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_4514029
_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
'C52 H42 N10 O4 Ru2 2+, 2(F6 P -), 3(C3 H6 O)'
_chemical_formula_sum            'C61 H60 F12 N10 O7 P2 Ru2'
_chemical_formula_weight         1537.27
_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                 90.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7376(7)
_cell_length_b                   22.1944(8)
_cell_length_c                   15.7519(6)
_cell_measurement_reflns_used    41007
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.700
_cell_measurement_theta_min      1.422
_cell_volume                     6550.1(4)
_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 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  0.0602
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41007
_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         25.700
_diffrn_reflns_theta_min         1.422
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.8535
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0558
_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
'w=1/[\s^2^(Fo^2^)+(0.0767P)^2^+0.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5001
_reflns_number_total             6170
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b02860_si_002.cif
_cod_data_source_block           ap3-[LCOOHRu2(OAc)](PF6)2
_cod_depositor_comments
'Adding full bibliography for 4514028--4514029.cif.'
_cod_database_code               4514029
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              65739
_shelx_hkl_checksum              60936