(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1859-o1861 [ doi:10.1107/S1600536804023268 ]

2,9b-trans-3,9b-cis-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-1H-benzo[e]indene-1-spiro-2'-naphthalene-1',9b-diol acetone solvate

D. Shi, C. Shi, X. Wang, L. Rong and H. Hu

Online 30 September 2004

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.005 Å
R factor = 0.036
wR factor = 0.045
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C5     -   C14     ..       7.16 su    

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc. 
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     -   C6      ..       5.70 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C25    -   C26     ..       5.26 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for        C32     
PLAT244_ALERT_4_C Low  Solvent U(eq) as Compared to Neighbors  for        C36     
PLAT731_ALERT_1_C Bond    Calc     0.81(3), Rep   0.810(10) ......       3.00 su-Rat
              O1   -H1O     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.81(3), Rep   0.810(10) ......       3.00 su-Rat
              O1   -H1O     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     2.04(3), Rep   2.036(11) ......       2.73 su-Rat
              H1O  -O3      1.555   1.555                                       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C3 H6 O                                                           

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

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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