(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2324-o2325 [ doi:10.1107/S1600536805019884 ]

(25R)-Spirost-5-en-3-ol dimethyl sulfoxide solvate

X. Zhang, Y. Cui, L. Wang, S. Zhang, B. Yan and Y. Liu

Online 30 June 2005

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.063
wR factor = 0.199
Data-to-parameter ratio = 15.9

checkCIF/PLATON results

No syntax errors found



Alert level A
REFI017_ALERT_1_A  _refine_diff_density_max is missing
            Maximum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMX_01,DIFMX_02
REFI018_ALERT_1_A  _refine_diff_density_min is missing
            Minimum value of final difference map (e A-3).
            The following tests will not be performed
            DIFMN_01,DIFMN_02,DIFMN_03
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............       0.00 Deg.  
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.00       
PLAT037_ALERT_1_A _diffrn_reflns_theta_full .......... Not Given .          ?
PLAT038_ALERT_1_A _diffrn_measured_fraction_theta_max  Not Given .          ?
PLAT039_ALERT_1_A _diffrn_measured_fraction_theta_full Not Given .          ?
PLAT095_ALERT_1_A No Residual Density Maximum Given ..............          ?
PLAT096_ALERT_1_A No Residual Density Minimum Given ..............          ?

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.76 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.43 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for          S     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       

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           25.07
           From the CIF: _reflns_number_total               4891
           Count of symmetry unique reflns         2893
           Completeness (_total/calc)            169.06%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1998
           Fraction of Friedel pairs measured     0.691
           Are heavy atom types Z>Si present        yes

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

  10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion