The First Isolation and Characterization of a Palladium-Copper Heterometallic Complex Bearing μ4-Oxo Atom Derived from Molecular Oxygen
Takahiro Hosokawa; Minoru Takano; Shun-Ichi Murahashi; Journal of the American Chemical Society 118 (1996) 3990–3991; doi:10.1021/ja953514k

data_4117142
_publ_contact_author
;
 Dr. Takahiro Hosokawa, Department of Chemistry,Faculty of Engineering
Science, Osaka University, Machikaneyama, Toyonaka, Osaka, 560 Japan
;
_publ_contact_author_email       ' hosokawa@Chem.es.osaka-u.ac.jp'
_publ_contact_author_fax         ' 06 850 6224 '
_publ_contact_author_phone       ' 06 850 6221'
_publ_section_title
;
 The First Isolation and Characterization of a Palladium-Copper
 Heterometallic Complex Bearing \m4-Oxo Atom Derived from Molecular Oxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3990
_journal_page_last               3991
_journal_paper_doi               10.1021/ja953514k
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C24 H108 Cl12 Cu4 N12 O8 P4 Pd6'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_creation_date             'Oct  14 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6.00
_cell_length_a                   20.618(2)
_cell_length_b                   20.6184
_cell_length_c                   27.923(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      40.19
_cell_measurement_theta_min      30.08
_cell_volume                     10280.0(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00289
_diffrn_orient_matrix_UB_12      0.01759
_diffrn_orient_matrix_UB_13      -0.03372
_diffrn_orient_matrix_UB_21      -0.00566
_diffrn_orient_matrix_UB_22      0.04275
_diffrn_orient_matrix_UB_23      0.01170
_diffrn_orient_matrix_UB_31      0.05564
_diffrn_orient_matrix_UB_32      0.03162
_diffrn_orient_matrix_UB_33      0.00294
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5580
_diffrn_reflns_theta_max         27.4991
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.33580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6337.08
_exptl_crystal_size_max          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         -1.53490
_refine_diff_density_min         0.95290
_refine_ls_extinction_coef       0.03761
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.350
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3416
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0510
_refine_ls_shift/esd_max         0.9820
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0370
_cod_data_source_file            ja953514k_1.cif
_cod_data_source_block           Pd6Cu4Cl12O4(HMPA)4(1)
_cod_original_cell_volume        10280(2)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Pd6 Cu4 Cl12 C24 H108 N12 P4 O8'
_cod_database_code               4117142