Acta Cryst. (2005). E61, m1350-m1351  [ doi:10.1107/S1600536805018696 ]

Bis[2-(hydroxymethyl)pyridine-²N,O]dinitratocopper(II)

F. He and D. Liu

Online 17 June 2005

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.002 Å
Some non-H atoms missing
• R factor = 0.025
• wR factor = 0.076
• Data-to-parameter ratio = 14.4

checkCIF/PLATON results

No syntax errors found



Alert level A
ABSMU01_ALERT_1_A  The ratio of given/expected absorption coefficient lies
               outside the range 0.90 <> 1.10
            Calculated value of mu =     2.970
            Value of mu given      =     1.485
CHEMW03_ALERT_2_A ALERT: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
           From the CIF: _cell_formula_units_Z                    4
           From the CIF: _chemical_formula_weight           405.82
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    6.00   72.07
           H         1.01    7.00    7.06
           N        14.01    2.00   28.01
           O        16.00    4.00   64.00
           Cu       63.55    0.50   31.77
           Calculated formula weight              202.90
DENSD01_ALERT_1_A  The ratio of the submitted crystal density and that
            calculated from the formula is outside the range 0.90 <> 1.10
            Crystal density given    =      1.767
            Calculated crystal density =      3.533
PLAT043_ALERT_1_A Check Reported Molecular Weight ................     405.82       
PLAT046_ALERT_1_A Reported Z, MW and D(calc) are Inconsistent ....       3.53       
PLAT731_ALERT_1_A Bond    Calc  1.4245(18), Rep 1.42450(10) ......       9.90 su-Rat
              O1   -C1      1.555   1.555                                       

Alert level C
CRYSC01_ALERT_1_C The word below has not been recognised as a standard
            identifier.
            deep
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.98       
PLAT145_ALERT_4_C su on beta     Small or Missing  (x 10000) .....          1 Deg.  
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu1    -   O1      ..       6.97 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            O1  -CU1 -O1  -C1      5.00  0.00   3.666   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            N1  -CU1 -N1  -C2     17.00  0.00   3.666   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            N1  -CU1 -N1  -C6      0.00  0.00   3.666   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:C12 H14 Cu1 N4 O8
            Atom count from the _atom_site data:  C6 H7 Cu0.5 N2 O4
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C12 H14 Cu N4 O8
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         48.00     24.00   24.00
           H         56.00     28.00   28.00
           Cu         4.00      2.00    2.00
           N         16.00      8.00    8.00
           O         32.00     16.00   16.00

   6 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 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
   5 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
   5 ALERT type 4 Improvement, methodology, query or suggestion

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