(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2006). E62, m3127-m3128 [ doi:10.1107/S1600536806044126 ]

Poly[diaquatris[(E)-4,4'-(ethene-1,2-diyl)dibenzoato]trimanganese(II)]

H.-Y. Wang, S. Gao, J.-G. Zhao and S. W. Ng

Online 31 October 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (O-C) = 0.006 Å
Disorder in main residue
R factor = 0.069
wR factor = 0.251
Data-to-parameter ratio = 20.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Mn1

Author Response: ... The U(Mn) is normal but that of the coordinated water is large. This water molecule is not hydrogen bonded to acceptor sites.

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     216.00 A   3

Author Response: ... The structure is porous.


Alert level B
PLAT301_ALERT_3_B Main Residue  Disorder .........................      39.00 Perc.

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.661     0.892
            Tmin(prime) and Tmax expected:      0.788     0.890
            RR(prime) =      0.837
            Please check that your absorption correction is appropriate.
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.251
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 ............       3.00 Ratio
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.83      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O1     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O2  -MN2 -O2  -C1     12.00  0.00  10.555   1.555   1.555   1.555  

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:C48 H34 Mn3 O14
            Atom count from the _atom_site data:  C48 H33.96 Mn3 O14
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    3
           From the CIF: _chemical_formula_sum  C48 H34 Mn3 O14
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        144.00    144.00    0.00
           H        102.00    101.88    0.12
           Mn         9.00      9.00    0.00
           O         42.00     42.00    0.00
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    

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

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check