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_4335841
_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         'C48 H56 F4 N6 O12 Pd Ru2 S4'
_chemical_formula_sum            'C48 H56 F4 N6 O12 Pd Ru2 S4'
_chemical_formula_weight         1421.78
_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                109.196(11)
_cell_angle_beta                 98.278(8)
_cell_angle_gamma                95.473(8)
_cell_formula_units_Z            1
_cell_length_a                   10.772(6)
_cell_length_b                   10.990(6)
_cell_length_c                   12.679(6)
_cell_measurement_reflns_used    6986
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.26
_cell_volume                     1386.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_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      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       block
_exptl_crystal_F_000             716.00
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.209
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4813
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0518P)^2^+0.1749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4325
_reflns_number_total             4815
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic401030r_si_005.cif
_cod_data_source_block           Ru2(o-F)(Pd(dithiobiuret)2)
_cod_original_cell_volume        1386.4(12)
_cod_database_code               4335841