Visible-light harvesting 2D copper-cluster-based MOFs as efficient ROS generators for selective oxidation of amines.
Huang, Huilin; Yang, Qiong; Yao, Kun; Geng, Wenchao; Jing, Xu; Dalton transactions (Cambridge, England : 2003) 54 (2025) 6015–6019; doi:10.1039/d5dt00120j

data_7718373
_publ_section_title
;
 Visible-light harvesting 2D copper-cluster-based MOFs as efficient ROS
 generators for selective oxidation of amines.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6015
_journal_page_last               6019
_journal_paper_doi               10.1039/d5dt00120j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C13 H12 Cu2 I2 N4 S'
_chemical_formula_sum            'C13 H12 Cu2 I2 N4 S'
_chemical_formula_weight         637.21
_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             2025-03-14
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-14 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.783(2)
_cell_angle_beta                 99.2390(10)
_cell_angle_gamma                119.037(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2042(7)
_cell_length_b                   9.2118(7)
_cell_length_c                   12.3630(9)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.57
_cell_volume                     866.47(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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      200.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0184
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8815
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.545
_diffrn_reflns_theta_min         2.567
_exptl_absorpt_coefficient_mu    6.137
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0518 before and 0.0345 after correction.
The Ratio of minimum to maximum transmission is 0.8172.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.442
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0165P)^2^+1.9756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0612
_refine_ls_wR_factor_ref         0.0648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4420
_reflns_number_total             5290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00120j2.cif
_cod_data_source_block           11_a
_cod_depositor_comments          'Adding full bibliography for 7718373.cif.'
_cod_database_code               7718373
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.579
_shelx_estimated_absorpt_t_min   0.526
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C10(H10), C11(H11), C8(H8), C12(H12), C4(H4), C5(H5),
 C13(H13), C7(H7)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_shelx_res_checksum              52974
_shelx_hkl_checksum              51624
_olex2_submission_special_instructions 'No special instructions were received'