checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s93
Bond precision: C-C = 0.0097 A Wavelength=0.71073
Cell: a=14.7387(12) b=10.7713(9) c=23.365(2)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3709.3(5) 3709.4(6)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n P 2c -2n
Moiety formula C21 H12 Br F6 Fe N ?
Sum formula C21 H12 Br F6 Fe N C21 H12 Br F6 Fe N
Mr 528.07 528.08
Dx,g cm-3 1.891 1.891
Z 8 8
Mu (mm-1) 3.034 3.034
F000 2080.0 2080.0
F000' 2081.71
h,k,lmax 19,13,30 19,13,30
Nref 4352[ 8497] 8235
Tmin,Tmax 0.280,0.859 0.281,0.863
Tmin' 0.176
Correction method= MULTI-SCAN
Data completeness= 1.89/0.97 Theta(max)= 27.480
R(reflections)= 0.0523( 6449) wR2(reflections)= 0.1409( 8235)
S = 1.040 Npar= 542

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 PLAT213_ALERT_2_B Atom C32 has ADP max/min Ratio ..... 5.00 oblat
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.425 From the CIF: _refine_ls_abs_structure_Flack_su 0.013 PLAT213_ALERT_2_C Atom F32 has ADP max/min Ratio ..... 3.40 prola PLAT213_ALERT_2_C Atom C49 has ADP max/min Ratio ..... 3.60 oblat PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C50 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C31 - C32 ... 1.37 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br1 .. F34 .. 3.16 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br31 .. F4 .. 3.15 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C21 H12 Br F6 Fe N
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 8235 Count of symmetry unique reflns 4352 Completeness (_total/calc) 189.22% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3883 Fraction of Friedel pairs measured 0.892 Are heavy atom types Z>Si present yes PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 669 PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.43
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 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 s93 - ellipsoid plot

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