Clemizole Hydrochloride
Parvez, M.; Acta Crystallographica Section C 52 (1996) 904–905; doi:10.1107/S0108270195015113

data_2004733
_publ_section_title
;
 Clemizole Hydrochloride
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              904
_journal_page_last               905
_journal_paper_doi               10.1107/S0108270195015113
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C19 H21 Cl2 N3 '
_chemical_formula_iupac          'C19 H21 Cl N3 1+, Cl 1-'
_chemical_formula_moiety         'C19 H21 Cl N3,Cl'
_chemical_formula_structural     'C19 H21 Cl2 N3 '
_chemical_formula_sum            'C19 H21 Cl2 N3'
_chemical_formula_weight         362.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 91.01(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.525(2)
_cell_length_b                   10.968(3)
_cell_length_c                   30.003(5)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      18.4
_cell_volume                     1817.8(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            4873
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.362
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   'psi-scan (3 reflections) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             760.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.967
_refine_ls_hydrogen_treatment    'H atoms riding with C---H and N---H 0.95\%A '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1488
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         0.0300
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.013(F~o~^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0647
_reflns_number_observed          1488
_reflns_number_total             4424
_reflns_observed_criterion       '[I>3\s(I)]'
_cod_data_source_file            fg1128.cif
_cod_data_source_block           clemizoleHCl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.013(F~o~^2^)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.013(F~o~^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1817.8(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H21 Cl2 N3 '
_cod_database_code               2004733