checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s94
Bond precision: C-C = 0.0095 A Wavelength=0.71073
Cell: a=15.9575(4) b=8.8522(2) c=13.7492(3)
alpha=90 beta=101.905(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1900.42(8) 1900.42(8)
Space group P c Pc
Hall group P -2yc P 2yc
Moiety formula C24 H14 Br2 Fe O2 ?
Sum formula C24 H14 Br2 Fe O2 C24 H14 Br2 Fe O2
Mr 550.00 550.02
Dx,g cm-3 1.922 1.922
Z 4 4
Mu (mm-1) 5.018 5.018
F000 1080.0 1080.0
F000' 1079.54
h,k,lmax 20,11,17 20,11,17
Nref 4359[ 8707] 7305
Tmin,Tmax 0.490,0.951 0.355,0.951
Tmin' 0.269
Correction method= MULTI-SCAN
Data completeness= 1.68/0.84 Theta(max)= 27.480
R(reflections)= 0.0445( 6547) wR2(reflections)= 0.1057( 7305)
S = 1.033 Npar= 524

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 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Explicit P 2yc PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C24 H14 Br2 Fe O2
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 7305 Count of symmetry unique reflns 4359 Completeness (_total/calc) 167.58% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2946 Fraction of Friedel pairs measured 0.676 Are heavy atom types Z>Si present yes PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C13 -C22 1.46 Ang. PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C43 -C52 1.46 Ang. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 1 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 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


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 13/08/2009; check.def file version of 12/08/2009
Datablock s94 - ellipsoid plot

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