(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2499-o2501 [ doi:10.1107/S1600536805021367 ]

-Lactose monohydrate: a redetermination at 150 K

J. H. Smith, S. E. Dann, M. R. J. Elsegood, S. H. Dale and C. G. Blatchford

Online 13 July 2005

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.003 Å
R factor = 0.033
wR factor = 0.079
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT731_ALERT_1_C Bond    Calc     0.84(3), Rep   0.842(14) ......       2.14 su-Rat
              O12  -H12A    1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.85(3), Rep   0.851(14) ......       2.14 su-Rat
              O12  -H12B    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.85(3), Rep   0.851(14) ......       2.14 su-Rat
              O12  -H12B    1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.84(3), Rep   0.842(14) ......       2.14 su-Rat
              O12  -H12A    1.555   1.555                                       

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           28.91
           From the CIF: _reflns_number_total               1864
           From the CIF: _diffrn_reflns_limit_ max hkl    6.   27.    9.
           From the CIF: _diffrn_reflns_limit_ min hkl   -6.  -27.   -9.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl    6.   29.   10.
           Calculated minimum hkl   -6.  -29.  -10.
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           28.91
           From the CIF: _reflns_number_total               1864
           Count of symmetry unique reflns         2091
           Completeness (_total/calc)             89.14%
           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
   2 ALERT level G = General alerts; check

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