Dichlorobis[(diphenylphosphinoethyl-κ<i>P</i>)diphenylphosphine oxide]digold(I)(<i>Au</i>—<i>Au</i>) monohydrate
Zai-Lai Xie; Zhong-Ning Chen; Acta Crystallographica Section E 62 (2006) m2277–m2278; doi:10.1107/S1600536806032703

data_2210155
_publ_section_title
;
 Dichlorobis[(diphenylphosphinoethyl-\k<i>P</i>)diphenylphosphine
 oxide]digold(I)(<i>Au</i>---<i>Au</i>) monohydrate
;
_journal_coeditor_code           CI2123
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2277
_journal_page_last               m2278
_journal_paper_doi               10.1107/S1600536806032703
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Au2 Cl2 (C26 H24 O P2)2], H2 O'
_chemical_formula_moiety         'C52 H48 Au2 Cl2 O2 P4, H2 O'
_chemical_formula_sum            'C52 H50 Au2 Cl2 O3 P4'
_chemical_formula_weight         1311.63
_chemical_name_systematic
;
Dichlorobis[(diphenylphosphinoethyl-\kP)diphenylphosphine
oxide]digold(I)(Au---Au) monohydrate
;
_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                86.052(7)
_cell_angle_beta                 77.064(6)
_cell_angle_gamma                65.352(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4510(3)
_cell_length_b                   12.9718(4)
_cell_length_c                   18.6903(5)
_cell_measurement_reflns_used    6695
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1387
_cell_volume                     2458.32(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury70 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18239
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.242
_exptl_absorpt_correction_T_max  0.5741
_exptl_absorpt_correction_T_min  0.3683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.936
_refine_diff_density_min         -4.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                8728
_reflns_number_total             10548
_reflns_threshold_expression     I>2s\(I)
_cod_data_source_file            ci2123.cif
_cod_data_source_block           I
_cod_original_cell_volume        2458.33(16)
_cod_database_code               2210155
_cod_database_fobs_code          2210155