Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox Catalyst for the Electrochemical CO2 Reduction.
Wilting, Alexander; Stolper, Thorsten; Mata, Ricardo A.; Siewert, Inke; Inorganic chemistry 56 (2017) 4176–4185; doi:10.1021/acs.inorgchem.7b00178

data_4345601
_publ_section_title
;
 Dinuclear Rhenium Complex with a Proton Responsive Ligand as a Redox
 Catalyst for the Electrochemical CO2 Reduction.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4176
_journal_page_last               4185
_journal_paper_doi               10.1021/acs.inorgchem.7b00178
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C34 H28 Cl2 N6 O7 Re2'
_chemical_formula_sum            'C34 H28 Cl2 N6 O7 Re2'
_chemical_formula_weight         1075.92
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
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_cell_angle_beta                 109.388(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0101(7)
_cell_length_b                   10.8618(4)
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_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.26
_cell_volume                     4060.8(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    6.138
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.152
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12541
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+9.1527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10973
_reflns_number_total             12541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00178_si_002.cif
_cod_data_source_block           t3_a_sq
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4345601
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.214
_shelx_estimated_absorpt_t_max   0.456
_shelx_res_checksum              5467
_shelx_hkl_checksum              82869
_shelx_fab_checksum              16692