(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o607-o609 [ doi:10.1107/S1600536804005768 ]

Conspicuous hydrogen bonds linking (R,R)-3',3''-bisBINOL, methyl 2-methylphenyl (R)-sulfoxide and chloroform in the 1:2:1 complex

K. Ishizuka, T. Kawanami, H. Furuno and J. Inanaga

Online 24 March 2004

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.003 Å
R factor = 0.033
wR factor = 0.088
Data-to-parameter ratio = 17.2

checkCIF/PLATON results

No syntax errors found






Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.80 mm    
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C8 H10 O S                                                        
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4       
              C H Cl3                                                           

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           27.50
           From the CIF: _reflns_number_total              11046
           Count of symmetry unique reflns         6130
           Completeness (_total/calc)            180.20%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      4916
           Fraction of Friedel pairs measured     0.802
           Are heavy atom types Z>Si present          yes

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

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   3 ALERT type 4 Improvement, methodology, query or suggestion