Acta Cryst. (2005). E61, m611-m613  [ doi:10.1107/S160053680500557X ]

Hexakis(₄-2-amino-2-methylpropane-1,3-diolato)hexachloroheptairon(II,III) acetonitrile disolvate monohydrate

G. Labat, C. Boskovic and H. U. Güdel

Online 4 March 2005

Key indicators

• Single-crystal X-ray study
• T = 153 K
• Mean (C-C) = 0.017 Å
• H-atom completeness 97%
• Disorder in solvent or counterion
• R factor = 0.065
• wR factor = 0.169
• Data-to-parameter ratio = 15.4

checkCIF/PLATON results

No syntax errors found




Alert level B
RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
            Rint given   0.180
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.18       
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         17       
PLAT395_ALERT_2_B Deviating  X-O-Y  Angle from 120 Deg for   <O1WB     180.00 Deg.  

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.402     0.624
            Tmin' and Tmax expected:      0.481     0.624
            RR' =      0.835
            Please check that your absorption correction is appropriate.
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            block
CRYSC01_ALERT_1_C No recognised colour has been given for crystal colour.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.81       
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         C5     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.43       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      14.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.89(7), Rep     0.89(2) ......       3.50 su-Rat
              N1   -H1      1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.89(5), Rep     0.89(2) ......       2.50 su-Rat
              N1   -H2      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(7), Rep     0.89(2) ......       3.50 su-Rat
              N1   -H1      1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(5), Rep     0.89(2) ......       2.50 su-Rat
              N1   -H2      1.555   1.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.14 Ratio 

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:C28 H62 Cl6 Fe7 N8 O13
            Atom count from the _atom_site data:  C28 H59.94 Cl6 Fe7 N8 O13
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    3
           From the CIF: _chemical_formula_sum  C28 H62 Cl6 Fe7 N8 O13
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         84.00     84.00    0.00
           H        186.00    179.82    6.18
           Cl        18.00     18.00    0.00
           Fe        21.00     21.00    0.00
           N         24.00     24.00    0.00
           O         39.00     39.00    0.00

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

  11 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   5 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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