(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m1007 [ doi:10.1107/S1600536810028771 ]

Hexaaquacobalt(II) 3,3'-dicarboxybiphenyl-4,4'-dicarboxylate

Y.-H. Zhang, J.-M. Han and Z.-Z. Li

Online 24 July 2010

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.048
wR factor = 0.169
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.595        125      

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.94      
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C1     -   C7     ...       1.53 Ang. 
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C6     -   C8     ...       1.53 Ang. 
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         Co1     

Alert level G
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.       0.13       
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    

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

   4 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
   4 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