(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o1435-o1437 [ doi:10.1107/S1600536803018816 ]

2'-Deoxy-2',2'-difluorocytidine monohydrochloride (Gemcitabine hydrochloride)

A. Sivalakshmidevi, K. Vyas, G. Om Reddy, S. D. V. N. Sivaram, P. V. Swamy, R. Puranik and P. Sairam

Online 5 September 2003

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.060
wR factor = 0.060
Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.96       
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?

Alert level C
PLAT057_ALERT_3_C Correction for Absorption Required   RT(exp)   =       1.11       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT431_ALERT_2_C Short Inter HL..A Contact  F1     ..  O2       =       2.92 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              Cl                                                                

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           67.86
           From the CIF: _reflns_number_total               2108
           Count of symmetry unique reflns         1283
           Completeness (_total/calc)            164.30%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       825
           Fraction of Friedel pairs measured     0.643
           Are heavy atom types Z>Si present          yes

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

   1 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
   3 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion