(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m1057-m1059 [ doi:10.1107/S160053680401582X ]

Tetrakis(phenylthiourea-S)copper(I) chloride

Y. Liu and D.-J. Xu

Online 9 July 2004

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.026
wR factor = 0.065
Data-to-parameter ratio = 18.8

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Cu     -   S       ..      20.62 su    

Alert level C
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C5     
PLAT420_ALERT_2_C D-H Without Acceptor       N2     -   H2B    ...          ?       

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               1957
           Count of symmetry unique reflns         1028
           Completeness (_total/calc)            190.37%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       929
           Fraction of Friedel pairs measured     0.904
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion