THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
You have not supplied any structure factors. As a result the full set of tests cannot be run.
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Structure factor report
Datablock: RMSO22
Cell: / a=19.1211(7) / b=11.6571(5) / c=16.3906(6)
alpha=90 / beta=90.154(3) / gamma=90
Temperature: / 151 K
Calculated / Reported
Volume / 3653.4(2) / 3653.4(2)
Space group / P 21/c / P 1 21/c 1
Hall group / -P 2ybc / -P 2ybc
Moiety formula / C24 H62 Al Li N2 O3 Si4 / C24 H62 Al Li N2 O3 Si4
Sum formula / C24 H62 Al Li N2 O3 Si4 / C24 H62 Al Li N2 O3 Si4
Mr / 573.04 / 573.03
Dx,g cm-3 / 1.042 / 1.042
Z / 4 / 4
Mu (mm-1) / 0.211 / 0.211
F000 / 1264.0 / 1264.0
F000' / 1265.85
h,k,lmax / 25,15,21 / 24,15,21
Nref / 8829 / 8703
Tmin,Tmax / 0.904,0.979 / 0.869,1.000
Tmin' / 0.900
Correction method= # Reported T Limits: Tmin=0.869 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.986 / Theta(max)= 28.000
R(reflections)= 0.0527( 6410) / wR2(reflections)= 0.1345( 8703)
S = 1.014 / Npar= 376
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 C
PLAT213_ALERT_2_C Atom C12 has ADP max/min Ratio ..... 3.2 prolat
PLAT220_ALERT_2_C Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.1 Ratio
PLAT222_ALERT_3_C Non-Solvent Resd 1 H Uiso(max)/Uiso(min) Range 4.4 Ratio
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si1 Check
And 3 other PLAT242 Alerts
More ...
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si2 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si3 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si4 Check
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ...... O1 Check
And 2 other PLAT313 Alerts
More ...
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ...... O2 Check
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ...... O3 Check
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 27 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 15 Report
PLAT012_ALERT_1_G No _shelx_res_checksum found in CIF ...... Please Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 12 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 9 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 3 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 3 Report
PLAT301_ALERT_3_G Main Residue Disorder ...... (Resd 1).. 34% Note
PLAT303_ALERT_2_G Full Occupancy H-Atom H with # Connections 2.00 Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 1 Note
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ...... 150 Note
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
10 ALERT level C = Check. Ensure it is not caused by an omission or oversight
13 ALERT level G = General information/check it is not something unexpected
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
12 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
Datablock: VP1704
Bond precision: / C-C = 0.0034 A / Wavelength=1.54184Cell: / a=12.3904(3) / b=14.4124(3) / c=21.2850(5)
alpha=90 / beta=90 / gamma=90
Temperature: / 123 K
Calculated / Reported
Volume / 3800.98(15) / 3800.98(15)
Space group / P 21 21 21 / P 21 21 21
Hall group / P 2ac 2ab / P 2ac 2ab
Moiety formula / C12 H38 Al N2 Si4, C8 H16 Li O4, C7 H8 / C20 H54 Al Li N2 O4 Si4, C7 H8
Sum formula / C27 H62 Al Li N2 O4 Si4 / C27 H62 Al Li N2 O4 Si4
Mr / 625.07 / 625.07
Dx,g cm-3 / 1.092 / 1.092
Z / 4 / 4
Mu (mm-1) / 1.909 / 1.908
F000 / 1368.0 / 1375.9
F000' / 1375.72
h,k,lmax / 15,17,26 / 15,17,26
Nref / 7662[ 4270] / 7551
Tmin,Tmax / 0.592,0.909 / 0.708,1.000
Tmin' / 0.488
Correction method= # Reported T Limits: Tmin=0.708 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 1.77/0.99 / Theta(max)= 73.490
R(reflections)= 0.0320( 7190) / wR2(reflections)= 0.0837( 7551)
S = 1.022 / Npar= 373
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 C
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.2 Note
Alert level G
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 29 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note
PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 1 Check
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
PLAT982_ALERT_1_G The C-f'= 0.019 Deviates from the IT-value 0.018 Check
And 3 other PLAT982 Alerts
More ...
