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_4338176
_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_sum            'C86 H84 Ag4 Cl4 N4 O16 P8'
_chemical_formula_weight         2250.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.6581(4)
_cell_length_b                   15.6456(2)
_cell_length_c                   18.7290(2)
_cell_measurement_temperature    120(2)
_cell_volume                     9276.66(19)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44185
_diffrn_reflns_point_group_measured_fraction_full 0.919
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.779
_diffrn_reflns_theta_min         1.452
_exptl_absorpt_coefficient_mu    1.150
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 6324 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.028(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         19288
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0449P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.836
_reflns_Friedel_fraction_max     0.755
_reflns_number_gt                16550
_reflns_number_total             19288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500402m_si_003.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4338172--4338179.cif.'
_cod_database_code               4338176
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.865