Rhenium Complexes Based on 2-Pyridyl-1,2,3-triazole Ligands: A New Class of CO2 Reduction Catalysts.
Ching, H. Y. Vincent; Wang, Xia; He, Menglan; Perujo Holland, Noemi; Guillot, Régis; Slim, Cyrine; Griveau, Sophie; Bertrand, Hélène C; Policar, Clotilde; Bedioui, Fethi; Fontecave, Marc; Inorganic chemistry 56 (2017) 2966–2976; doi:10.1021/acs.inorgchem.6b03078

data_4345569
_publ_section_title
;
 Rhenium Complexes Based on 2-Pyridyl-1,2,3-triazole Ligands: A New Class
 of CO2 Reduction Catalysts.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2966
_journal_page_last               2976
_journal_paper_doi               10.1021/acs.inorgchem.6b03078
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C28 H34 Cl N4 O3 Re, 0.111(O) '
_chemical_formula_sum            'C28 H34 Cl N4 O3.11 Re'
_chemical_formula_weight         698.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.2022(11)
_cell_length_b                   32.2022(11)
_cell_length_c                   14.1798(5)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      2.19
_cell_volume                     12734.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            97018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.621
_diffrn_reflns_theta_min         2.048
_exptl_absorpt_coefficient_mu    4.424
_exptl_absorpt_correction_T_max  0.6941
_exptl_absorpt_correction_T_min  0.4891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             6244
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         10328
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+57.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8584
_reflns_number_total             10328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b03078_si_001.cif
_cod_data_source_block           Rhenium_complexes
_cod_original_cell_volume        12734.2(10)
_cod_database_code               4345569
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.701
_shelx_res_checksum              1810
_shelx_hkl_checksum              10171