(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o2460 [ doi:10.1107/S1600536809036228 ]

3,5-Dinitrobenzoyl chloride

H.-Y. Wang, M.-H. Xie, S.-N. Luo, P. Zou and Y.-L. Liu

Online 12 September 2009

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.038
wR factor = 0.097
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     --  C7      ..      10.75 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O3     --  N1      ..      31.61 su   
PLAT432_ALERT_2_B Short Inter X...Y Contact  O5     ..  C7      ..       2.90 Ang. 

Alert level C
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C7'     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  O2      ..       3.12 Ang. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C3      ..       2.98 Ang. 

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           27.49
           From the CIF: _reflns_number_total               2011
           Count of symmetry unique reflns         1109
           Completeness (_total/calc)            181.33%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       902
           Fraction of Friedel pairs measured     0.813
           Are heavy atom types Z>Si present        yes
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      17.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         29      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !

   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   4 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 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
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check