(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, m126 [ doi:10.1107/S1600536808038920 ]

{-6,6'-Dimethoxy-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}dimethanoltrinitratonickel(II)samarium(III) methanol disolvate

F. Liu

Online 8 January 2009

Key indicators

Single-crystal X-ray study
T = 291 K
Mean (C-C) = 0.004 Å
R factor = 0.027
wR factor = 0.063
Data-to-parameter ratio = 17.1

checkCIF/PLATON results

No syntax errors found






Alert level B
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Sm1    --  O7      ..      11.58 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Sm1    --  O10     ..      10.69 su   
PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X)  Sm1    --  O13     ..      11.60 su   
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O7     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         O8     
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O10     
PLAT417_ALERT_2_B Short Inter D-H..H-D       H16    ..  H17     ..       2.06 Ang. 

Alert level C
            Value of measurement temperature given =   291.000
            Value of melting point given =     0.000
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       3.13 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sm1    --  O5      ..       9.31 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sm1    --  O8      ..       5.56 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Sm1    --  O11     ..       6.11 su   
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        O13     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Sm1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N5     
PLAT432_ALERT_2_C Short Inter X...Y Contact  O6     ..  C11     ..       3.00 Ang. 
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.97      
PLAT234_ALERT_4_C Large Hirshfeld Difference O5     --  N3      ..       0.11  Ang.

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         18      

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  18 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check