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_4518014
_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         'C110 H72 N10 O2 Ru2 2+, 2(F6 P -)'
_chemical_formula_sum            'C110 H72 F12 N10 O2 P2 Ru2'
_chemical_formula_weight         2057.85
_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                93.420(3)
_cell_angle_beta                 112.713(3)
_cell_angle_gamma                112.979(3)
_cell_formula_units_Z            2
_cell_length_a                   17.1459(6)
_cell_length_b                   19.6957(8)
_cell_length_c                   21.0108(8)
_cell_measurement_reflns_used    61538
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.716
_cell_measurement_theta_min      1.377
_cell_volume                     5837.9(5)
_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 0.989
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.716
_diffrn_reflns_theta_min         1.377
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
TITL jm118b    P -1         R = 0.23
CELL   17.1459   19.6957   21.0108     93.42    112.71    112.98
SPGR P-1
C101 0.559 0.248 0.382 !      12.38 eA-3
C102 0.312 0.415 0.294 !      11.90 eA-3
C103 0.184 0.269 0.217 !      10.95 eA-3
C104 0.515 0.655 0.101 !      10.26 eA-3
C105 0.733 0.042 0.300 !       9.72 eA-3
C106 0.200 0.317 0.426 !       8.70 eA-3
C107 0.387 0.315 0.297 !       8.38 eA-3
C108 0.519 0.578 0.463 !       8.05 eA-3
C109 0.869 0.200 0.345 !       7.26 eA-3
Q110 0.717 0.701 0.156 !       7.09 eA-3
C111 0.502 0.162 0.450 !       6.34 eA-3
C112 0.606 0.639 0.234 !       6.33 eA-3
C113 0.985 0.045 0.452 !       6.11 eA-3
C114 0.530 0.724 0.468 !       5.95 eA-3
C115 0.764 0.891 0.245 !       5.76 eA-3
C116 0.918 0.093 0.299 !       5.75 eA-3
C117 0.697 0.223 0.473 !       5.37 eA-3
C118 0.778 0.819 0.360 !       5.29 eA-3
Q119 0.628 0.837 0.319 !       5.14 eA-3
C120 0.833 0.670 0.451 !       5.03 eA-3
C121 0.490 0.618 0.343 !       4.94 eA-3
C122 0.735 0.720 0.434 !       4.56 eA-3
C123 0.077 0.263 0.503 !       3.99 eA-3
C124 0.590 0.685 0.409 !       3.88 eA-3
C125 0.888 0.702 0.484 !       3.88 eA-3
C126 0.294 0.326 0.256 !       3.48 eA-3
C127 0.451 0.704 0.207 !       3.40 eA-3
C128 0.607 0.238 0.453 !       3.13 eA-3
C129 0.796 0.938 0.253 !       3.09 eA-3
C130 0.501 0.639 0.438 !       2.97 eA-3
C131 0.029 0.222 0.400 !       2.89 eA-3
C132 0.653 0.973 0.251 !       2.72 eA-3
C133 0.877 0.882 0.419 !       2.69 eA-3
C134 0.429 0.315 0.456 !       2.65 eA-3
C135 0.156 0.273 0.466 !       2.46 eA-3
C136 0.973 0.970 0.487 !       2.30 eA-3
C137 0.615 0.681 0.176 !       2.10 eA-3
C138 0.093 0.217 0.445 !       2.00 eA-3
C139 0.747 0.874 0.326 !       1.57 eA-3
Q140 0.697 0.403 0.234 !       1.48 eA-3
C141 0.911 0.955 0.434 !       1.45 eA-3
C142 0.216 0.332 0.210 !       1.40 eA-3
Q143 0.831 0.411 0.094 !       1.37 eA-3
C144 0.913 0.077 0.353 !       1.32 eA-3
