Synthesis, characterization, and X-ray structure determination of [Au18(P)2(PPh)4(PHPh)(dppm)6]Cl3.
Sevillano, Paloma; Fuhr, Olaf; Hampe, Oliver; Lebedkin, Sergej; Matern, Eberhard; Fenske, Dieter; Kappes, Manfred M.; Inorganic chemistry 46 (2007) 7294–7298; doi:10.1021/ic062107e

data_4338861
_publ_section_title
;
 Synthesis, characterization, and X-ray structure determination of
 [Au18(P)2(PPh)4(PHPh)(dppm)6]Cl3.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7294
_journal_page_last               7298
_journal_paper_doi               10.1021/ic062107e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C183 H164 Au18 Cl9 P19'
_chemical_formula_weight         6816.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.438(5)
_cell_length_b                   24.895(5)
_cell_length_c                   39.019(8)
_cell_measurement_temperature    120(2)
_cell_volume                     21796(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            56038
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.22
_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    12.353
_exptl_absorpt_correction_T_max  0.4836
_exptl_absorpt_correction_T_min  0.1964
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.398
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.491(12)
_refine_ls_extinction_coef       0.000010(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         18839
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+479.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                18122
_reflns_number_total             18839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062107e-file002.cif
_cod_data_source_block           Au18P_new
_cod_original_sg_symbol_H-M      C222(1)
_cod_database_code               4338861