Acta Cryst. (2004). E60, m1747-m1749  [ doi:10.1107/S1600536804027096 ]

Bis(-9-oxidofluorene-9-carboxylato-³O,O':O)bis[aqua(1H-imidazole-N³)copper(II)] methanol solvate

L.-H. Huo, S. Gao, H. Zhao and S. W. Ng

Online 6 November 2004

Key indicators

• Single-crystal X-ray study
• T = 295 K
• Mean (C-C) = 0.005 Å
• Disorder in solvent or counterion
• R factor = 0.034
• wR factor = 0.086
• Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.73       
PLAT420_ALERT_2_B D-H Without Acceptor       O1W    -   H1W2   ...          ?       

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.513     0.788
            Tmin' and Tmax expected:      0.607     0.778
            RR' =      0.834
            Please check that your absorption correction is appropriate.
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.360
           From the CIF: _refine_ls_abs_structure_Flack_su    0.010
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.36       
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 
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.82       
PLAT127_ALERT_1_C Implicit Hall Symbol Inconsistent with Expl ....    A2 -ba2       
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        Cu1     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT432_ALERT_2_C Short Inter X...Y Contact  O2     ..  C18     ..       2.95 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H1W1    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.850(10) ......       3.00 su-Rat
              O1W  -H1W2    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(4), Rep   0.850(10) ......       4.00 su-Rat
              O1W  -H1#     1.555   1.555                                       

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           27.50
           From the CIF: _reflns_number_total               3785
           Count of symmetry unique reflns         2023
           Completeness (_total/calc)            187.10%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1762
           Fraction of Friedel pairs measured     0.871
           Are heavy atom types Z>Si present          yes

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

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

Copyright © International Union of Crystallography
IUCr Webmaster