C145 0.824 0.767 0.472 !       1.28 eA-3
C146 0.397 0.347 0.481 !       1.22 eA-3
Q147 0.782 0.449 0.252 !       1.15 eA-3
C148 0.578 0.895 0.221 !       1.12 eA-3
C149 0.702 0.798 0.243 !       1.11 eA-3
C150 0.803 0.796 0.433 !       1.09 eA-3
C151 0.721 0.829 0.270 !       1.09 eA-3
C152 0.738 0.822 0.322 !       1.09 eA-3
C153 0.703 0.776 0.268 !       1.07 eA-3
Q154 0.686 0.875 0.357 !       1.06 eA-3
C155 0.913 0.857 0.439 !       1.01 eA-3
C156 0.888 0.815 0.472 !       1.00 eA-3
C157 0.781 0.936 0.298 !       0.99 eA-3
Q158 0.830 0.563 0.299 !       0.98 eA-3
Q159 0.171 0.550 0.127 !       0.97 eA-3
Q160 0.813 0.471 0.079 !       0.97 eA-3
Q161 0.720 0.450 0.260 !       0.97 eA-3
Q162 0.610 0.094 0.474 !       0.94 eA-3
Q163 0.166 0.113 0.366 !       0.94 eA-3
C164 0.613 0.794 0.211 !       0.94 eA-3
Q165 0.890 0.672 0.093 !       0.94 eA-3
C166 0.968 0.168 0.326 !       0.93 eA-3
C167 0.922 0.842 0.487 !       0.92 eA-3
Q168 0.730 0.629 0.488 !       0.92 eA-3
C169 0.659 0.784 0.224 !       0.92 eA-3
C170 0.651 0.765 0.358 !       0.91 eA-3
C171 0.913 0.008 0.437 !       0.90 eA-3
Q172 0.219 0.256 0.059 !       0.90 eA-3
C173 0.654 0.761 0.192 !       0.89 eA-3
Q174 0.235 0.855 0.328 !       0.88 eA-3
Q175 0.722 0.418 0.046 !       0.87 eA-3
Q176 0.140 0.629 0.356 !       0.86 eA-3
C177 0.378 0.312 0.406 !       0.86 eA-3
C178 0.636 0.690 0.487 !       0.86 eA-3
C179 0.891 0.992 0.349 !       0.85 eA-3
C180 0.451 0.548 0.360 !       0.85 eA-3
Q181 0.261 0.504 0.050 !       0.84 eA-3
Q182 0.121 0.858 0.266 !       0.84 eA-3
Q183 0.749 0.477 0.454 !       0.84 eA-3
Q184 0.985 0.188 0.445 !       0.84 eA-3
C185 0.828 0.967 0.358 !       0.84 eA-3
Q186 0.359 0.464 0.455 !       0.83 eA-3
Q187 1.004 0.721 0.356 !       0.83 eA-3
Q188 0.363 0.738 0.046 !       0.83 eA-3
C189 0.346 0.311 0.432 !       0.83 eA-3
Q190 0.829 0.114 0.388 !       0.82 eA-3
C191 0.331 0.414 0.229 !       0.82 eA-3
Q192 0.407 0.609 0.312 !       0.82 eA-3
Q193 0.729 0.998 0.114 !       0.81 eA-3
Q194 0.474 0.738 0.432 !       0.80 eA-3
C195 0.434 0.480 0.452 !       0.80 eA-3
Q196 0.393 0.513 0.425 !       0.80 eA-3
C197 0.011 0.208 0.343 !       0.80 eA-3
Q198 0.310 0.875 0.421 !       0.80 eA-3
Q199 0.300 0.562 0.361 !       0.79 eA-3
;
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         21972
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0868P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13290
_reflns_number_total             21972
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs0c01577_si_002.cif
_cod_data_source_block           1-jm118b_sq
_cod_original_cell_volume        5837.9(4)
_cod_database_code               4518014
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              7769
_shelx_hkl_checksum              50328
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              72674