Acetatochlorido[2,2'-(ethane-1,2-diyl)di-1<i>H</i>-benzimidazole]copper(II) monohydrate
Li, Yu-xian; Yang, Huai-xia; Ding, Ya-nan; Meng, Xiang-ru; Acta Crystallographica Section E 66 (2010) m1155–; doi:10.1107/S160053681003326X

data_2227191
_publ_section_title
;
 Acetatochlorido[2,2'-(ethane-1,2-diyl)di-1<i>H</i>-benzimidazole]copper(II)
 monohydrate
;
_journal_coeditor_code           BR2145
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1155
_journal_paper_doi               10.1107/S160053681003326X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C2 H3 O2) Cl (C16 H14 N4)], H2 O'
_chemical_formula_moiety         'C18 H17 Cl Cu N4 O2, H2 O'
_chemical_formula_sum            'C18 H19 Cl Cu N4 O3'
_chemical_formula_weight         438.36
_chemical_name_systematic
;
Acetatochlorido[2,2'-(ethane-1,2-diyl)di-1<i>H</i>-benzimidazole]copper(II)
monohydrate
;
_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                 108.04(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.796(3)
_cell_length_b                   8.5844(17)
_cell_length_c                   15.162(3)
_cell_measurement_reflns_used    4685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8844
_cell_measurement_theta_min      2.3146
_cell_volume                     1831.1(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_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      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12276
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  0.7814
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2006)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.5788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                3135
_reflns_number_total             3573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2145.cif
_cod_data_source_block           I
_cod_original_cell_volume        1831.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227191
_cod_database_fobs_code          2227191