Dichloridotris(2-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)copper(II)
Xiao-Yong Qiu; Zuo-Xiang Wang; Bu-Gao Zhou; Ping-Feng Wu; Acta Crystallographica Section E 63 (2007) m884–m885; doi:10.1107/S1600536807007180

data_2212720
_publ_section_title
;
 Dichloridotris(2-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)copper(II)
;
_journal_coeditor_code           WK2050
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m885
_journal_paper_doi               10.1107/S1600536807007180
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Cl2 (C4 H6 N2)3]'
_chemical_formula_moiety         'C12 H18 Cl2 Cu N6'
_chemical_formula_sum            'C12 H18 Cl2 Cu N6'
_chemical_formula_weight         380.76
_chemical_name_systematic
;
Dichloridotris(2-methyl-1H-imidazole-\kN^3^)copper(II)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.322(6)
_cell_length_b                   13.320(5)
_cell_length_c                   8.504(3)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.78
_cell_volume                     1622.3(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8455
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1335
_reflns_number_total             1674
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk2050.cif
_cod_data_source_block           I
_cod_original_cell_volume        1622.4(11)
_cod_database_code               2212720
_cod_database_fobs_code          2212720