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_4112669
_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         'C83 H68 Cu3 F6 P7'
_chemical_formula_sum            'C83 H68 Cu3 F6 P7'
_chemical_formula_weight         1586.78
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.633(2)
_cell_length_b                   27.457(4)
_cell_length_c                   19.035(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7321(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0804
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41952
_diffrn_reflns_theta_full        25.52
_diffrn_reflns_theta_max         25.52
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.077
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       prism
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1014P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                8221
_reflns_number_total             11980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja049300xsi20040328_114108.cif
_cod_data_source_block           mar99
_cod_original_cell_volume        7321.4(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4112669