(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o2924-o2925 [ doi:10.1107/S1600536806040840 ]

(E)-1-[3-Methoxy-4-(4-methylphenylsulfonyloxy)benzylidene]-2-(4-nitrophenyl)hydrazine: a monoclinic polymorph

X. Chen and M. Yu

Online 13 October 2006

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.004 Å
R factor = 0.039
wR factor = 0.098
Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    S1     -   O5      ..       5.36 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C18     

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           26.40
           From the CIF: _reflns_number_total               3643
           Count of symmetry unique reflns         2217
           Completeness (_total/calc)            164.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1426
           Fraction of Friedel pairs measured     0.643
           Are heavy atom types Z>Si present        yes

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

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