Crystal structure of the unusual coordination polymer <i>catena</i>-poly[[gold(I)-μ-1,2-bis(diphenylphosphinothioyl)ethane-κ^2^<i>S</i>:<i>S</i>'] dibromidoaurate(I)]
Taouss, Christina; Calvo, Marina; Jones, Peter G.; Acta Crystallographica Section E 76 (2020) 1768–1770; doi:10.1107/S2056989020013675

data_2243641
_publ_section_title
;
 Crystal structure of the unusual coordination polymer
 <i>catena</i>-poly[[gold(I)-\m-1,2-bis(diphenylphosphinothioyl)ethane-\k^2^<i>S</i>:<i>S</i>']
 dibromidoaurate(I)]
;
_journal_coeditor_code           EX2037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1768
_journal_page_last               1770
_journal_paper_doi               10.1107/S2056989020013675
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Au (C26 H24 P2 S2)] [Au Br2]'
_chemical_formula_moiety         'C26 H24 Au P2 S2 +, Au Br2 -'
_chemical_formula_sum            'C26 H24 Au2 Br2 P2 S2'
_chemical_formula_weight         1016.26
_chemical_name_systematic
'<i>catena</i>-Poly[[gold(I)-\m-1,2-bis(diphenylphosphinothioyl)ethane-\k^2^<i>S</i>:<i>S</i>'] dibromidoaurate(I)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 128.316(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.4112(8)
_cell_length_b                   11.9708(2)
_cell_length_c                   13.7726(4)
_cell_measurement_reflns_used    17272
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7658
_cell_measurement_theta_min      4.0877
_cell_volume                     2769.7(3)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27632
_diffrn_reflns_theta_full        75.000
_diffrn_reflns_theta_max         75.955
_diffrn_reflns_theta_min         4.536
_diffrn_source                   'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.994
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+12.9976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2630
_reflns_number_total             2873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2037sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243641
_shelx_estimated_absorpt_t_min   0.149
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              18536
_shelx_res_checksum              54774
_cod_database_fobs_code 2243641