Backbone Immobilization of the Bis(bipyridyl)pyrazolate Diruthenium Catalyst for Electrochemical Water Oxidation
Odrobina, Jann; Scholz, Julius; Pannwitz, Andrea; Francàs, Laia; Dechert, Sebastian; Llobet, Antoni; Jooss, Christian; Meyer, Franc; ACS Catalysis 7 (2017) 2116–; doi:10.1021/acscatal.6b02860

data_4514028
_publ_section_title
;
 Backbone Immobilization of the Bis(bipyridyl)pyrazolate Diruthenium
 Catalyst for Electrochemical Water Oxidation
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2116
_journal_paper_doi               10.1021/acscatal.6b02860
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety
'C54 H46 N10 O4 Ru2 2+, 2(F6 P -), 0.75(C3 H6 O)'
_chemical_formula_sum            'C56.25 H50.5 F12 N10 O4.75 P2 Ru2'
_chemical_formula_weight         1434.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6464(7)
_cell_length_b                   24.1857(6)
_cell_length_c                   24.2490(8)
_cell_measurement_reflns_used    73484
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.695
_cell_measurement_theta_min      1.281
_cell_volume                     12367.7(7)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            73484
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.695
_diffrn_reflns_theta_min         1.281
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       block
_exptl_crystal_F_000             5776
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         11684
_refine_ls_number_restraints     385
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0904P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8183
_reflns_number_total             11684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02860_si_002.cif
_cod_data_source_block           ap2-[LCOOEtRu2(OAc)](PF6)2
_cod_depositor_comments
'Adding full bibliography for 4514028--4514029.cif.'
_cod_original_formula_sum        'C56.25 H50.50 F12 N10 O4.75 P2 Ru2'
_cod_database_code               4514028
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              72064
_shelx_hkl_checksum              652