(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m1146 [ doi:10.1107/S1600536811029333 ]

{-N,N,N',N'-Tetrakis[(diphenylphosphanyl)methyl]benzene-1,4-diamine}bis[(2,2'-bipyridyl)copper(I)] bis(tetrafluoridoborate)

L.-Z. Luo, Z.-W. Yang, Z.-B. Wang and Z. Hong

Online 23 July 2011

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.009 Å
Disorder in solvent or counterion
R factor = 0.065
wR factor = 0.173
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          1      
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.5 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C26     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C24     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C27     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of          F2     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of           B     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C24    -C29           1.36 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0087 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          8      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          6      

Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          6      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          1      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         20 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         11      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          57 Perc.
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
  12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  10 ALERT level G = General information/check it is not something unexpected

   2 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
   6 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check