Ornidazole hemihydrate
Deng, Liping; Wang, Wei; Lv, Jianguo; Acta Crystallographica Section E 63 (2007) o4204–o4204; doi:10.1107/S1600536807045680

data_2216096
_publ_section_title
;
 Ornidazole hemihydrate
;
_journal_coeditor_code           RK2037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4204
_journal_page_last               o4204
_journal_paper_doi               10.1107/S1600536807045680
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H10 Cl N3 O3, 0.5H2 O'
_chemical_formula_moiety         'C7 H10 Cl N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C7 H11 Cl N3 O3.5'
_chemical_formula_weight         228.64
_chemical_name_systematic
;
Ornidazole hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.996(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   23.202(8)
_cell_length_b                   8.289(2)
_cell_length_c                   22.270(7)
_cell_measurement_reflns_used    14509
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4156(2)
_computing_cell_refinement
'<i>PROCESS-AUTO</i> (Rigaku/MSC & Rigaku, 2004)'
_computing_data_collection
'<i>PROCESS-AUTO</i> (Rigaku/MSC & Rigaku, 2004)'
_computing_data_reduction
'<i>CrystalStructure</i> (Rigaku/MSC & Rigaku, 2004)'
_computing_molecular_graphics    '<i>ORTEP-3 for Windows</i> (Farrugia, 1997)'
_computing_publication_material
'<i>CrystalStructure</i> (Rigaku/MSC & Rigaku, 2004)'
_computing_structure_refinement
'<i>CRYSTALS</i> (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18814
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1904.00
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       9E1(4)
_refine_ls_extinction_method
;
Larson, A. C. (1970). Crystallographic Computing, edited by F.
R. Ahmed, pp. 291--294. Copenhagen: Munksgaard.
;
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4755
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.002Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                3287
_reflns_number_total             4755
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            rk2037.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H11 Cl1 N3 O3.5'
_cod_database_code               2216096
_cod_database_fobs_code          2216096