(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1046-o1048 [ doi:10.1107/S1600536806004922 ]

Glycyl-L-proline hemihydrate at 298 K

S. A. Moggach, S. Parsons and L. Sawyer

Online 15 February 2006

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.007 Å
R factor = 0.058
wR factor = 0.143
Data-to-parameter ratio = 8.2

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.730     0.990
            Tmin(prime) and Tmax expected:      0.986     0.990
            RR(prime) =      0.740
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.74       

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 
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.853(10) ......       3.00 su-Rat
              O13  -H132    1.555   1.555                                       
PLAT732_ALERT_1_C Angle   Calc      105(4), Rep   105.1(10) ......       4.00 su-Rat
              H131 -O13  -H132    1.555   1.555   1.555                         
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.853(10) ......       3.00 su-Rat
              O13  -H132    1.555   1.555                                       

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           26.37
           From the CIF: _reflns_number_total               1909
           Count of symmetry unique reflns         1912
           Completeness (_total/calc)             99.84%
           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

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

   8 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
   1 ALERT type 4 Improvement, methodology, query or suggestion