(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, m439 [ doi:10.1107/S1600536808002882 ]

[N,N'-(1,2-Diphenylethane-1,2-diyl)bis(pyridine-2-carboxamidato)]nickel(II) diethyl ether hemisolvate

L. Yang, D.-Y. Deng, M. Li and X.-G. Zhou

Online 6 February 2008

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.003 Å
Disorder in solvent or counterion
R factor = 0.059
wR factor = 0.163
Data-to-parameter ratio = 18.7

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N3     -   C1      ..       7.38 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    N3     -   C9      ..       9.28 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C1     -   C15     ..      10.56 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C6      ..       7.39 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C19    -   C20     ..       9.23 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C21    -   C26     ..       7.90 su   
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C24    -   C25     ..       9.31 su   
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     122.00 A   3 

Alert level C
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 ............       0.50 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .         O3      
PLAT076_ALERT_1_C Occupancy       0.50 less than 1.0 for Sp.pos  .        O3'      
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.05 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    N2     -   C8      ..       5.45 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C2     -   C21     ..       6.40 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C6     -   C7      ..       5.05 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C13    -   C14     ..       5.95 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Ni1    -   N2      ..       5.41 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors for        O3'     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for         O3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C27     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.22      
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      17.00 Perc.
PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........         O3     

Alert level G
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           27.62
           From the CIF: _reflns_number_total               6078
           Count of symmetry unique reflns         3238
           Completeness (_total/calc)            187.71%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2840
           Fraction of Friedel pairs measured     0.877
           Are heavy atom types Z>Si present        yes
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     ...          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         17      

   0 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
  20 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
  17 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
   6 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check