Water Oxidizing Diruthenium Electrocatalysts Immobilized on Carbon Nanotubes: Effects of the Number and Positioning of Pyrene Anchors
Rajabi, Sheida; Ebrahimi, Fatemeh; Lole, Gaurav; Odrobina, Jann; Dechert, Sebastian; Jooss, Christian; Meyer, Franc; ACS Catalysis  (2020) 10614–; doi:10.1021/acscatal.0c01577

data_4518015
_publ_section_title
;
 Water Oxidizing Diruthenium Electrocatalysts Immobilized on Carbon
 Nanotubes: Effects of the Number and Positioning of Pyrene Anchors
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              10614
_journal_paper_doi               10.1021/acscatal.0c01577
_journal_year                    2020
_chemical_formula_moiety
'C67 H50 N10 O2 Ru2 2+, 2(F6 P -), 0.5(C4 H10 O), 0.5(C3 H6 O)'
_chemical_formula_sum            'C70.5 H58 F12 N10 O3 P2 Ru2'
_chemical_formula_weight         1585.35
_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-2018/1
_cell_angle_alpha                83.352(2)
_cell_angle_beta                 79.323(2)
_cell_angle_gamma                87.701(2)
_cell_formula_units_Z            4
_cell_length_a                   14.2194(3)
_cell_length_b                   20.0432(4)
_cell_length_c                   26.3213(6)
_cell_measurement_reflns_used    81052
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.774
_cell_measurement_theta_min      1.223
_cell_volume                     7320.9(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2015)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2015)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            81052
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.774
_diffrn_reflns_theta_min         1.223
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_correction_T_min  0.8168
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2015)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       block
_exptl_crystal_F_000             3204
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1954
_refine_ls_number_reflns         27613
_refine_ls_number_restraints     1251
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+11.1453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1126
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21216
_reflns_number_total             27613
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c01577_si_002.cif
_cod_data_source_block           2-shr-k1-2_sq
_cod_original_formula_sum        'C70.50 H58 F12 N10 O3 P2 Ru2'
_cod_database_code               4518015
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              56901
_shelx_hkl_checksum              27347
_shelx_fab_checksum              18852