(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1531-m1533 [ doi:10.1107/S1600536805021501 ]

Tris(ethylenediamine)cobalt(III) nonaiododibismuthate

A. M. Goforth, R. E. Hipp, M. D. Smith, L. Peterson and H.-C. zur Loye

Online 13 July 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.030 Å
Disorder in main residue
R factor = 0.030
wR factor = 0.071
Data-to-parameter ratio = 31.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          2       
PLAT301_ALERT_3_B Main Residue  Disorder .........................      28.00 Perc. 
PLAT342_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         30       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR) is > 1.10
            Tmin and Tmax reported:      0.206     0.423
            Tmin and Tmax expected:      0.140     0.423
            RR =      1.466
            Please check that your absorption correction is appropriate.
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT060_ALERT_3_C Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.49       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         24       

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           26.39
           From the CIF: _reflns_number_total               3216
           Count of symmetry unique reflns         1680
           Completeness (_total/calc)            191.43%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1536
           Fraction of Friedel pairs measured     0.914
           Are heavy atom types Z>Si present        yes

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

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