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_4117143
_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 H72 Cl12 Cu2 N12 O4 P4 Pd4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Oct  14, 1995'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.34(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2.00
_cell_length_a                   17.675(3)
_cell_length_b                   9.932(6)
_cell_length_c                   18.457(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      44.56
_cell_measurement_theta_min      40.62
_cell_volume                     3093(2)
_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    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.03787
_diffrn_orient_matrix_UB_12      0.06794
_diffrn_orient_matrix_UB_13      0.00919
_diffrn_orient_matrix_UB_21      0.02517
_diffrn_orient_matrix_UB_22      -0.00914
_diffrn_orient_matrix_UB_23      0.05599
_diffrn_orient_matrix_UB_31      0.03802
_diffrn_orient_matrix_UB_32      0.07374
_diffrn_orient_matrix_UB_33      -0.00153
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.85
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7734
_diffrn_reflns_theta_max         27.5202
_diffrn_standards_decay_%        -8.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.24744
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1676.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_min          0.300
_refine_diff_density_max         -1.16650
_refine_diff_density_min         1.08870
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_gaussian_isotropic
_refine_ls_goodness_of_fit_obs   4.200
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.1970
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0970
_cod_data_source_file            ja953514k_2.cif
_cod_data_source_block           '[(HMPA)2CuCl2(PdCl2)2]n(2)'
_cod_original_cell_volume        3092(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'Pd4 Cu2 Cl12 C24 H72 N12 P4 O4'
_cod_database_code               4117143