(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m467-m469 [ doi:10.1107/S1600536801015227 ]

trans-Bis(1,4-butanediamine)dichlorocobalt(III) chloride monohydrate

K. Fujimoto, K. Nagata, H. Suzuki and K. Kanamori

Online 29 September 2001

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.014 Å
Disorder in main residue
R factor = 0.033
wR factor = 0.082
Data-to-parameter ratio = 12.7

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_111  Alert B ADDSYM detects (pseudo) centre of symmetry ...         86 Perc Fit

PLAT_113  Alert B ADDSYM suggests Pseudo/New Spacegroup ........       C2/c


 Alert Level C:



PLAT_301  Alert C Main Residue Disorder ........................      12.00 Perc.

PLAT_420  Alert C D-H Without Acceptor       N1     -   H1B               ?

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           29.98                 
         From the CIF: _reflns_number_total               2259                  
         Count of symmetry unique reflns         2230                           
         Completeness (_total/calc)            101.30%                          
         TEST3: Check Friedels for noncentro structure                          
         Estimate of Friedel pairs measured        29                           
         Fraction of Friedel pairs measured     0.013                           
         Are heavy atom types Z>Si present          yes                         
          WARNING: Large fraction of Friedel related reflns may                 
                   be needed to determine absolute structure                    


 0 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 2 Alert Level C = Please check