Crystal structure of chlorido[<i>trans</i>-1-(diphenylphosphanethioyl-κ<i>S</i>)-2-(diphenylphosphanoyl)ethene]gold(I) dichloromethane hemisolvate
Taouss, Christina; Jones, Peter G.; Acta Crystallographica Section E 72 (2016) 1006–1008; doi:10.1107/S2056989016009816

data_2241730
_publ_section_title
;
 Crystal structure of
 chlorido[<i>trans</i>-1-(diphenylphosphanethioyl-\k<i>S</i>)-2-(diphenylphosphanoyl)ethene]gold(I)
 dichloromethane hemisolvate
;
_journal_coeditor_code           PJ2031
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1006
_journal_page_last               1008
_journal_paper_doi               10.1107/S2056989016009816
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Au Cl (C26 H22 O P2 S)], 0.5C H2 Cl2'
_chemical_formula_moiety         '(C26 H22 Au Cl O P2 S), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C26.5 H23 Au Cl2 O P2 S'
_chemical_formula_weight         719.32
_chemical_name_systematic
'Chlorido[<i>trans</i>-1-(diphenylphosphanethioyl-\k<i>S</i>)-2-(diphenylphosphanoyl)ethene]gold(I) dichloromethane hemisolvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.940(5)
_cell_angle_beta                 85.785(5)
_cell_angle_gamma                77.541(5)
_cell_formula_units_Z            2
_cell_length_a                   8.4458(3)
_cell_length_b                   11.4318(5)
_cell_length_c                   13.8713(6)
_cell_measurement_reflns_used    18482
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.6617
_cell_measurement_theta_min      2.1285
_cell_volume                     1273.49(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45210
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    6.213
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.831
_refine_diff_density_min         -0.863
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0695
_reflns_number_gt                4835
_reflns_number_total             5824
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pj2031sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1273.49(9)
_cod_database_code               2241730
_cod_database_fobs_code          2241730