[HTML version][PDF version][Article Abstract][CIF][3d view][Structure Factors][Issue contents]  [Open access]

[Contents scheme]

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

[alpha]-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

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

Copyright © International Union of Crystallography
IUCr Webmaster