Structural Variations and Spectroscopic Properties of Luminescent Mono- and Multinuclear Silver(I) and Copper(I) Complexes Bearing Phosphine and Cyanide Ligands
Yong-Yue Lin; Siu-Wai Lai; Chi-Ming Che; Wen-Fu Fu; Zhong-Yuan Zhou; Nianyong Zhu; Inorganic Chemistry 44 (2005) 1511–1524; doi:10.1021/ic048876k

data_4308767
_publ_section_title
;
Structural Variations and Spectroscopic Properties of Luminescent Mono- and
Multinuclear Silver(I) and Copper(I) Complexes Bearing Phosphine and
Cyanide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1511
_journal_page_last               1524
_journal_paper_doi               10.1021/ic048876k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C111 H105.50 Cu3 F6 N2.50 P9'
_chemical_formula_sum            'C111 H105.5 Cu3 F6 N2.5 P9'
_chemical_formula_weight         2057.83
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.27(3)
_cell_angle_beta                 81.13(3)
_cell_angle_gamma                87.28(3)
_cell_formula_units_Z            2
_cell_length_a                   13.621(3)
_cell_length_b                   16.602(3)
_cell_length_c                   25.019(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     5353(2)
_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    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.741
_diffrn_measured_fraction_theta_max 0.741
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28822
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2130
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.536
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         14522
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                8431
_reflns_number_total             14522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048876ksi20040816_075836_8.cif
_cod_data_source_block           mar724a_Cpd7
_cod_original_cell_volume        5353.4(19)
_cod_original_formula_sum        'C111 H105.50 Cu3 F6 N2.50 P9'
_cod_database_code               4308767