Carbazole-functionalized MOFs for efficient selective photocatalytic oxidation of thioethers to sulfoxides
Zhang, Dan; Zhang, Mengrui; Jing, Xu; Duan, Chunying; Chemical Communications 61 (2025) 8260–8263; doi:10.1039/D5CC01247C

data_7134494
_publ_section_title
;
 Carbazole-functionalized MOFs for efficient selective photocatalytic
 oxidation of thioethers to sulfoxides
;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_page_first              8260
_journal_page_last               8263
_journal_paper_doi               10.1039/D5CC01247C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C56 H24 Mn3 N4 O16, 6[C3H7NO]'
_chemical_formula_sum            'C74 H66 Mn3 N10 O22'
_chemical_formula_weight         1612.18
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.797(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3652(9)
_cell_length_b                   15.6738(6)
_cell_length_c                   22.9732(10)
_cell_measurement_reflns_used    6789
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      47.798
_cell_measurement_theta_min      3.626
_cell_volume                     7602.6(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58252
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.628
_diffrn_reflns_theta_min         1.777
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0841 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8314.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5282
_reflns_number_total             8676
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01247c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134493--7134494.cif.'
_cod_database_code               7134494
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00K(H00K), C00O(H00O), C00P(H00P), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011), C013(H013), C014(H014)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 869 electrons were 
found in a volume of 3779\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
5.5[C3H7NO] per Asymmetric Unit 
which account for 880 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56314
_shelx_hkl_checksum              94180
_shelx_fab_checksum              61823
_olex2_submission_special_instructions 'No special instructions were received'