(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3110-m3111 [ doi:10.1107/S1600536806044308 ]

{2-[(E)-(2-Chlorophenoxyacetyl)hydrazonomethyl]phenolato}(imidazolyl)nickel(II)

H.-H. Zhang

Online 27 October 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.033
wR factor = 0.085
Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   O2      ..       5.04 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   N1      ..       5.90 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   N3      ..       7.68 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     

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           26.50
           From the CIF: _reflns_number_total               3775
           Count of symmetry unique reflns         2069
           Completeness (_total/calc)            182.46%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1706
           Fraction of Friedel pairs measured     0.825
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   4 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
   4 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