Acta Cryst. (2004). E60, m1189-m1190  [ doi:10.1107/S1600536804017908 ]

catena-Poly[[diaquamanganese(II)]--iminodiacetato-⁴O,N,O':O'']

Q.-Z. Zhang and C.-Z. Lu

Online 31 July 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.002 Å
• H-atom completeness 78%
• R factor = 0.018
• wR factor = 0.047
• Data-to-parameter ratio = 11.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          4       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.82 Ratio 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            O5  -MN1 -O3  -C4     22.70  0.50   1.555   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:C4 H9 Mn1 N1 O6
            Atom count from the _atom_site data:  C4 H7 Mn1 N1 O6
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    4
           From the CIF: _chemical_formula_sum  C4 H9 Mn N O6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         16.00     16.00    0.00
           H         36.00     28.00    8.00
           Mn         4.00      4.00    0.00
           N          4.00      4.00    0.00
           O         24.00     24.00    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           27.47
           From the CIF: _reflns_number_total               1536
           Count of symmetry unique reflns          918
           Completeness (_total/calc)            167.32%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       618
           Fraction of Friedel pairs measured     0.673
           Are heavy atom types Z>Si present          yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion


checkCIF publication errors

Alert level A
PUBL002_ALERT_1_A  The contact author's address is missing,
            _publ_contact_author_address.
PUBL006_ALERT_1_A  _publ_requested_journal is missing
            e.g. 'Acta Crystallographica Section C'

   2 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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