(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1525-o1527 [ doi:10.1107/S1600536803020361 ]

1--Hydroxycorticosterone hemihydrate

R. S. V. S. Gadepalli, J. M. Rimoldi and F. R. Fronczek

Online 24 September 2003

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.003 Å
R factor = 0.038
wR factor = 0.089
Data-to-parameter ratio = 8.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2W    ..  H10A     =       2.06 Ang.  

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O1B    -   H10B     =       1.01 Ang.  
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O5B    -   H50B     =       1.02 Ang.  
PLAT417_ALERT_2_C Short Inter D-H..H-D       H1W    ..  H10B     =       2.12 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         12       

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               4338
           Count of symmetry unique reflns         4402
           Completeness (_total/calc)             98.55%
           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
   2 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 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