(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2424-o2425 [ doi:10.1107/S1600536805015977 ]

Cyclohexanone at 150 K

H. A. Shallard-Brown, D. J. Watkin and A. R. Cowley

Online 9 July 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.046
wR factor = 0.119
Data-to-parameter ratio = 12.1

checkCIF/PLATON results

No syntax errors found




Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.740     0.980
            Tmin' and Tmax expected:      0.948     0.978
            RR' =      0.779
            Please check that your absorption correction is appropriate.
CRYSR01_ALERT_1_C  _exptl_crystal_size_rad not in the CIF when expected.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.78       
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?

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           27.37
           From the CIF: _reflns_number_total                775
           Count of symmetry unique reflns          788
           Completeness (_total/calc)             98.35%
           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

   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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion