Crystal structure of (μ-<i>N</i>-allylthiourea-κ^2^<i>S</i>:<i>S</i>)bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']bis[bromidocopper(I)] acetonitrile disolvate
Hemman, Mareeya; Pakawatchai, Chaveng; Boonmak, Jaursup; Youngme, Sujittra; Saithong, Saowanit; Acta Crystallographica Section E 71 (2015) 1081–1084; doi:10.1107/S2056989015015637

data_2241050
_publ_section_title
;
 Crystal structure of
 (\m-<i>N</i>-allylthiourea-\k^2^<i>S</i>:<i>S</i>)bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']bis[bromidocopper(I)]
 acetonitrile disolvate
;
_journal_coeditor_code           HB7479
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1081
_journal_page_last               1084
_journal_paper_doi               10.1107/S2056989015015637
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Cu2 Br2  (C4 H8 N2 S) (C25 H22 P2)2] , 2C2 H3 N'
_chemical_formula_moiety         'C54 H52 Br2 Cu2 N2 P4 S, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H58 Br2 Cu2 N4 P4 S'
_chemical_formula_weight         1253.92
_chemical_name_systematic
'(\m-<i>N</i>-Allylthiourea-\k^2^<i>S</i>:<i>S</i>)bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']bis[bromidocopper(I)] acetonitrile disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7569(7)
_cell_length_b                   24.2730(11)
_cell_length_c                   17.8527(8)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.87
_cell_volume                     5553.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            70511
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.380
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    2.399
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10194
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+10.1133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                8464
_reflns_number_total             10194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7479sup1.cf
_cod_data_source_block           I
_cod_database_code               2241050
_shelx_hkl_checksum              99059
_shelx_res_checksum              28936
_cod_database_fobs_code 2241050