Axial-Site Modifications of Paddlewheel Diruthenium(II, II) Complexes Supported by Hydrogen Bonding
Wataru Kosaka; Naoto Yamamoto; Hitoshi Miyasaka; Inorganic Chemistry 52 (2013) 9908–9914; doi:10.1021/ic401030r

data_4335837
_publ_section_title
;
 Axial-Site Modifications of Paddlewheel Diruthenium(II, II) Complexes
 Supported by Hydrogen Bonding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9908
_journal_page_last               9914
_journal_paper_doi               10.1021/ic401030r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C54 H62 F4 N6 O12 Ru2'
_chemical_formula_sum            'C54 H62 F4 N6 O12 Ru2'
_chemical_formula_weight         1265.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.996(4)
_cell_angle_beta                 103.295(7)
_cell_angle_gamma                102.179(6)
_cell_formula_units_Z            2
_cell_length_a                   12.005(5)
_cell_length_b                   15.175(6)
_cell_length_c                   15.328(6)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      1.97
_cell_volume                     2650.0(18)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     807
_refine_ls_number_reflns         8988
_refine_ls_number_restraints     253
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0697P)^2^+13.2587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                8192
_reflns_number_total             8992
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic401030r_si_001.cif
_cod_data_source_block           Ru2(o-F)(diaminopyridine)2
_cod_original_cell_volume        2650.0(16)
_cod_database_code               4335837