(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2003). E59, i156-i157 [ doi:10.1107/S1600536803025029 ]

Diammonium tetrathiocyanatocobaltate(II) tetrahydrate

S. Becker, H.-W. Lerner and M. Bolte

Online 8 November 2003

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (N-C) = 0.008 Å
H-atom completeness 1%
R factor = 0.054
wR factor = 0.177
Data-to-parameter ratio = 20.0

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O1

Author Response: The H atoms could not be located.


Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  N2     ..  N2       =       2.68 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  N2     ..  N2       =       2.68 Ang.  

Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    2
           From the CIF: _chemical_formula_weight           391.33
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    4.00   48.04
           H         1.01    0.00    0.00
           Co       58.93    1.00   58.93
           N        14.01    6.00   84.04
           O        16.00    4.00   64.00
           S        32.07    4.00  128.26
           Calculated formula weight              383.28
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.99       
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     391.33       
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.60       

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:   C4 H8 Co1 N6 O4 S4
            Atom count from _chemical_formula_moiety:C4 H16 Co1 N6 O4 S4
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 H8 Co1 N6 O4 S4
            Atom count from the _atom_site data:  C4 Co1 N6 O4 S4
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    2
           From the CIF: _chemical_formula_sum  C4 H8 Co N6 O4 S4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C          8.00      8.00    0.00
           H         16.00      0.00   16.00
           Co         2.00      2.00    0.00
           N         12.00     12.00    0.00
           O          8.00      8.00    0.00
           S          8.00      8.00    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           27.22
           From the CIF: _reflns_number_total                882
           Count of symmetry unique reflns          536
           Completeness (_total/calc)            164.55%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       346
           Fraction of Friedel pairs measured     0.646
           Are heavy atom types Z>Si present          yes

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

   9 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
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion