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_4111543
_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_sum            'C75 H139 Cl2 Cu3 O8 P6'
_chemical_formula_weight         1616.20
_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                   45.826(7)
_cell_length_b                   19.147(3)
_cell_length_c                   22.955(3)
_cell_measurement_reflns_used    8545
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     20141(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.1177
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33850
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.8407
_exptl_absorpt_correction_T_min  0.8036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Sheldrick 1996 '
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             6912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1156P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2012
_reflns_number_gt                4634
_reflns_number_total             9373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042335csi20041220_101449.cif
_cod_data_source_block           complex_1a
_cod_database_code               4111543