Highly efficient photocatalytic reduction of CO<sub>2</sub> to CO under visible light using rhenium benzo[<i>d</i>]oxazole complexes.
Shee, Uday; Khutia, Biswajit; Ray, Sneha; Ghosh, Sumona; Rajak, Kajal Krishna; Dalton transactions (Cambridge, England : 2003) 54 (2025) 7294–7305; doi:10.1039/d4dt03400g

data_7718523
_publ_section_title
;
 Highly efficient photocatalytic reduction of CO<sub>2</sub> to CO under
 visible light using rhenium benzo[<i>d</i>]oxazole complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7294
_journal_page_last               7305
_journal_paper_doi               10.1039/d4dt03400g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C23 H12 Cl N2 O4 Re'
_chemical_formula_sum            'C23 H12 Cl N2 O4 Re'
_chemical_formula_weight         602.00
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-19 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.464(2)
_cell_angle_beta                 96.228(3)
_cell_angle_gamma                100.601(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2623(6)
_cell_length_b                   9.6207(7)
_cell_length_c                   14.8789(11)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.37
_cell_volume                     997.54(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21325
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.554
_diffrn_reflns_theta_min         2.193
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.259
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3405
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1559 before and 0.0944 after correction.
The Ratio of minimum to maximum transmission is 0.4569.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.397
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0388P)^2^+3.9404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3212
_reflns_number_total             3662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03400g3.cif
_cod_data_source_block           complex_2b
_cod_depositor_comments
'Adding full bibliography for 7718520--7718524.cif.'
_cod_database_code               7718523
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C3(H3), C5(H5), C7(H7), C4(H4), C19(H19), C14(H14), C13(H13),
 C16(H16), C18(H18), C17(H17)
;
_shelx_res_checksum              85117
_shelx_hkl_checksum              5610
_olex2_submission_special_instructions 'No special instructions were received'