PLAT982_ALERT_1_G The N-f'= 0.033 Deviates from the IT-value 0.031 Check
PLAT982_ALERT_1_G The O-f'= 0.052 Deviates from the IT-value 0.049 Check
PLAT982_ALERT_1_G The Si-f'= 0.255 Deviates from the IT-value 0.254 Check
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
11 ALERT level G = General information/check it is not something unexpected
6 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
0 ALERT type 5 Informative message, check
Datablock: VP1701
Bond precision: / C-C = 0.0030 A / Wavelength=1.54184Cell: / a=18.2497(3) / b=11.7867(2) / c=16.1366(3)
alpha=90 / beta=93.426(2) / gamma=90
Temperature: / 123 K
Calculated / Reported
Volume / 3464.84(10) / 3464.84(10)
Space group / P 21/c / P 1 21/c 1
Hall group / -P 2ybc / -P 2ybc
Moiety formula / C21 H61 Al Li N5 Si4 / C21 H61 Al Li N5 Si4
Sum formula / C21 H61 Al Li N5 Si4 / C21 H61 Al Li N5 Si4
Mr / 530.03 / 530.02
Dx,g cm-3 / 1.016 / 1.016
Z / 4 / 4
Mu (mm-1) / 1.951 / 1.951
F000 / 1176.0 / 1183.0
F000' / 1182.83
h,k,lmax / 22,14,20 / 22,14,19
Nref / 6941 / 6868
Tmin,Tmax / 0.954,0.962 / 0.580,1.000
Tmin' / 0.943
Correction method= # Reported T Limits: Tmin=0.580 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.989 / Theta(max)= 73.120
R(reflections)= 0.0365( 6189) / wR2(reflections)= 0.1040( 6868)
S = 1.046 / Npar= 314
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 C
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si2 Check
Alert level G
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT303_ALERT_2_G Full Occupancy H-Atom Ha with # Connections 2.00 Check
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 1 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 72 Note
PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 5 Check
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
PLAT982_ALERT_1_G The C-f'= 0.019 Deviates from the IT-value 0.018 Check
And 2 other PLAT982 Alerts
More ...
PLAT982_ALERT_1_G The N-f'= 0.033 Deviates from the IT-value 0.031 Check
PLAT982_ALERT_1_G The Si-f'= 0.255 Deviates from the IT-value 0.254 Check
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
10 ALERT level G = General information/check it is not something unexpected
4 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
2 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Datablock: VP1703
Bond precision: / C-C = 0.0050 A / Wavelength=1.54184Cell: / a=17.8785(3) / b=12.5619(2) / c=17.5361(3)
alpha=90 / beta=90.296(2) / gamma=90
Temperature: / 123 K
Calculated / Reported
Volume / 3938.34(11) / 3938.34(11)
Space group / P 21/c / P 1 21/c 1
Hall group / -P 2ybc / -P 2ybc
Moiety formula / C12 H32 Li N4, C12 H38 Al N2 Si4 / C12 H38 Al N2 Si4, C12 H32 Li N4
Sum formula / C24 H70 Al Li N6 Si4 / C24 H70 Al Li N6 Si4
Mr / 589.14 / 589.13
Dx,g cm-3 / 0.994 / 0.993
Z / 4 / 4
Mu (mm-1) / 1.762 / 1.762
F000 / 1312.0 / 1319.3
F000' / 1319.14
h,k,lmax / 22,15,21 / 22,15,21
Nref / 7912 / 7818
Tmin,Tmax / 0.557,0.838 / 0.443,1.000
Tmin' / 0.471
Correction method= # Reported T Limits: Tmin=0.443 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.988 / Theta(max)= 73.420
R(reflections)= 0.0522( 6487) / wR2(reflections)= 0.1458( 7818)
S = 1.017 / Npar= 376
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 B
PLAT049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ...... 0.9936 Check
Alert level C
PLAT018_ALERT_1_C _diffrn_measured_fraction_theta_max .NE. *_full ! Check
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C16 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of N3 Check
And 4 other PLAT242 Alerts
More ...
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Li1 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si1 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si2 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si3 Check
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.005 Ang.
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.995 Check
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 14 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 8 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 6 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 3 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT230_ALERT_2_GHirshfeld Test Diff for N6 -- C22A .. 6.0 s.u.
PLAT301_ALERT_3_G Main Residue Disorder ...... (Resd 1).. 35% Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 1 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ...... 71 Note
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min). 1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 94 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note
PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 4 Check
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
PLAT982_ALERT_1_G The C-f'= 0.019 Deviates from the IT-value 0.018 Check
And 2 other PLAT982 Alerts
More ...
PLAT982_ALERT_1_G The N-f'= 0.033 Deviates from the IT-value 0.031 Check
PLAT982_ALERT_1_G The Si-f'= 0.255 Deviates from the IT-value 0.254 Check
0 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
20 ALERT level G = General information/check it is not something unexpected
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
11 ALERT type 2 Indicator that the structure model may be wrong or deficient
6 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results 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 CIFs submitted for publication in IUCr journals (ActaCrystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final 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 to CIF submission.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
You have not supplied any structure factors. As a result the full set of tests cannot be run.
