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_4338179
_publ_section_title
;
 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
'C86 H84 Au2 Cu2 N4 P8, 4(F6 P), C2 H3 N, C H4 O'
_chemical_formula_sum            'C89 H91 Au2 Cu2 F24 N5 O P12'
_chemical_formula_weight         2595.32
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                69.3180(10)
_cell_angle_beta                 86.8910(10)
_cell_angle_gamma                85.6120(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1475(4)
_cell_length_b                   18.0246(4)
_cell_length_c                   22.1117(5)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.29
_cell_volume                     5257.5(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103501
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.210
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1243
_refine_ls_number_reflns         25390
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+5.5876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19092
_reflns_number_total             25390
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500402m_si_003.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4338172--4338179.cif.'
_cod_database_code               4338179
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.794