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_7718520
_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         'C22.75 H24 Cl N2 O4 Re, C23 H24 Cl N2 O4 Re'
_chemical_formula_sum            'C45.75 H48 Cl2 N4 O8 Re2'
_chemical_formula_weight         1225.18
_chemical_name_systematic        US14_RE
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.713(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2390(11)
_cell_length_b                   11.9393(8)
_cell_length_c                   26.1931(17)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      1.779
_cell_volume                     4888.6(6)
_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 0.997
_diffrn_measured_fraction_theta_max 0.994
_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  0.0818
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            127716
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.849
_diffrn_reflns_theta_min         1.779
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.110
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4224
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1866 before and 0.1022 after correction.
The Ratio of minimum to maximum transmission is 0.5668.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.726
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+8.6728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8195
_reflns_number_total             9396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03400g3.cif
_cod_data_source_block           us_a
_cod_depositor_comments
'Adding full bibliography for 7718520--7718524.cif.'
_cod_database_code               7718520
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.428
_shelx_estimated_absorpt_t_min   0.309
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C00X(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S), C00U(H00U),
 C010(H010), C014(H014), C016(H016), C019(H019), C01A(H01Q), C01E(H01E)
3.b Idealised Me refined as rotating group:
 C01D(H01R,H01S,H01T), C01F(H01U,H01V,H01W), C01G(H01A,H01B,H01C), C01I(H01X,
 H01Y,H), C01J(H01Z,HA,HB), C01K(H01,HC,HD), C01L(H01D,H01F,H01G), C01M(H01H,
 H01I,H01J), C01N(H1,HE,HF), C01O(H01K,H01L,H01M), C01P(H01N,H01O,H01P), C5(H5A,
 H5B,H5C)
;
_shelx_res_checksum              16151
_shelx_hkl_checksum              93022
_olex2_submission_special_instructions 'No special instructions were received'