Chloridotetrakis(1-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II) chloride monohydrate
Fa-Qian Liu; Wen-Li Liu; Wei Li; Rong-Xun Li; Guang-Ye Liu; Acta Crystallographica Section E 63 (2007) m2454–m2454; doi:10.1107/S1600536807041864

data_2215525
_publ_section_title
;
 Chloridotetrakis(1-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
 chloride monohydrate
;
_journal_coeditor_code           HG2282
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2454
_journal_page_last               m2454
_journal_paper_doi               10.1107/S1600536807041864
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl (C5 H8 N2)4] Cl, H2 O'
_chemical_formula_moiety         'C20 H32 Cl Cu N8 +, Cl -, H2 O'
_chemical_formula_sum            'C20 H34 Cl2 Cu N8 O'
_chemical_formula_weight         537.00
_chemical_name_systematic
;
Chloridotetrakis(1-ethyl-1H-imidazole-\kN^3^)copper(II) chloride monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 119.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.304(4)
_cell_length_b                   8.6090(17)
_cell_length_c                   17.364(4)
_cell_measurement_reflns_used    3489
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.13
_cell_volume                     2637.8(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'thin-slice \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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5104
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.482
_refine_ls_abs_structure_details 'Flack (1983), with 212 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_coef       0.0042(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2001)'
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.8132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                2013
_reflns_number_total             2811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2282.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2215525
_cod_database_fobs_code          2215525