(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1174 [ doi:10.1107/S1600536811013675 ]

N,N'-Dicarboxy-N,N'-dicarboxylato(m-phenylene)dimethanaminium monohydrate

Y.-X. Qiang, S.-R. Zhu and M. Shao

Online 22 April 2011

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.004 Å
R factor = 0.030
wR factor = 0.069
Data-to-parameter ratio = 7.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.50      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          2      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         13      

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           27.46
           From the CIF: _reflns_number_total               1891
           Count of symmetry unique reflns         1906
           Completeness (_total/calc)             99.21%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2      
PLAT792_ALERT_1_G Note: The Model has Chirality at N1     (Verify)          R      
PLAT792_ALERT_1_G Note: The Model has Chirality at N2     (Verify)          R      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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