=0.151 Tmax=0.237AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.280
R(reflections)= 0.0128( 885) wR2(reflections)= 0.0337( 885)
S = 1.159 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.00 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.03 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock Na5Tm4FSiO44 - ellipsoid plot
checkCIF/PLATON report
You have not supplied any structure factors. As a result the full set of tests cannot be run.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDUREFOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCEDCRYSTALLOGRAPHIC REFEREE.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: K5Pr4FSiO44
Bond precision: Pr- O = 0.0019 A Wavelength=0.71073
Cell: a=12.3745(2) b=12.3745(2) c=5.5011(2)alpha=90 beta=90 gamma=90
Temperature: 294 K
Calculated ReportedVolume 842.37(4) 842.37(4)Space group I -4 I -4 Hall group I -4 I -4 Moiety formula F O16 Pr4 Si4, 5(K) ?Sum formula F K5 O16 Pr4 Si4 F K5 O16 Pr4 Si4Mr 1146.50 1146.50Dx,g cm-3 4.520 4.520Z 2 2Mu (mm-1) 12.978 12.978F000 1048.0 1048.0F000’ 1049.42h,k,lmax 16,16,7 16,16,7Nref 1052[ 581] 1052 Tmin,Tmax 0.299,0.595 0.264,0.625Tmin’ 0.156
Correction method= # Reported T Limits: Tmin=0.264 Tmax=0.625AbsCorr = MULTI-SCAN
Data completeness= 1.81/1.00 Theta(max)= 28.280
R(reflections)= 0.0101( 1051) wR2(reflections)= 0.0253( 1052)
S = 1.128 Npar= 70
The following ALERTS were generated. Each ALERT has the format test-name_ALERT_alert-type_alert-level.Click on the hyperlinks for more details of the test.
Alert level CPLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 8.30 Note
Alert level GPLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 1 Info PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT115_ALERT_5_G ADDSYM Detects Noncrystallographic Inversion ... 88 % PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pr1 -- F1 .. 5.6 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pr1 -- O1 .. 5.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Pr1 -- Si1_f .. 5.3 su PLAT850_ALERT_4_G Check Flack Parameter Exact Value 0.00 and su .. 0.04 Check PLAT899_ALERT_4_G SHELXL97 is Deprecated and Succeeded by SHELXL 2014 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often theminor alerts point to easily fixed oversights, errors and omissions in your CIF or refinementstrategy, so attention to these fine details can be worthwhile. In order to resolve some of the moreserious problems it may be necessary to carry out additional measurements or structurerefinements. However, the purpose of your study may justify the reported deviations and the moreserious of these should normally be commented upon in the discussion or experimental section of apaper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identifyoutliers and unusual parameters, but every test has its limitations and alerts that are not importantin a particular case may appear. Conversely, the absence of alerts does not guarantee there are noaspects of the results needing attention. It is up to the individual to critically assess their ownresults and, if necessary, seek expert advice.
Publication of your CIF in IUCr journals
A basic structural check has been run on your CIF. These basic checks will be run on all CIFssubmitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E, you should make sure that full publication checks are run on thefinal version of your CIF prior to submission.
Publication of your CIF in other journals
Please refer to the Notes for Authors of the relevant journal for any special instructions relating toCIF submission.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock K5Pr4FSiO44 - ellipsoid plot