2'-Deoxy-2',2'-difluorocytidine monohydrochloride (Gemcitabine hydrochloride)
A. Sivalakshmidevi; K. Vyas; S. D. V. N. Sivaram; P. Veerabhadra Swamy; Ramachandra Puranik; P. Sairam; G. Om Reddy; Acta Crystallographica Section E 59 (2003) o1435–o1437; doi:10.1107/S1600536803018816

data_2202488
_publ_section_title
;
 2'-Deoxy-2',2'-difluorocytidine monohydrochloride (Gemcitabine
 hydrochloride)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1435
_journal_page_last               o1437
_journal_paper_doi               10.1107/S1600536803018816
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C9 H12 F2 N3 O4 1+, Cl 1-'
_chemical_formula_moiety         'C9 H12 F2 N3 O4 1+, Cl 1-'
_chemical_formula_sum            'C9 H12 Cl F2 N3 O4'
_chemical_formula_weight         299.66
_chemical_name_common            'Gemcitabine Hydrochloride'
_chemical_name_systematic
;
2'-deoxy-2',2'-difluorocytidine monohydrochloride
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4680(7)
_cell_length_b                   15.5987(9)
_cell_length_c                   6.706(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      24.8
_cell_measurement_theta_min      22.6
_cell_volume                     1199.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1994)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'CrystalStructure (Rigaku/MSC, 2003)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Watkin et al., 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298.2
_diffrn_measured_fraction_theta_full 0.9631
_diffrn_measured_fraction_theta_max 0.9631
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2540
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        67.86
_diffrn_reflns_theta_max         67.86
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        1.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.266
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.57
_refine_ls_abs_structure_details 'Flack (1983), 828 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       110(9)
_refine_ls_extinction_method     'Larson (1970), eq. 22'
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2082
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.0410
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979):
2.0710, 1.3167 and 0.0135
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                2032
_reflns_number_total             2083
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ci6255.cif
_cod_data_source_block           I
_cod_database_code               2202488