Unexpected Reactivities of Cu2(diphosphine)2 Complexes in Alcohol: Isolation, X-ray Crystal Structure, and Photoluminescent Properties of a Remarkably Stable [Cu3(diphosphine)3(μ3-H)]2+ Hydride Complex
Zhong Mao; Jie-Sheng Huang; Chi-Ming Che; Nianyong Zhu; Sarana Ka-Yan Leung; Zhong-Yuan Zhou; Journal of the American Chemical Society 127 (2005) 4562–4563; doi:10.1021/ja042335c

data_4111545
_publ_section_title
;
 Unexpected Reactivities of Cu2(diphosphine)2 Complexes in Alcohol:
 Isolation, X-ray Crystal Structure, and Photoluminescent Properties of a
 Remarkably Stable [Cu3(diphosphine)3(\m3-H)]2+ Hydride Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4562
_journal_page_last               4563
_journal_paper_doi               10.1021/ja042335c
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C75 H139 Cu3 F12 P8'
_chemical_formula_sum            'C75 H139 Cu3 F12 P8'
_chemical_formula_weight         1707.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.837(9)
_cell_length_b                   19.170(4)
_cell_length_c                   22.935(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     20153(7)
_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
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Marresearch Imaging Plate mar300'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25625
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       prism
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.809
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.321(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8027
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1132P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                6248
_reflns_number_total             8027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042335csi20041220_101522.cif
_cod_data_source_block           complex_1c
_cod_database_code               4111545