Re(I) NHC Complexes for Electrocatalytic Conversion of CO2.
Stanton, 3rd, Charles J; Machan, Charles W.; Vandezande, Jonathon E.; Jin, Tong; Majetich, George F.; Schaefer, 3rd, Henry F; Kubiak, Clifford P.; Li, Gonghu; Agarwal, Jay; Inorganic chemistry 55 (2016) 3136–3144; doi:10.1021/acs.inorgchem.6b00079

data_4347368
_publ_section_title
;
 Re(I) NHC Complexes for Electrocatalytic Conversion of CO2.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3136
_journal_page_last               3144
_journal_paper_doi               10.1021/acs.inorgchem.6b00079
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H13 Cl3 N3 O3 Re'
_chemical_formula_weight         599.85
_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-2013
_cell_angle_alpha                87.2010(4)
_cell_angle_beta                 69.5300(4)
_cell_angle_gamma                69.0060(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4747(3)
_cell_length_b                   9.9428(3)
_cell_length_c                   11.4356(4)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      2.46
_cell_volume                     938.66(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12660
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_min         1.908
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0128
_refine_ls_R_factor_gt           0.0125
_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^)+(0.0089P)^2^+0.8356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4425
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00079_si_001.cif
_cod_data_source_block           j5_a
_cod_database_code               4347368
_shelx_estimated_absorpt_t_min   0.184
_shelx_estimated_absorpt_t_max   0.681
_shelxl_version_number           2013-4
_shelx_res_checksum              8666
_shelx_hkl_checksum              4190