An Integrated Re(I) Photocatalyst/Sensitizer that Activates the Formation of Formic Acid from Reduction of CO2
Hameed, Yasmeen; Berro, Patrick; Gabidullin, Bulat; Richeson, Darrin; Chemical Communications  (2019) –; doi:10.1039/C9CC03943K

data_7124016
_publ_section_title
;
 An Integrated Re(I) Photocatalyst/Sensitizer that Activates the Formation
 of Formic Acid from Reduction of CO2
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03943K
_journal_year                    2019
_chemical_formula_sum            'C23 H16 F3 N4 O5 Re S'
_chemical_formula_weight         703.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-03 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3001(2)
_cell_length_b                   14.2559(4)
_cell_length_c                   22.3731(6)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.86
_cell_volume                     2300.01(11)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    5.444
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            red
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2872
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2334
_reflns_number_total             2872
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03943k2.cif
_cod_data_source_block           shelx
_cod_database_code               7124016
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.172
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              63832