Chlorobis(clemizole)copper(II) chloride ethanol solvate
Braitenbach, Kristin; Parvez, Masood; Acta Crystallographica Section E 57 (2001) m67–m69; doi:10.1107/S1600536801001039

data_2200154
_publ_section_title
;
 Chlorobis(clemizole)copper(II) chloride ethanol solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m67
_journal_page_last               m69
_journal_paper_doi               10.1107/S1600536801001039
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu Cl (C19 H20 Cl N3)2] Cl, C2 H6 O'
_chemical_formula_moiety         'C38 H40 Cl2 Cu1 N6 Cu 1+, Cl 1-, C2 H6 O'
_chemical_formula_sum            'C40 H46 Cl4 Cu N6 O'
_chemical_formula_weight         832.17
_chemical_name_common            bis-clemizolchlorocopper(II)chloride
_chemical_name_systematic
;
Dichloro[1-(p-chlorophenylmethyl)-2-(1-pyrrolidinylmethyl)benzimidazole-
N,N'']copper(II) Ethanol Solvate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.809(3)
_cell_length_b                   8.608(2)
_cell_length_c                   19.482(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      15.0
_cell_volume                     2137.0(8)
_computing_cell_refinement
'Enraf-Nonius CAD-4 Software. Version 5.0. (Enraf-Nonius, 1989)'
_computing_data_collection
'Enraf-Nonius CAD-4 Software. Version 5.0. (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .066
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7860
_diffrn_reflns_theta_full        67.94
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        32
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.31
_exptl_absorpt_correction_T_max  .351
_exptl_absorpt_correction_T_min  .299
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (3 reflections) (North et al., 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             866
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .40
_refine_diff_density_max         .63
_refine_diff_density_min         -.38
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .08(2)
_refine_ls_extinction_coef       .0054(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1112P)^2^+0.3126P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .142
_reflns_number_gt                3871
_reflns_number_total             4073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2200154
_cod_database_fobs_code          2200154