(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o2280 [ doi:10.1107/S1600536811031242 ]

1,2-Bis{[3,5-bis(2,6-diisopropylphenyl)phenyl]imino}acenaphthene toluene monosolvate

T. L. Lohr, W. E. Piers and M. Parvez

Online 11 August 2011

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.006 Å
Disorder in main residue
R factor = 0.059
wR factor = 0.163
Data-to-parameter ratio = 7.5

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry .....         90 PerFi
PLAT215_ALERT_3_B Disordered C68       has ADP max/min Ratio .....        4.2      
PLAT215_ALERT_3_B Disordered C68'      has ADP max/min Ratio .....        4.2      
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.1 Ratio

Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.963      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.53      
PLAT215_ALERT_3_C Disordered C56       has ADP max/min Ratio .....        3.4      
PLAT215_ALERT_3_C Disordered C56'      has ADP max/min Ratio .....        3.4      
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.9 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C28    --  C30     ..        5.2 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C55    --  C56'    ..        6.0 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C67    --  C68'    ..        5.1 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C67    --  C69     ..       0.18 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C73    --  C79     ..       0.17 Ang. 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C40     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C55     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C67     
PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C77     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C74     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C76     
PLAT332_ALERT_2_C Large Phenyl C-C Range           C73    -C78           0.19 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0062 Ang  
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          2      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600        182      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         33      

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           68.00
           From the CIF: _reflns_number_total               5747
           Count of symmetry unique reflns         5961
           Completeness (_total/calc)             96.41%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         15      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.10      
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00100 Deg. 
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          8 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         15      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          93 Perc.

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

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