Highly Selective and Durable Photochemical CO2 Reduction by Molecular Mn(I) Catalyst Fixed on a Particular Dye-Sensitized TiO2 Platform
Woo, Sung-Jun; Choi, Sunghan; Kim, So-Yoen; Kim, Pil Soo; Jo, Ju Hyoung; Kim, Chul Hoon; Son, Ho-Jin; Pac, Chyongjin; Kang, Sang Ook; ACS Catalysis 9 (2019) 2580–; doi:10.1021/acscatal.8b03816

data_4514880
_publ_section_title
;
 Highly Selective and Durable Photochemical CO2 Reduction by Molecular
 Mn(I) Catalyst Fixed on a Particular Dye-Sensitized TiO2 Platform
;
_journal_issue                   3
_journal_name_full               'ACS Catalysis'
_journal_page_first              2580
_journal_paper_doi               10.1021/acscatal.8b03816
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C23 H30 Br Mn N2 O9 P2'
_chemical_formula_sum            'C23 H30 Br Mn N2 O9 P2'
_chemical_formula_weight         675.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                61.150(2)
_cell_angle_beta                 71.428(3)
_cell_angle_gamma                73.307(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5014(9)
_cell_length_b                   12.2370(10)
_cell_length_c                   12.4559(9)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.279
_cell_measurement_theta_min      2.478
_cell_volume                     1436.6(2)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            53994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_min         2.247
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldric, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   0.547
_exptl_transmission_factor_min   0.49
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0537P)^2^+1.9253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5629
_reflns_number_total             7229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs8b03816_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4514880
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.49
_shelx_estimated_absorpt_t_max   0.547
_shelx_res_checksum              39754
_shelx_hkl_checksum              24999