(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, m1377-m1378 [ doi:10.1107/S1600536808031887 ]

[(-)-(1S,2S)-N,N'-Bis(2-oxidobenzylidene)-1,2-diphenylethane-1,2-diamine]bis(pyridine)cobalt(III) perchlorate methanol hemisolvate hemihydrate

Y.-T. Chen

Online 9 October 2008

Key indicators

Single-crystal X-ray study
T = 273 K
Mean (C-C) = 0.007 Å
Disorder in solvent or counterion
R factor = 0.050
wR factor = 0.145
Data-to-parameter ratio = 16.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    --  C26     ..       5.22 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C26    --  C27     ..       5.98 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.80 Sigma
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     

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           25.99
           From the CIF: _reflns_number_total               7407
           Count of symmetry unique reflns         4152
           Completeness (_total/calc)            178.40%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3255
           Fraction of Friedel pairs measured     0.784
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         13      
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................      19.00 Perc.
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C15    ...          S      
PLAT791_ALERT_4_G Confirm the Absolute Configuration of C16    ...          S      

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check