Dichlorido(ethanol-κ<i>O</i>)[2-(1,3-thiazol-4-yl-κ<i>N</i>)-1<i>H</i>-benzimidazole-κ<i>N</i>^3^]copper(II)
Li, Long; Diao, Kai-Sheng; Ding, Yu-Qiu; Tang, Jin-Niu; Wang, Dai-Yin; Acta Crystallographica Section E 68 (2012) m508–; doi:10.1107/S1600536812013037

data_2234263
_publ_section_title
;
 Dichlorido(ethanol-\k<i>O</i>)[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-benzimidazole-\k<i>N</i>^3^]copper(II)
;
_journal_coeditor_code           HY2524
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m508
_journal_paper_doi               10.1107/S1600536812013037
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu Cl2 (C10 H7 N3 S) (C2 H6 O)]'
_chemical_formula_moiety         'C12 H13 Cl2 Cu N3 O S'
_chemical_formula_sum            'C12 H13 Cl2 Cu N3 O S'
_chemical_formula_weight         381.75
_chemical_name_systematic
;
Dichlorido(ethanol-\k<i>O</i>)[2-(1,3-thiazol-4-yl-\k<i>N</i>)-1<i>H</i>-
benzimidazole-\k<i>N</i>^3^]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.928(5)
_cell_length_b                   7.473(3)
_cell_length_c                   16.653(4)
_cell_measurement_reflns_used    2962
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.45
_cell_volume                     1463.0(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  0.5674
_exptl_absorpt_correction_T_min  0.5415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.8180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                2139
_reflns_number_total             2563
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2524.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234263
_cod_database_fobs_code          2234263