(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3009-m3011 [ doi:10.1107/S1600536806042802 ]

catena-Poly[[[(dipyrido[3,2-a:2',3'-c]phenazine)cobalt(II)]--benzene-1,3-dicarboxylato] hemihydrate]

Q.-W. Wang, Q.-L. Meng, Z.-X. Yu and X.-H. Zhao

Online 25 October 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.008 Å
H-atom completeness 94%
Disorder in solvent or counterion
R factor = 0.068
wR factor = 0.139
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.71 Ratio

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.111
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.450
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.45      
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 ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.34 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O4     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          8      

Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C26 H15 Co1 N4 O4.5
            Atom count from the _atom_site data:  C26 H14 Co1 N4 O4.5
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    8
           From the CIF: _chemical_formula_sum  C26 H15 Co N4 O4.50
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        208.00    208.00    0.00
           H        120.00    112.00    8.00
           Co         8.00      8.00    0.00
           N         32.00     32.00    0.00
           O         36.00     36.00    0.00
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           27.48
           From the CIF: _reflns_number_total               4802
           Count of symmetry unique reflns         2714
           Completeness (_total/calc)            176.93%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2088
           Fraction of Friedel pairs measured     0.769
           Are heavy atom types Z>Si present        yes

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

   6 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
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check