Coinage metal complexes supported by the tri- and tetraphosphine ligands.
Dau, Minh Thuy; Shakirova, Julia R.; Karttunen, Antti J.; Grachova, Elena V.; Tunik, Sergey P.; Melnikov, Alexey S.; Pakkanen, Tapani A.; Koshevoy, Igor O.; Inorganic chemistry 53 (2014) 4705–4715; doi:10.1021/ic500402m

data_4338174
_publ_section_title
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 Coinage metal complexes supported by the tri- and tetraphosphine ligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4705
_journal_page_last               4715
_journal_paper_doi               10.1021/ic500402m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C64 H62 Ag2 Au O2 P6, 3(F6 P), 2(C4 H10 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C74 H86 Ag2 Au Cl4 F18 O4 P9'
_chemical_formula_weight         2214.66
_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-2013
_cell_angle_alpha                114.2080(10)
_cell_angle_beta                 103.7080(10)
_cell_angle_gamma                106.3090(10)
_cell_formula_units_Z            1
_cell_length_a                   13.4279(2)
_cell_length_b                   13.9089(2)
_cell_length_c                   14.3467(3)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      39.29
_cell_measurement_theta_min      2.92
_cell_volume                     2147.39(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
'62mm x 62mm CCD camera on three-circle goniostat'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  'flat graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53021
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.996
_diffrn_reflns_theta_min         1.700
_exptl_absorpt_coefficient_mu    2.533
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.107
_refine_diff_density_max         2.355
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+5.8331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10576
_reflns_number_total             11384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500402m_si_003.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 4338172--4338179.cif.'
_cod_database_code               4338174
_shelx_estimated_absorpt_t_min   0.528
_shelx_estimated_absorpt_t_max   0.773