(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m2992-m2994 [ doi:10.1107/S1600536806040232 ]

(1-Cyclopentano-4-ethyl-3-thiosemicarbazone)iodobis(triphenylphosphino)copper(I) acetonitrile disolvate

R. Venkatraman, L. Sitole, M. R. Wilson and F. R. Fronczek

Online 25 October 2006

Key indicators

Single-crystal X-ray study
T = 115 K
Mean (C-C) = 0.004 Å
R factor = 0.030
wR factor = 0.068
Data-to-parameter ratio = 25.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  I1     -   Cu1     ..       9.58 su   

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           30.50
           From the CIF: _reflns_number_total              13660
           Count of symmetry unique reflns         7718
           Completeness (_total/calc)            176.99%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      5942
           Fraction of Friedel pairs measured     0.770
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 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
   1 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