Dichloridobis(1,3-diisopropyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-thiolate-κ<i>S</i>)copper(II)
Flörke, Ulrich; Ahmida, Aziza; Schröder, Jörg; Egold, Hans; Henkel, Gerald; Acta Crystallographica Section E 69 (2013) m211–; doi:10.1107/S1600536813006879

data_2237672
_publ_section_title
;
 Dichloridobis(1,3-diisopropyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-thiolate-\k<i>S</i>)copper(II)
;
_journal_coeditor_code           NC2307
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m211
_journal_paper_doi               10.1107/S1600536813006879
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu Cl2 (C11 H20 N2 S)2]'
_chemical_formula_moiety         'C22 H40 Cl2 Cu N4 S2'
_chemical_formula_sum            'C22 H40 Cl2 Cu N4 S2'
_chemical_formula_weight         559.14
_chemical_name_systematic
Dichloridobis(1,3-diisopropyl-4,5-dimethyl-1<i>H</i>-imidazol-3-ium-2-thiolate-\k<i>S</i>)copper(II)
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   difmap
_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                   14.0663(12)
_cell_length_b                   13.1359(11)
_cell_length_c                   14.9278(13)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.52
_cell_volume                     2758.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26735
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                2575
_reflns_number_total             3418
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2307.cif
_cod_data_source_block           I
_cod_database_code               2237672
_cod_database_fobs_code          2237672