(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m603-m604 [ doi:10.1107/S1600536808008179 ]

Three-dimensional hydrogen-bonded supramolecular assembly in tetrakis(1,3,5-triaza-7-phosphaadamantane)copper(I) chloride hexahydrate

A. M. Kirillov, P. Smolenski, M. F. C. Guedes da Silva, M. N. Kopylovich and A. J. L. Pombeiro

Online 2 April 2008

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (N-C) = 0.003 Å
R factor = 0.034
wR factor = 0.093
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.34      

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C24 H60 Cl1 Cu1 N12 O6 P4
            Atom count from _chemical_formula_moiety:C24 H60 Cl0.96 Cu1 N12 O6 P
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.01
           From the CIF: _reflns_number_total                447
           From the CIF: _diffrn_reflns_limit_ max hkl   23.   11.   25.
           From the CIF: _diffrn_reflns_limit_ min hkl  -24.  -16.   -6.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   25.   25.   25.
           Calculated minimum hkl  -25.  -25.  -25.
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           27.01
           From the CIF: _reflns_number_total                447
           Count of symmetry unique reflns            0
           Completeness (_total/calc)      Infinity    %
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       447
           Fraction of Friedel pairs measured Infinity
           Are heavy atom types Z>Si present        yes

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

   2 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check