(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, o507 [ doi:10.1107/S1600536811002388 ]

(22E,24R)-5-Ergosta-2,22-dien-6-one

L. Sheng, F. Zeng, F. Chen and C. Xia

Online 29 January 2011

Key indicators

Single-crystal X-ray study
T = 123 K
Mean (C-C) = 0.003 Å
R factor = 0.042
wR factor = 0.091
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          6      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         10      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         19      
PLAT926_ALERT_1_C Reported and Calculated   R1 * 100.0 Differ by .      -0.20      
PLAT927_ALERT_1_C Reported and Calculated  wR2 * 100.0 Differ by .      -0.27      

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           27.48
           From the CIF: _reflns_number_total               2908
           Count of symmetry unique reflns         2942
           Completeness (_total/calc)             98.84%
           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
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C8     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C9     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C10    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C13    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C14    (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C17    (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C20    (Verify)          R      
PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found          ?

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

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