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_7718524
_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         'C19 H10 Cl N2 O4 Re'
_chemical_formula_sum            'C19 H10 Cl N2 O4 Re'
_chemical_formula_weight         551.94
_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_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                90
_cell_angle_beta                 93.733(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3981(5)
_cell_length_b                   16.0907(9)
_cell_length_c                   13.2068(8)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.43
_cell_volume                     1780.87(18)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_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  0.0962
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59627
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.237
_diffrn_reflns_theta_min         2.430
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.002
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2455
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1857 before and 0.1211 after correction.
The Ratio of minimum to maximum transmission is 0.3293.
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    2.059
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0437P)^2^+6.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3198
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03400g3.cif
_cod_data_source_block           Complex-3a
_cod_depositor_comments
'Adding full bibliography for 7718520--7718524.cif.'
_cod_database_code               7718524
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.817
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C4(H4), C7(H7), C12(H12), C2(H2), C6(H6), C14(H14),
 C5(H5), C1(H1)
;
_shelx_res_checksum              7807
_shelx_hkl_checksum              88339
_olex2_submission_special_instructions 'No special instructions were received'