Synthesis, Structure, and Electronic Properties of a Dimer of Ru(bpy)2 Doubly Bridged by Methoxide and Pyrazolate
Hershel Jude; Francisca N. Rein; Peter S. White; Dana M. Dattelbaum; Reginaldo C. Rocha; Inorganic Chemistry 47 (2008) 7695–7702; doi:10.1021/ic800719u

data_4305746
_publ_contact_author_email       rcrocha@lanl.gov
_publ_contact_author_name        'Reginaldo C. Rocha'
_publ_section_title
;
Synthesis, Structure, and Electronic Properties of a Dimer of
Ru(bpy)2 Doubly Bridged by Methoxide and Pyrazolate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7695
_journal_page_last               7702
_journal_paper_doi               10.1021/ic800719u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H38 N10 O Ru2, 2(F6 P)'
_chemical_formula_sum            'C44 H38 F12 N10 O P2 Ru2'
_chemical_formula_weight         1214.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.497(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3312(4)
_cell_length_b                   22.5379(6)
_cell_length_c                   17.2818(4)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5959
_cell_measurement_theta_min      2.3803
_cell_volume                     5121.3(2)
_computing_cell_refinement       'Bruker-AXS APEX2'
_computing_data_collection       'Bruker-AXS APEX2'
_computing_data_reduction        'Bruker-AXS APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51221
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Sadabs'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.644
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+8.5095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                7407
_reflns_number_total             9020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800719u-file001.cif
_cod_data_source_block           c06075
_cod_database_code               4305746