Unusual Molecular Orbital Ordering in Molybdenum-Ruthenium Heterometallic Porphyrin Dimers: Structural and Magnetic Evidence
James P. Collman; Steven T. Harford; Pascale Maldivi; Jean-Claude Marchon; Journal of the American Chemical Society 120 (1998) 7999–8000; doi:10.1021/ja980233e

data_4116795
_publ_section_title
;
 Unusual Molecular Orbital Ordering in Molybdenum-Ruthenium Heterometallic
 Porphyrin Dimers: Structural and Magnetic Evidence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7999
_journal_page_last               8000
_journal_paper_doi               10.1021/ja980233e
_journal_volume                  120
_journal_year                    1998
_chemical_formula_moiety         C80H72N8MoRuPF6
_chemical_formula_sum            'C80 H72 F6 Mo N8 P Ru'
_chemical_formula_weight         1686.67
_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             'Sat Dec 20 13:45:35 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.613(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5677(3)
_cell_length_b                   42.8491(3)
_cell_length_c                   21.0196(3)
_cell_measurement_reflns_used    7767
_cell_measurement_temperature    169
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      1.0
_cell_volume                     15821.8(4)
_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      273.2
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.0391873
_diffrn_orient_matrix_UB_12      0.0025650
_diffrn_orient_matrix_UB_13      0.0344601
_diffrn_orient_matrix_UB_21      0.0299696
_diffrn_orient_matrix_UB_22      -0.0176352
_diffrn_orient_matrix_UB_23      -0.0182689
_diffrn_orient_matrix_UB_31      0.0284034
_diffrn_orient_matrix_UB_32      0.0150688
_diffrn_orient_matrix_UB_33      -0.0272463
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  12.06
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74912
_diffrn_reflns_theta_max         24.73
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ellipsoidal model'
_exptl_crystal_colour            'lustrous blue'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       'flat plates'
_exptl_crystal_F_000             6948.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         -0.90
_refine_diff_density_min         3.06
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         10303
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.0280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0930
_reflns_number_observed          10303
_reflns_number_total             74912
_reflns_observed_criterion       3.00
_cod_data_source_file            ja980233e.cif
_cod_data_source_block           C80H72N8MoRuPF6
_cod_original_cell_volume        15821.8(3)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C80 H72 N8 Mo Ru P F6'
_cod_database_code               4116795