(+)-1-{(2<i>S</i>)-2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1<i>H</i>-imidazole mononitrate [(+)-(<i>S</i>)-miconazole nitrate]
Oswald M. Peeters; Norbert M. Blaton; Christine Aeschlimann; Joseph Gal; Acta Crystallographica Section E 60 (2004) o365–o366; doi:10.1107/S1600536804003058

data_2203321
_publ_section_title
;(+)-1-{(2<i>S</i>)-2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl}-1<i>H</i>-imidazole
 mononitrate [(+)-(<i>S</i>)-miconazole nitrate]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o365
_journal_page_last               o366
_journal_paper_doi               10.1107/S1600536804003058
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C18 H15 Cl4 N2 O 1+, N O3 1-'
_chemical_formula_moiety         'C18 H15 Cl4 N2 O 1+, N O3 1-'
_chemical_formula_sum            'C18 H15 Cl4 N3 O4'
_chemical_formula_weight         479.13
_chemical_name_systematic
;
(+)-1-[(2S)-2-(2,4-Dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-
1H-imidazole mononitrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.63(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.230(10)
_cell_length_b                   9.191(7)
_cell_length_c                   18.30(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      10.27
_cell_measurement_theta_min      7.67
_cell_volume                     2083(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe STADI4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0204
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .600
_exptl_absorpt_correction_T_max  .787
_exptl_absorpt_correction_T_min  .721
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(EMPIR; Stoe & Cie, 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .60
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .25
_refine_diff_density_min         -.32
_refine_ls_abs_structure_details 'Flack (1983); 3357 Friedel pairs'
_refine_ls_abs_structure_Flack   -.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7254
_refine_ls_R_factor_all          .0759
_refine_ls_R_factor_gt           .0422
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(.04480P)^2^+ .42570P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1011
_refine_ls_wR_factor_ref         .1011
_reflns_number_gt                5518
_reflns_number_total             7254
_reflns_threshold_expression     'F^2^> 2\s(F^2^)'
_cod_data_source_file            na6291.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_cell_volume        2082.(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203321