Establishing the Family of Diruthenium Water Oxidation Catalysts Based on the Bis(bipyridyl)pyrazolate Ligand System.
Neudeck, Sven; Maji, Somnath; López, Isidoro; Dechert, Sebastian; Benet-Buchholz, Jordi; Llobet, Antoni; Meyer, Franc; Inorganic chemistry 55 (2016) 2508–2521; doi:10.1021/acs.inorgchem.5b02869

data_4347194
_publ_section_title
;
 Establishing the Family of Diruthenium Water Oxidation Catalysts Based on
 the Bis(bipyridyl)pyrazolate Ligand System.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2508
_journal_page_last               2521
_journal_paper_doi               10.1021/acs.inorgchem.5b02869
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C45 H37 Br N10 O2 Ru2 2+, 2(F6 P -)'
_chemical_formula_sum            'C45 H37 Br F12 N10 O2 P2 Ru2'
_chemical_formula_weight         1321.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                103.815(4)
_cell_angle_beta                 113.005(4)
_cell_angle_gamma                91.383(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5233(8)
_cell_length_b                   13.9267(7)
_cell_length_c                   14.2648(8)
_cell_measurement_reflns_used    29313
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.826
_cell_measurement_theta_min      1.519
_cell_volume                     2380.5(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
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_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
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_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0623
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29313
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.826
_diffrn_reflns_theta_min         1.519
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_T_max  0.9433
_exptl_absorpt_correction_T_min  0.7989
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_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.140
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_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.129
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         10096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+8.8874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             10096
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02869_si_002.cif
_cod_data_source_block           sntbr-Br1OAc
_cod_database_code               4347194
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.908
_shelx_res_checksum              82882
_shelx_hkl_checksum              13092