Bis[bis(dicyclohexylphosphino)ethane-κ^2^<i>P,P</i>']gold(I) chloride chloroform tetrasolvate
Clegg, William; Scott, Andrew J.; Wiesauer, Christian; Weissensteiner, Walter; Marder, Todd B.; Acta Crystallographica Section E 60 (2004) m968–m970; doi:10.1107/S1600536804014187

data_2203858
_publ_section_title
;
 Bis[bis(dicyclohexylphosphino)ethane-\k^2^<i>P,P</i>']gold(I) chloride
 chloroform tetrasolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m968
_journal_page_last               m970
_journal_paper_doi               10.1107/S1600536804014187
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Au (C26 H48 P2)2] Cl, 4C H Cl3'
_chemical_formula_moiety         'C52 H96 P4 Au +, Cl -, 4 C H Cl3'
_chemical_formula_sum            'C56 H100 Au Cl13 P4'
_chemical_formula_weight         1555.06
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.050(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.939(4)
_cell_length_b                   13.938(3)
_cell_length_c                   22.685(4)
_cell_measurement_reflns_used    13280
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      1.71
_cell_volume                     7490(2)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19047
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.625
_refine_diff_density_min         -3.762
_refine_ls_extinction_coef       0.00045(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1563P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2017
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                4771
_reflns_number_total             6599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6471.cif
_cod_data_source_block           I
_cod_original_cell_volume        7489(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2203858
_cod_database_fobs_code          2203858