Crystal structure of bis[μ-bis(diphenylphosphanyl)methane-κ^2^<i>P</i>:<i>P</i>']digold(I) dichloride acetone monosolvate monohydrate
Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R. T.; Acta Crystallographica Section E 71 (2015) 937–940; doi:10.1107/S2056989015013341

data_2240936
_publ_section_title
;
 Crystal structure of
 bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']digold(I)
 dichloride acetone monosolvate monohydrate
;
_journal_coeditor_code           WM5185
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              937
_journal_page_last               940
_journal_paper_doi               10.1107/S2056989015013341
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au2 (C25 H22 P2)2] Cl2, C3 H6 O, H2 O'
_chemical_formula_moiety         'C50 H44 Au2 P4 2+, 2(Cl -), C3 H6 O, H2 O'
_chemical_formula_sum            'C53 H52 Au2 Cl2 O2 P4'
_chemical_formula_weight         1309.66
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphanyl)methane-\k^2^<i>P</i>:<i>P</i>']digold(I)
dichloride acetone monosolvate monohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.056(2)
_cell_angle_beta                 92.059(2)
_cell_angle_gamma                97.882(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7708(3)
_cell_length_b                   13.3657(3)
_cell_length_c                   16.1209(4)
_cell_measurement_reflns_used    22677
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2160
_cell_measurement_theta_min      3.0170
_cell_volume                     2503.29(11)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), <i>QMol</i> (Gans & Shalloway,
2001) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'Agilent SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            56582
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.866
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.501
_refine_diff_density_min         -1.815
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         11486
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0555P)^2^+0.3597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                9744
_reflns_number_total             11486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5185sup1.cf
_cod_data_source_block           I
_cod_database_code               2240936
_cod_database_fobs_code          2240936
_shelx_estimated_absorpt_t_min   0.346
_shelx_estimated_absorpt_t_max   0.674
_shelx_hkl_checksum              83425
_shelx_res_checksum              14940