(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m815 [ doi:10.1107/S1600536811019672 ]

Diaqua[5,5'-dicarboxy-2,2'-(ethane-1,2-diyl)bis(1H-imidazole-4-carboxylato)]cobalt(II)

Y. Wang and X.-L. Gao

Online 28 May 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.047
wR factor = 0.079
Data-to-parameter ratio = 11.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          7      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          5      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          2      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         82 Perc.

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           26.00
           From the CIF: _reflns_number_total               2693
           Count of symmetry unique reflns         1576
           Completeness (_total/calc)            170.88%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1117
           Fraction of Friedel pairs measured     0.709
           Are heavy atom types Z>Si present        yes
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.20      
PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum ....          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT432_ALERT_2_G Short Inter X...Y Contact  C4     ..  C11     ..       3.19 Ang. 

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   6 ALERT level G = General information/check it is not something unexpected

   3 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
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check