Structural and Spectroscopic Characterization of a Metal-Metal Bonded Ruthenium Porphyrin Dimer Cation
James P. Collman; Steven T. Harford; Inorganic Chemistry 37 (1998) 4152–4153; doi:10.1021/ic9714798

data_4322922
_publ_contact_author
;
J.P. Collman
Stanford University
;
_publ_contact_author_email       harford@leland.stanford.edu
_publ_contact_author_fax         ' 650 725-0259'
_publ_contact_author_phone       ' 650 723-2505'
_publ_section_title
;
 Structural and Spectroscopic Characterization of a Metal-Metal Bonded
 Ruthenium Porphyrin Dimer Cation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4152
_journal_page_last               4153
_journal_paper_doi               10.1021/ic9714798
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C88 H56 F6 N8 O2 P Ru2'
_chemical_formula_weight         1604.57
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_audit_creation_date             'Tue Dec 16 16:13:18 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5148(4)
_cell_length_b                   18.5148(4)
_cell_length_c                   26.4410(4)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    130
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.10
_cell_volume                     9063.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      130
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.0446549
_diffrn_orient_matrix_UB_12      -0.0108749
_diffrn_orient_matrix_UB_13      -0.0198655
_diffrn_orient_matrix_UB_21      0.0241138
_diffrn_orient_matrix_UB_22      0.0433662
_diffrn_orient_matrix_UB_23      0.0149376
_diffrn_orient_matrix_UB_31      0.0184835
_diffrn_orient_matrix_UB_32      -0.0303032
_diffrn_orient_matrix_UB_33      0.0285059
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.35
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43012
_diffrn_reflns_theta_max         26.07
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ellipsoidal model'
_exptl_crystal_colour            lustrous_black
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       'MeCl2 + Benzene'
_exptl_crystal_F_000             3252.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.110
_refine_diff_density_max         -0.98
_refine_diff_density_min         2.21
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2039
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         4.1570
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1050
_reflns_number_observed          2039
_reflns_number_total             43012
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9714798.cif
_cod_data_source_block           C88H56N8O2PF6Ru2
_cod_original_sg_symbol_H-M      'P 4/n n c '
_cod_original_formula_sum        'C88 H56 N8 O2 P F6 Ru2'
_cod_database_code               4322922