(IUCr) Crystallography Journals Online checkcif report

Acta Cryst. (2007). E63, i30-i32 [ doi:10.1107/S1600536806056194 ]

Poly[triaquaocta--cyano-dicopper(II)molybdate(IV) monohydrate]

Y. Zhang, T. Hozumi, K. Hashimoto and S. Ohkoshi

Online 10 January 2007

Key indicators

Single-crystal X-ray study
T = 90 K
Mean (N-C) = 0.004 Å
H-atom completeness 1%
R factor = 0.037
wR factor = 0.099
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O4

Author Response: ... see _publ_section_exptl_refinement


Alert level B
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.67      
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O4      ..       2.76 Ang. 

Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.559     0.705
            Tmin(prime) and Tmax expected:      0.697     0.705
            RR(prime) =      0.801
            Please check that your absorption correction is appropriate.
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                    8
           From the CIF: _chemical_formula_weight           503.23
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           Cu       63.55    2.00  127.09
           Mo       95.94    1.00   95.94
           C        12.01    8.00   96.09
           N        14.01    8.00  112.06
           H         1.01    0.00    0.00
           O        16.00    4.00   64.00
           Calculated formula weight              495.17
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      3.410
            Test value =      3.150
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
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 ................     503.23      
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.79      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       3.41 e/A   
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.10 prola
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  O4      ..       2.87 Ang. 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            N2  -CU2 -N7  -C7     -6.00  4.00   1.555   1.555   8.446   8.446  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            N7  -CU2 -N2  -C2    -96.00  3.00   8.446   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N2  -CU2 -N7  -C7     -6.00  4.00   7.556   1.555   2.545   2.545  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            N7  -CU2 -N2  -C2    -96.00  3.00   2.545   1.555   7.556   7.556  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            N3  -CU3 -N5  -C5    108.00  2.00   1.555   1.555   8.456   8.456  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         18     
            N5  -CU3 -N3  -C3    -24.00  2.00   8.456   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         19     
            N3  -CU3 -N5  -C5    108.00  2.00   7.556   1.555   2.555   2.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         20     
            N5  -CU3 -N3  -C3    -24.00  2.00   2.555   1.555   7.556   7.556  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         26     
            O1  -CU1 -N4  -C4    -42.40  1.90   1.555   1.555   2.545   2.545  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         27     
            O1  -CU1 -N8  -C8     36.30  1.30   1.555   1.555   5.656   5.656  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         29     
            N1  -CU1 -N4  -C4     48.50  1.90   1.555   1.555   2.545   2.545  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         36     
            N8  -CU1 -N4  -C4    145.20  1.90   5.656   1.555   2.545   2.545  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         38     
            N6  -CU1 -N4  -C4   -119.10  1.90   3.554   1.555   2.545   2.545  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         41     
            CU1 -N4  -C4  -MO     45.00  5.00   2.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         42     
            CU1 -N8  -C8  -MO     20.00  3.00   5.656   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         43     
            CU1 -N6  -C6  -MO    -85.00  4.00   3.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         44     
            CU3 -N5  -C5  -MO    -38.00  5.00   2.545   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         45     
            CU2 -N7  -C7  -MO     14.00 11.00   2.555   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:C8 H8 Cu2 Mo1 N8 O4
            Atom count from the _atom_site data:  C8 Cu2 Mo1 N8 O4
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    8
           From the CIF: _chemical_formula_sum  C8 H8 Cu2 Mo N8 O4
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         64.00     64.00    0.00
           H         64.00      0.00   64.00
           Cu        16.00     16.00    0.00
           Mo         8.00      8.00    0.00
           N         64.00     64.00    0.00
           O         32.00     32.00    0.00
CHEMS02_ALERT_1_G  Please check that you have entered the correct
            _publ_requested_category classification of your compound;
            FI or CI or EI for inorganic; FM or CM or EM for metal-organic;
            FO or CO or EO for organic.
            From the CIF: _publ_requested_category   FI
            From the CIF: _chemical_formula_sum:C8 H8 Cu2 Mo1 N8 O4

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

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