(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3137-m3139 [ doi:10.1107/S1600536806043376 ]

(4,7-Dimethyl-1,10-phenanthroline)(ethylenediamine)platinum(II) dichloride tris(deuterium oxide) solvate

C. R. Brodie, P. Turner, N. J. Wheate and J. R. Aldrich-Wright

Online 31 October 2006

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.004 Å
R factor = 0.018
wR factor = 0.038
Data-to-parameter ratio = 17.0

checkCIF/PLATON results

No syntax errors found




Alert level B
CHEMS01_ALERT_1_B  The sum formula contains elements in the wrong order.
            D  precedes Cl
            Sequence must be C, H, then alphabetical.

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97      
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.54      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10      
PLAT731_ALERT_1_C Bond    Calc     0.87(4), Rep   0.864(18) ......       2.22 su-Ra
              O1   -D1OA    1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.87(4), Rep   0.864(18) ......       2.22 su-Ra
              O1   -D1#     1.555   1.555                                      

Alert level G
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   FI
            From the CIF: _chemical_formula_sum:C16 H16 Cl2 D10 N4 O3 Pt1

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

   5 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
   1 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