Synthesis, Photophysics, Electrochemistry, Theoretical, and Transient Absorption Studies of Luminescent Copper(I) and Silver(I) Diynyl Complexes. X-ray Crystal Structures of [Cu3(μ-dppm)3(μ3-η1-C\τbCC\τbCPh)2]PF6 and [Cu3(μ-dppm)3(μ3-η1-C\τbCC\τbCH)2]PF6
Wing-Yin Lo; Chi-Ho Lam; Vivian Wing-Wah Yam; Nianyong Zhu; Kung-Kai Cheung; Sofiane Fathallah; Sabri Messaoudi; Boris Le Guennic; Samia Kahlal; Jean-François Halet; Journal of the American Chemical Society 126 (2004) 7300–7310; doi:10.1021/ja049300x

data_4112668
_publ_section_title
;
 Synthesis, Photophysics, Electrochemistry, Theoretical, and Transient
 Absorption Studies of Luminescent Copper(I) and Silver(I) Diynyl
 Complexes. X-ray Crystal Structures of
 [Cu3(\m-dppm)3(\m3-\h1-C\\tbCC\\tbCPh)2]PF6 and
 [Cu3(\m-dppm)3(\m3-\h1-C\\tbCC\\tbCH)2]PF6
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7300
_journal_page_last               7310
_journal_paper_doi               10.1021/ja049300x
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C101 H92 Cu3 F12 N P8'
_chemical_formula_sum            'C101 H92 Cu3 F12 N P8'
_chemical_formula_weight         1986.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 110.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.089(5)
_cell_length_b                   14.957(3)
_cell_length_c                   28.235(6)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9527(4)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.764
_diffrn_measured_fraction_theta_max 0.764
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11937
_diffrn_reflns_theta_full        24.38
_diffrn_reflns_theta_max         24.38
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_correction_T_min  0.7509
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       prism
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         11937
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                6768
_reflns_number_total             11937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049300xsi20040328_114043.cif
_cod_data_source_block           ip452
_cod_original_cell_volume        9527(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4112668