(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m568-m570 [ doi:10.1107/S1600536804008207 ]

Bis(2-formylpyridine semicabazonato)nickel(II)

J. Zhou, Z.-F. Chen, X.-W. Wang, Y.-S. Tan, H. Liang and Y. Zhang

Online 17 April 2004

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.004 Å
R factor = 0.026
wR factor = 0.056
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.445
           From the CIF: _refine_ls_abs_structure_Flack_su    0.010
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.44       
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?       
PLAT420_ALERT_2_C D-H Without Acceptor       N8     -   H8B    ...          ?       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         21     
            N6  -NI1 -N2  -C6    166.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26     
            N6  -NI1 -N2  -N3    -12.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43     
            N2  -NI1 -N6  -C13   -80.00  4.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         48     
            N2  -NI1 -N6  -N7    100.00  4.00   1.555   1.555   1.555   1.555   

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           27.50
           From the CIF: _reflns_number_total               3413
           Count of symmetry unique reflns         1901
           Completeness (_total/calc)            179.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1512
           Fraction of Friedel pairs measured     0.795
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 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
   3 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
   7 ALERT type 4 Improvement, methodology, query or suggestion