The Ru-tpc Water Oxidation Catalyst and Beyond: Water Nucleophilic Attack Pathway versus Radical Coupling Pathway
Fan, Ting; Duan, Lele; Huang, Ping; Chen, Hong; Daniel, Quentin; Ahlquist, Mårten S. G.; Sun, Licheng; ACS Catalysis 7 (2017) 2956–; doi:10.1021/acscatal.6b03393

data_4514100
_publ_section_title
;
 The Ru-tpc Water Oxidation Catalyst and Beyond: Water Nucleophilic Attack
 Pathway versus Radical Coupling Pathway
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              2956
_journal_paper_doi               10.1021/acscatal.6b03393
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C60 H54 F18 N12 O4 P3 Ru2'
_chemical_formula_weight         1644.20
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.45(2)
_cell_angle_beta                 100.63(2)
_cell_angle_gamma                115.950(19)
_cell_formula_units_Z            1
_cell_length_a                   13.578(8)
_cell_length_b                   13.579(10)
_cell_length_c                   13.733(11)
_cell_measurement_temperature    298(2)
_cell_volume                     2222(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_unetI/netI     0.1684
_diffrn_reflns_Laue_measured_fraction_full 0.921
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7558
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        19.778
_diffrn_reflns_theta_max         19.778
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.474
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       blcok
_exptl_crystal_F_000             825
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.1007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1582P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2554
_refine_ls_wR_factor_ref         0.2951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2106
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b03393_si_003.cif
_cod_data_source_block           a_sq
_cod_database_code               4514100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              82068
_shelx_hkl_checksum              53800
_shelx_fab_checksum              2695