Di-μ-bromido-bis({2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine-κ^2^<i>N</i>^1^,<i>S</i>^2^}copper(I))
Nimthong, Ruthairat; Pakawatchai, Chaveng; Wattanakanjana, Yupa; Acta Crystallographica Section E 68 (2012) m645–; doi:10.1107/S1600536812016315

data_2234725
_publ_section_title
;
 Di-\m-bromido-bis({2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-dimethylpyrimidine-\k^2^<i>N</i>^1^,<i>S</i>^2^}copper(I))
;
_journal_coeditor_code           LH5449
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m645
_journal_paper_doi               10.1107/S1600536812016315
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 Br2 (C12 H14 N4 S2)2]'
_chemical_formula_moiety         'C24 H28 Br2 Cu2 N8 S4'
_chemical_formula_sum            'C24 H28 Br2 Cu2 N8 S4'
_chemical_formula_weight         843.68
_chemical_name_systematic
;Di-\m-bromido-bis({2-[(4,6-dimethylpyrimidin-2-yl)disulfanyl]-4,6-
dimethylpyrimidine-\k^2^<i>N</i>^1^,<i>S</i>^2^}copper(I))
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.1780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3351(7)
_cell_length_b                   15.3898(7)
_cell_length_c                   14.3398(7)
_cell_measurement_reflns_used    16645
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      1.9
_cell_volume                     3196.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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 CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12339
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    4.122
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0412P)^2^+3.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                2344
_reflns_number_total             2732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5449.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2234725
_cod_database_fobs_code          2234725