(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m682-m684 [ doi:10.1107/S1600536804009717 ]

A one-dimensional polymeric nickel(II) complex of an imino nitroxide radical with thiocyanate bridges

S.-P. Wang, D.-Z. Gao, D.-Z. Liao and Z.-H. Jiang

Online 30 April 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
R factor = 0.051
wR factor = 0.112
Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19       
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         N1     
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         N2     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C1     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C2     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       

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           25.03
           From the CIF: _reflns_number_total               3118
           Count of symmetry unique reflns         1814
           Completeness (_total/calc)            171.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1304
           Fraction of Friedel pairs measured     0.719
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   6 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
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion