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checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) exp_311

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Structure factor report

Datablock: exp_311
Bond precision: C-C = 0.0020 A Wavelength=0.71073
Cell: a=11.4290(2) b=11.4290(2) c=15.5815(2)
alpha=90 beta=90 gamma=120
Temperature: 293 K
Calculated Reported
Volume 1762.61(7) 1762.61(7)
Space group P -3 c 1 P -3 c 1
Hall group -P 3 2"c -P 3 2"c
Moiety formula 2(C6 H24 Co N6), H12 Na O6, 7(Cl) C6 H24 Co1 N6, 3.5(Cl), 0.5(H12 Na1 O6)
Sum formula C12 H60 Cl7 Co2 N12 Na O6 C6 H30 Cl3.50 Co N6 Na0.50 O3
Mr 857.72 428.86
Dx,g cm-3 1.616 1.616
Z 2 4
Mu (mm-1) 1.530 1.530
F000 896.0 896.0
F000' 899.71
h,k,lmax 16,16,22 16,16,22
Nref 1870 1860
Tmin,Tmax 0.594,0.717 0.600,0.750
Tmin' 0.549
Correction method= # Reported T Limits: Tmin=0.600 Tmax=0.750 AbsCorr = ANALYTICAL
Data completeness= 0.995 Theta(max)= 30.885
R(reflections)= 0.0267( 1643) wR2(reflections)= 0.0736( 1860)
S = 1.057 Npar= 99

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ...... 2.081 Check
Alert level G PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT012_ALERT_1_G No _shelx_res_checksum Found in CIF ...... Please Check PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 4 Note PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 --N1 . 7.2 s.u. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Co1 --N2 . 6.0 s.u. PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 4 ) 0.17 Check PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 Note Cl PLAT794_ALERT_5_G Tentative Bond Valency for Co1 (III) . 3.37 Info 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 8 Note PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ... 1 Note PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
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 16 ALERT level G = General information/check it is not something unexpected 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 4 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

checkCIF publication errors

Alert level A PUBL004_ALERT_1_A The contact author's name and address are missing, _publ_contact_author_name and _publ_contact_author_address. PUBL005_ALERT_1_A _publ_contact_author_email, _publ_contact_author_fax and _publ_contact_author_phone are all missing. At least one of these should be present. PUBL006_ALERT_1_A _publ_requested_journal is missing e.g. 'Acta Crystallographica Section C' PUBL008_ALERT_1_A _publ_section_title is missing. Title of paper. PUBL009_ALERT_1_A _publ_author_name is missing. List of author(s) name(s). PUBL010_ALERT_1_A _publ_author_address is missing. Author(s) address(es). PUBL012_ALERT_1_A _publ_section_abstract is missing. Abstract of paper in English.
7 ALERT level A = Data missing that is essential or data in wrong format 0 ALERT level G = General alerts. Data that may be required is missing

Publication of your CIF

You should 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 nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should 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.

If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

Validation response form

Please find below a validation response form (VRF) that can be filled in and pasted into your CIF.

# start Validation Reply Form
PROBLEM: The contact author's name and address are missing,
PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
PROBLEM: _publ_requested_journal is missing
PROBLEM: _publ_section_title is missing. Title of paper.
PROBLEM: _publ_author_name is missing. List of author(s) name(s).
PROBLEM: _publ_author_address is missing. Author(s) address(es).
PROBLEM: _publ_section_abstract is missing.
# end Validation Reply Form
If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 18/09/2020; check.def file version of 20/08/2020
Datablock exp_311 - ellipsoid plot

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