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_4347369
_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            'C15 H10 Cl N4 O3 Re'
_chemical_formula_weight         515.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.868(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6001(13)
_cell_length_b                   10.6467(13)
_cell_length_c                   13.6674(17)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.85
_cell_measurement_theta_min      2.44
_cell_volume                     1519.6(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19430
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.992
_diffrn_reflns_theta_min         1.950
_exptl_absorpt_coefficient_mu    8.195
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.2780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.118
_refine_diff_density_min         -2.067
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0628P)^2^+5.6176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3917
_reflns_number_total             4426
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00079_si_002.cif
_cod_data_source_block           j3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4347369
_shelx_estimated_absorpt_t_min   0.117
_shelx_estimated_absorpt_t_max   0.639
_shelxl_version_number           2013-4
_shelx_res_checksum              35555
_shelx_hkl_checksum              4972