(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m339-m341 [ doi:10.1107/S160053680600136X ]

Hexaaqua(4-chloro-3-formylbenzenesulfonato)calcium(II) 4-chloro-3-formylbenzenesulfonate monohydrate

D. Wallace, J. Reglinski, M. K. Taylor and A. R. Kennedy

Online 20 January 2006

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.004 Å
R factor = 0.035
wR factor = 0.067
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       5.47 Ratio

Author Response: The structure contains a large number of water molecules which in turn occupy a large range of different site types. The individual H U values appear unsurprising.


Alert level B
ABSTM02_ALERT_3_B  The ratio of Tmax/Tmin expected RT(exp) is > 1.20
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.749     0.928
            RT(exp) =      1.240
PLAT057_ALERT_3_B Correction for Absorption Required   RT(exp) ...       1.24       
PLAT417_ALERT_2_B Short Inter D-H..H-D       H10W   ..  H13W    ..       2.06 Ang.  

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.440
           From the CIF: _refine_ls_abs_structure_Flack_su    0.030
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero .......       0.44       
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          2 Deg.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  O2      ..       3.06 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O7      ..       3.01 Ang.  

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C14 H22 Ca1 Cl2 O15 S2
            Atom count from _chemical_formula_moiety:
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               5190
           Count of symmetry unique reflns         2720
           Completeness (_total/calc)            190.81%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2470
           Fraction of Friedel pairs measured     0.908
           Are heavy atom types Z>Si present        yes

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

   2 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
   3 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion