(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2005). E61, m1876-m1877 [ doi:10.1107/S1600536805026954 ]

Diaquabis[1,4-bis(1-imidazolyl)benzene]trinitratolanthanum(III) 1,4-bis(1-imidazolyl)benzene hemisolvate monohydrate

W.-Y. Sun, Z.-H. Zhang, J.-M. Zhong and H. Kawaguchi

Online 31 August 2005

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.004 Å
H-atom completeness 94%
R factor = 0.026
wR factor = 0.075
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  La1    -   O4      ..      11.85 su    

Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               7594
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8239
           Completeness (_total/calc)             92.17%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.92       
PLAT028_ALERT_3_C _diffrn_measured_fraction_theta_max  Low .......       0.92       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.59 Ratio 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1    -   O1      ..       8.60 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1    -   O2      ..       6.05 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1    -   O5      ..       7.96 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1    -   O7      ..       9.43 su    
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  La1    -   O8      ..       8.05 su    
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3       
              H2 O                                                              

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:C30 H31 La1 N13 O12
            Atom count from the _atom_site data:  C30 H29 La1 N13 O12
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  C30 H31 La N13 O12
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         60.00     60.00    0.00
           H         62.00     58.00    4.00
           La         2.00      2.00    0.00
           N         26.00     26.00    0.00
           O         24.00     24.00    0.00

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

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