(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2003). E59, m964-m966 [ doi:10.1107/S1600536803021445 ]

catena-Poly[[[di--chloro-bis[(5-nitro-1,10-phenanthroline)copper(II)]]--terephthalato] bis(N,N'-dimethylformamide)]

H.-P. Xiao and L.-G. Zhu

Online 7 October 2003

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.049
wR factor = 0.124
Data-to-parameter ratio = 13.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.99       

Alert level C
CHEMW01_ALERT_1_C  The ratio of given/expected molecular weight as calculated
            from the _chemical_formula_sum lies outside
            the range 0.99 <> 1.01
            Calculated formula weight =   934.6944
            Formula weight given      =   958.7000
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          9       
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.96 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         O2     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         N3     
PLAT243_ALERT_4_C High Solvent U(eq) as Compared to Neighbors ....        C17     
PLAT244_ALERT_4_C Low Solvent  U(eq) as Compared to Neighbors ....         N4     

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:   C36 H32 Cl2 Cu2 N8 O10
            Atom count from _chemical_formula_moiety:C38 H32 Cl2 Cu2 N8 O10
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:C36 H32 Cl2 Cu2 N8 O10
            Atom count from the _atom_site data:  C38 H32 Cl2 Cu2 N8 O10
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    1
           From the CIF: _chemical_formula_sum  C36 H32 Cl2 Cu2 N8 O10
           TEST: Compare cell contents of formula and atom_site data
 
           atom    Z*formula  cif sites diff
           C         36.00     38.00   -2.00
           H         32.00     32.00    0.00
           Cl         2.00      2.00    0.00
           Cu         2.00      2.00    0.00
           N          8.00      8.00    0.00
           O         10.00     10.00    0.00

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

   8 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
   2 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion