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#$Date: 2025-07-06 19:36:57 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/83/7718373.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718373
loop_
_publ_author_name
'Huang, Huilin'
'Yang, Qiong'
'Yao, Kun'
'Geng, Wenchao'
'Jing, Xu'
_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       'φ and ω 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 λ/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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0165P)²+1.9756P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.97312(3) 1.34588(3) 0.17649(2) 0.02751(7) Uani 1 1 d . . . . .
I2 I 0.96990(3) 1.09219(3) -0.14759(2) 0.02930(7) Uani 1 1 d . . . . .
Cu2 Cu 0.86513(6) 1.02982(6) 0.03702(4) 0.03293(11) Uani 1 1 d . . . . .
N2 N 0.5849(3) 0.6756(3) 0.1134(2) 0.0201(5) Uani 1 1 d . . . . .
H2 H 0.696514 0.734796 0.119824 0.024 Uiso 1 1 calc R U . . .
N3 N 0.5228(4) 0.5654(3) 0.1801(2) 0.0201(5) Uani 1 1 d . . . . .
N4 N 0.3995(4) -0.0136(4) 0.7402(2) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.3082(3) 0.5929(4) 0.0242(2) 0.0268(6) Uani 1 1 d . . . . .
H1A H 0.269584 0.516727 0.062919 0.032 Uiso 1 1 calc R U . . .
H1B H 0.234679 0.602673 -0.024463 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5957(4) 0.4578(4) 0.3297(3) 0.0212(6) Uani 1 1 d . . . . .
C1 C 0.4755(4) 0.6922(4) 0.0392(2) 0.0177(6) Uani 1 1 d . . . . .
C2 C 0.6397(4) 0.5624(4) 0.2500(3) 0.0228(6) Uani 1 1 d . . . . .
H2A H 0.757136 0.629418 0.249979 0.027 Uiso 1 1 calc R U . . .
C9 C 0.4766(4) 0.1677(4) 0.5744(2) 0.0198(6) Uani 1 1 d . . . . .
C6 C 0.5184(4) 0.2670(4) 0.4890(2) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.6047(4) 0.1808(5) 0.6593(3) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.723114 0.253420 0.663046 0.030 Uiso 1 1 calc R U . . .
C11 C 0.5614(4) 0.0893(5) 0.7381(3) 0.0246(7) Uani 1 1 d . . . . .
H11 H 0.652466 0.100371 0.794314 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7267(5) 0.4641(5) 0.4075(3) 0.0329(8) Uani 1 1 d . . . . .
H8 H 0.843571 0.533510 0.407039 0.039 Uiso 1 1 calc R U . . .
C12 C 0.2744(5) -0.0290(5) 0.6581(3) 0.0330(8) Uani 1 1 d . . . . .
H12 H 0.157285 -0.102868 0.656615 0.040 Uiso 1 1 calc R U . . .
C4 C 0.4259(5) 0.3549(5) 0.3309(3) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.334878 0.348218 0.277312 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3882(4) 0.2611(5) 0.4102(3) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.271160 0.191670 0.410516 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3070(5) 0.0568(5) 0.5756(3) 0.0333(9) Uani 1 1 d . . . . .
H13 H 0.213062 0.040295 0.518952 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6882(5) 0.3699(5) 0.4859(3) 0.0335(8) Uani 1 1 d . . . . .
H7 H 0.779437 0.375636 0.538634 0.040 Uiso 1 1 calc R U . . .
S1 S 0.56173(9) 0.84273(10) -0.03444(6) 0.01875(15) Uani 1 1 d . . . . .
Cu1 Cu 0.64586(6) 1.11664(6) 0.12839(4) 0.03242(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 I1 Cu2 64.294(17) . . ?
Cu2 I2 Cu2 69.794(19) 2_775 . ?
I1 Cu2 Cu2 118.14(2) . 2_775 ?
I1 Cu2 Cu1 55.707(15) . . ?
I2 Cu2 I1 105.129(17) . . ?
I2 Cu2 I1 106.182(18) 2_775 . ?
I2 Cu2 I2 110.206(19) 2_775 . ?
I2 Cu2 Cu2 54.712(15) . 2_775 ?
I2 Cu2 Cu2 55.494(16) 2_775 2_775 ?
I2 Cu2 Cu1 127.63(2) . . ?
I2 Cu2 Cu1 121.686(19) 2_775 . ?
S1 Cu2 I1 114.76(3) . . ?
S1 Cu2 I2 115.77(3) . 2_775 ?
S1 Cu2 I2 104.29(2) . . ?
S1 Cu2 Cu2 126.50(3) . 2_775 ?
S1 Cu2 Cu1 60.06(3) . . ?
Cu1 Cu2 Cu2 173.24(3) . 2_775 ?
N3 N2 H2 120.0 . . ?
C1 N2 H2 120.0 . . ?
C1 N2 N3 119.9(3) . . ?
C2 N3 N2 114.6(3) . . ?
C11 N4 C12 116.3(3) . . ?
C11 N4 Cu1 120.0(2) . 2_666 ?
C12 N4 Cu1 123.4(2) . 2_666 ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
C8 C3 C2 119.5(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 C8 119.1(3) . . ?
N2 C1 S1 117.9(2) . . ?
N1 C1 N2 119.1(3) . . ?
N1 C1 S1 123.0(2) . . ?
N3 C2 C3 121.3(3) . . ?
N3 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C10 C9 C6 122.0(3) . . ?
C10 C9 C13 115.4(3) . . ?
C13 C9 C6 122.6(3) . . ?
C5 C6 C9 120.8(3) . . ?
C5 C6 C7 117.8(3) . . ?
C7 C6 C9 121.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
N4 C11 C10 123.9(3) . . ?
N4 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
N4 C12 H12 118.4 . . ?
N4 C12 C13 123.3(3) . . ?
C13 C12 H12 118.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C9 C13 H13 119.7 . . ?
C12 C13 C9 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.4 . . ?
Cu2 S1 Cu1 68.80(3) . . ?
C1 S1 Cu2 113.35(11) . . ?
C1 S1 Cu1 110.73(11) . 2_675 ?
C1 S1 Cu1 97.10(10) . . ?
Cu1 S1 Cu2 130.95(4) 2_675 . ?
Cu1 S1 Cu1 85.64(3) 2_675 . ?
I1 Cu1 Cu2 59.999(16) . . ?
I1 Cu1 S1 110.22(3) . . ?
N4 Cu1 I1 109.13(8) 2_666 . ?
N4 Cu1 Cu2 107.49(9) 2_666 . ?
N4 Cu1 S1 117.24(9) 2_666 2_675 ?
N4 Cu1 S1 100.67(8) 2_666 . ?
S1 Cu1 I1 121.66(3) 2_675 . ?
S1 Cu1 Cu2 51.14(2) . . ?
S1 Cu1 Cu2 128.17(3) 2_675 . ?
S1 Cu1 S1 94.36(3) 2_675 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.7152(6) . ?
I1 Cu1 2.5903(5) . ?
I2 Cu2 2.6363(5) 2_775 ?
I2 Cu2 2.6615(5) . ?
Cu2 Cu2 3.0309(10) 2_775 ?
Cu2 S1 2.3595(9) . ?
Cu2 Cu1 2.8250(8) . ?
N2 H2 0.8800 . ?
N2 N3 1.382(3) . ?
N2 C1 1.334(4) . ?
N3 C2 1.282(4) . ?
N4 C11 1.330(4) . ?
N4 C12 1.339(4) . ?
N4 Cu1 2.018(2) 2_666 ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C1 1.314(4) . ?
C3 C2 1.461(4) . ?
C3 C8 1.387(5) . ?
C3 C4 1.383(5) . ?
C1 S1 1.724(3) . ?
C2 H2A 0.9500 . ?
C9 C6 1.489(4) . ?
C9 C10 1.388(4) . ?
C9 C13 1.395(5) . ?
C6 C5 1.390(4) . ?
C6 C7 1.391(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(4) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(4) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
S1 Cu1 2.2955(9) 2_675 ?
S1 Cu1 2.6259(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 N3 C2 C3 177.5(3) . . . . ?
N2 C1 S1 Cu2 -11.0(3) . . . . ?
N2 C1 S1 Cu1 -168.9(2) . . . 2_675 ?
N2 C1 S1 Cu1 -80.9(2) . . . . ?
N3 N2 C1 N1 -5.3(5) . . . . ?
N3 N2 C1 S1 175.6(2) . . . . ?
N4 C12 C13 C9 -0.5(7) . . . . ?
N1 C1 S1 Cu2 169.9(2) . . . . ?
N1 C1 S1 Cu1 100.0(3) . . . . ?
N1 C1 S1 Cu1 12.0(3) . . . 2_675 ?
C3 C8 C7 C6 0.0(7) . . . . ?
C3 C4 C5 C6 -0.5(6) . . . . ?
C1 N2 N3 C2 -178.6(3) . . . . ?
C2 C3 C8 C7 178.1(4) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C9 C6 C5 C4 179.2(3) . . . . ?
C9 C6 C7 C8 -179.0(4) . . . . ?
C9 C10 C11 N4 -0.8(6) . . . . ?
C6 C9 C10 C11 178.9(3) . . . . ?
C6 C9 C13 C12 -178.3(4) . . . . ?
C10 C9 C6 C5 -175.3(3) . . . . ?
C10 C9 C6 C7 4.0(5) . . . . ?
C10 C9 C13 C12 1.2(6) . . . . ?
C11 N4 C12 C13 -0.8(6) . . . . ?
C8 C3 C2 N3 -177.1(3) . . . . ?
C8 C3 C4 C5 0.8(6) . . . . ?
C12 N4 C11 C10 1.5(5) . . . . ?
C4 C3 C2 N3 1.6(5) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C13 C9 C6 C5 4.1(5) . . . . ?
C13 C9 C6 C7 -176.6(4) . . . . ?
C13 C9 C10 C11 -0.6(5) . . . . ?
C7 C6 C5 C4 0.0(6) . . . . ?
Cu1 N4 C11 C10 -172.2(3) 2_666 . . . ?
Cu1 N4 C12 C13 172.7(3) 2_666 . . . ?
