(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3509-m3510 [ doi:10.1107/S1600536806049609 ]

catena-Poly[[(N,N-dimethylpropane-1,3-diamine)thiocyanatonickel(II)]--thiocyanato]

G. Chen

Online 30 November 2006

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.029
wR factor = 0.067
Data-to-parameter ratio = 19.6

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    0.576
           From the CIF: _refine_ls_abs_structure_Flack_su    0.014
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.58      
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         N3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     

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               2542
           Count of symmetry unique reflns         1446
           Completeness (_total/calc)            175.80%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1096
           Fraction of Friedel pairs measured     0.758
           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
   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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check