Thiazolothiazole-based metal–organic frameworks for photocatalytic coupling of benzylamine and degradation of organic dyes
Li, Jun-Fei; Xu, Jing-Wen; Feng, Hui-Jun; Liu, Qiao-Yun; Wang, Jun-Wen; New Journal of Chemistry 49 (2025) 6838–6845; doi:10.1039/D5NJ00340G

data_7063718
_publ_section_title
;
 Thiazolothiazole-based metal--organic frameworks for photocatalytic
 coupling of benzylamine and degradation of organic dyes
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6838
_journal_page_last               6845
_journal_paper_doi               10.1039/D5NJ00340G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C78 H42 Cd3 N12 O12 S6, 8[C3H7N]'
_chemical_formula_sum            'C102 H98 Cd3 N20 O12 S6'
_chemical_formula_weight         2325.56
_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     dual
_audit_creation_date             2023-09-26
_audit_creation_method
; 
Olex2 1.5 
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) 
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.477(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.899(6)
_cell_length_b                   17.4621(17)
_cell_length_c                   33.535(4)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.54
_cell_volume                     19824(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1597
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            122987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.149
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             9488
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         16745
_refine_ls_number_restraints     1047
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8867
_reflns_number_total             16745
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00340g2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
'Adding full bibliography for 7063718--7063720.cif.'
_cod_database_code               7063718
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.775
_shelx_estimated_absorpt_t_min   0.651
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
3. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 
4.a Aromatic/amide H refined with riding coordinates: 
 C4(H4), C14(H14), C16(H16), C20(H20), C26(H26), C28(H28), C32(H32), C34(H34), 
 C42(H42), C48(H48), C56(H56), C58(H58), C62(H62), C68(H68), C70(H70), C5(H5), 
 C21(H21), C43(H43), C11(H11), C45(H45), C3(H3), C25(H25), C51(H51), C13(H13), 
 C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C31(H31), C63(H63), C65(H65), 
 C17(H17), C35(H35), C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), 
 C39(H39), C79(H79) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 2040 electrons were 
found in a volume of 7644\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
8[C3H7N] per Asymmetric Unit 
which account for 2048 electrons 
per unit cell. 
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              63177
_shelx_fab_checksum              68937
_olex2_submission_special_instructions 'No special instructions were received'