checkCIF/PLATON report
Structure factors have been supplied for datablock(s) NFP-CIF_publ
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.
No syntax errors found. CIF dictionary Interpreting this report
Datablock: NFP-CIF_publ
Bond precision: P- O = 0.1130 A Wavelength=1.54060
Cell: a=14.339(3) b=14.337(3) c=14.3642(13)
alpha=90 beta=90 gamma=90
Temperature: 298 K
Calculated Reported
Volume 2953.1(9) 2953.1(3)
Space group P 21 21 21 P 21 21 21
Hall group P 2ac 2ab ?
Moiety formula Fe4 O36 P12, 4(Na) ?
Sum formula Fe4 Na4 O36 P12 Fe4 Na4 O36 P12
Mr 1263.00 1263.00
Dx,g cm-3 2.841 0.000
Z 4 4
Mu (mm-1) 23.577 0.000
F000 2464.0 0.0
F000’ 2470.15
h,k,lmax
Nref
Tmin,Tmax
Tmin’
Correction method= Not given
Data completeness= Theta(max)=
R(reflections)= wR2(reflections)=
S = Npar=
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 G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension 3 Info
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 6 Units
PLAT791_ALERT_4_G The Model has Chirality at P3 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at P4 (Chiral SPGR) S Verify
PLAT791_ALERT_4_G The Model has Chirality at P7 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at P8 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at P10 (Chiral SPGR) R Verify
PLAT791_ALERT_4_G The Model has Chirality at P11 (Chiral SPGR) S Verify
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found Please Check
PLAT986_ALERT_1_G No non-zero f’ Anomalous Scattering Values Found Please Check
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
0 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
3 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
0 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
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 (Acta Crystallographica, Journal of Applied
Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta
Crystallographica Section C or E, 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.
PLATON version of 29/01/2015; check.def file version of 29/01/2015
Datablock NFP-CIF_publ - ellipsoid plot
