Crystal structure of bis[1,3,4,5-tetramethyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione-κ<i>S</i>]chloridocopper(I)
Flörke, Ulrich; Ahmida, Aziza; Egold, Hans; Henkel, Gerald; Acta Crystallographica Section E 70 (2014) m397–m398; doi:10.1107/S1600536814024404

data_2240203
_publ_section_title
;
 Crystal structure of
 bis[1,3,4,5-tetramethyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione-\k<i>S</i>]chloridocopper(I)
;
_journal_coeditor_code           ZQ2228
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m397
_journal_page_last               m398
_journal_paper_doi               10.1107/S1600536814024404
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu Cl (C7 H12 N2 S1)2]'
_chemical_formula_moiety         'C14 H24 Cl Cu N4 S2'
_chemical_formula_sum            'C14 H24 Cl Cu N4 S2'
_chemical_formula_weight         411.48
_chemical_name_systematic
Bis[1,3,4,5-tetramethyl-1<i>H</i>-imidazole-2(3<i>H</i>)-thione-\k<i>S</i>]chloridocopper(I)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 98.314(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4738(14)
_cell_length_b                   13.662(2)
_cell_length_c                   14.119(2)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.77
_cell_measurement_theta_min      2.63
_cell_volume                     1808.2(5)
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17386
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2584
_reflns_number_total             4304
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2228sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240203
_cod_database_fobs_code          2240203