(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m77 [ doi:10.1107/S1600536809053720 ]

[5,5'-Dihydroxy-2,2'-[o-phenylenebis(nitrilomethylidyne)]diphenolato}copper(II) methanol disolvate

M. Niu, S. Fan, K. Liu, Z. Cao and D. Wang

Online 19 December 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.004 Å
R factor = 0.037
wR factor = 0.099
Data-to-parameter ratio = 12.8

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT432_ALERT_2_C Short Inter X...Y Contact  C7     ..  C9      ..       3.18 Ang. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         68      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            O3  -CU1 -N1  -C7   -144.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O3  -CU1 -N1  -C1     42.00  3.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            O1  -CU1 -N2  -C14   150.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            O1  -CU1 -N2  -C2    -28.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            N2  -CU1 -O1  -C9     27.00  4.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            N1  -CU1 -O3  -C16   -34.00  3.00   1.555   1.555   1.555   1.555  

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

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