(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o1118 [ doi:10.1107/S1600536811009019 ]

A second monoclinic polymorph of ethylenediammonium bis(hydrogen squarate) monohydrate

L. Zenkhri, T. Bataille and N. Audebrand

Online 13 April 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.002 Å
R factor = 0.044
wR factor = 0.116
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.10      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.24      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H4     with # Connections          2      
PLAT303_ALERT_2_C Full Occupancy H-Atom  H7     with # Connections          2      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
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         14      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          1      
PLAT953_ALERT_1_C Reported and Actual Hmax Values in FCF Differ by          4      
PLAT955_ALERT_1_C Reported and Actual Lmax Values in FCF Differ by          4      

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           27.45
           From the CIF: _reflns_number_total               2957
           From the CIF: _diffrn_reflns_limit_ max hkl   14.   11.   18.
           From the CIF: _diffrn_reflns_limit_ min hkl  -13.  -11.  -18.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   18.   11.   14.
           Calculated minimum hkl  -18.  -11.  -14.
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          2      
PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension .          2      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT950_ALERT_5_G Reported and Calculated Hmax Values Differ by ..          4      
PLAT952_ALERT_5_G Reported and Calculated Lmax Values Differ by ..         -4      

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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   4 ALERT type 5 Informative message, check