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: shelx
Bond precision: / C-C = 0.0057 A / Wavelength=1.54184Cell: / a=14.9972(4) / b=12.4262(3) / c=20.9919(6)
alpha=90 / beta=105.804(3) / gamma=90
Temperature: / 123 K
Calculated / Reported
Volume / 3764.14(18) / 3764.13(18)
Space group / P 21/n / P 21/n
Hall group / -P 2yn / -P 2yn
Moiety formula / C12 H38 Al N2 Si4, C12 H30 Li N4 / ?
Sum formula / C24 H68 Al Li N6 Si4 / C24 H68 Al Li N6 Si4
Mr / 587.12 / 587.12
Dx,g cm-3 / 1.036 / 1.036
Z / 4 / 4
Mu (mm-1) / 1.843 / 1.843
F000 / 1304.0 / 1304.0
F000' / 1311.14
h,k,lmax / 18,15,26 / 18,15,25
Nref / 7584 / 7378
Tmin,Tmax / 0.541,0.692 / 0.818,1.000
Tmin' / 0.379
Correction method= # Reported T Limits: Tmin=0.818 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 0.973 / Theta(max)= 73.474
R(reflections)= 0.0551( 5456) / wR2(reflections)= 0.1649( 7378)
S = 1.044 / Npar= 351
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 C
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ...... 0.00567 Ang.
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
0 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
0 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results 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 CIFs submitted for publication in IUCr journals (ActaCrystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final 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 to CIF submission.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
You have not supplied any structure factors. As a result the full set of tests cannot be run.
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Structure factor report
Datablock: VP1705
Cell: / a=12.8589(2) / b=16.0231(2) / c=19.8745(4)
alpha=90 / beta=90 / gamma=90
Temperature: / 123 K
Calculated / Reported
Volume / 4094.93(12) / 4094.93(12)
Space group / P 21 21 21 / P 21 21 21
Hall group / P 2ac 2ab / P 2ac 2ab
Moiety formula / C16 H32 Na O4, C12 H38 Al N2 Si4 / C28 H70 Al N2 Na O4 Si4
Sum formula / C28 H70 Al N2 Na O4 Si4 / C28 H70 Al N2 Na O4 Si4
Mr / 661.19 / 661.19
Dx,g cm-3 / 1.072 / 1.072
Z / 4 / 4
Mu (mm-1) / 1.892 / 1.891
F000 / 1456.0 / 1464.5
F000' / 1464.30
h,k,lmax / 15,19,24 / 15,19,24
Nref / 8225[ 4567] / 8122
Tmin,Tmax / 0.532,0.567 / 0.465,1.000
Tmin' / 0.447
Correction method= # Reported T Limits: Tmin=0.465 Tmax=1.000 AbsCorr = MULTI-SCAN
Data completeness= 1.78/0.99 / Theta(max)= 73.360
R(reflections)= 0.0344( 7995) / wR2(reflections)= 0.0932( 8122)
S = 1.081 / Npar= 418
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 B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 3 Check
Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.23 Report
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si3 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of Si4 Check
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 9 Note
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 9 Report
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)... Please Check
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 3 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 2 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 2 Report
PLAT301_ALERT_3_G Main Residue Disorder ...... (Resd 1).. 19% Note
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ...... 1 Note
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 Note
C12 H38 Al N2 Si4
PLAT860_ALERT_3_G Number of Least-Squares Restraints ...... 90 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 30 Note
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 2 Note
PLAT960_ALERT_3_G Number of Intensities with I < - 2*sig(I) ... 1 Check
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
PLAT982_ALERT_1_G The C-f'= 0.019 Deviates from the IT-value 0.018 Check
And 4 other PLAT982 Alerts
More ...
PLAT982_ALERT_1_G The N-f'= 0.033 Deviates from the IT-value 0.031 Check
PLAT982_ALERT_1_G The Na-f'= 0.138 Deviates from the IT-value 0.135 Check
PLAT982_ALERT_1_G The O-f'= 0.052 Deviates from the IT-value 0.049 Check
PLAT982_ALERT_1_G The Si-f'= 0.255 Deviates from the IT-value 0.254 Check
0 ALERT level A = Most likely a serious problem - resolve or explain
1 ALERT level B = A potentially serious problem, consider carefully
3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
20 ALERT level G = General information/check it is not something unexpected
7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
6 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
It is advisable to attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the purpose of your study may justify the reported deviations and the more serious of these should normally be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results 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 CIFs submitted for publication in IUCr journals (ActaCrystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to ActaCrystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final 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 to CIF submission.
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.