(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m722-m724 [ doi:10.1107/S1600536805008305 ]

catena-Poly[[[4-bromo-2-(2-dimethylaminoethyliminomethyl)phenolato]zinc(II)]--thiocyanato]

G.-R. Yue, X.-Y. Lei, X.-J. Xu and G.-Q. Xue

Online 25 March 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.008 Å
R factor = 0.041
wR factor = 0.093
Data-to-parameter ratio = 18.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.94       

Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.96       
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.06       
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _reflns_number_total               6356
           From the CIF: _diffrn_reflns_limit_ max hkl   15.    9.   35.
           From the CIF: _diffrn_reflns_limit_ min hkl  -15.   -9.  -35.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   15.    9.   43.
           Calculated minimum hkl  -15.   -9.  -43.
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               6356
           Count of symmetry unique reflns         3444
           Completeness (_total/calc)            184.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2912
           Fraction of Friedel pairs measured     0.846
           Are heavy atom types Z>Si present          yes

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

   1 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
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion