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#$Date: 2023-02-03 01:53:32 +0200 (Fri, 03 Feb 2023) $
#$Revision: 280774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712267.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_7712267
loop_
_publ_author_name
'Artem'ev, Alexander'
'Doronina, Evgeniya Pavlovna'
'Rakhmanova, Marianna I.'
'Hei, Xiuze'
'Stass, Dmitri V.'
'Tarasova, Olga'
'Bagryanskaya, Irina Yu.'
'Samsonenko, Denis G.'
'Novikov, Alexander S.'
'Nedolya, Nina'
'Li, Jing'
_publ_section_title
;
 A family of CuI-based 1D polymers showing colorful short-lived TADF and
 phosphorescence induced by photo- and X-ray irradiation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00035D
_journal_year                    2023
_chemical_formula_moiety         'C26 H26 Cu2 I2 N2 S2'
_chemical_formula_sum            'C26 H26 Cu2 I2 N2 S2'
_chemical_formula_weight         811.49
_chemical_name_systematic
;
 Complex of Cu(I) iodide with 2-methyl-6-(benzylthio)pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-11 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.018(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5255(9)
_cell_length_b                   10.2674(7)
_cell_length_c                   12.1602(9)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.30
_cell_volume                     1428.22(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.929
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.290
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.814
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.1725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.400
_refine_diff_density_max         1.938
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0518P)²+8.5931P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2879
_reflns_number_total             3976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00035d2.cif
_cod_data_source_block           c53
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712267
_shelx_shelxl_version_number     2018/3
_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_min   0.150
_shelx_estimated_absorpt_t_max   0.311
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 -0.03484(4) 0.56655(4) 0.82746(4) 0.05528(16) Uani 1 1 d . . . . .
Cu1 Cu 0.02451(6) 0.38109(7) 0.96511(7) 0.0482(2) Uani 1 1 d . . . . .
S1 S 0.26131(15) 0.24100(17) 0.99140(18) 0.0620(5) Uani 1 1 d . . . . .
N1 N 0.0446(4) 0.1972(5) 0.9142(4) 0.0446(11) Uani 1 1 d . . . . .
C1 C -0.0481(6) 0.1278(7) 0.8691(6) 0.0561(16) Uani 1 1 d . . . . .
C2 C -0.0350(7) -0.0021(8) 0.8395(6) 0.067(2) Uani 1 1 d . . . . .
H10 H -0.099390 -0.049059 0.807362 0.080 Uiso 1 1 calc R U . . .
C3 C 0.0715(8) -0.0603(7) 0.8573(7) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.079802 -0.147383 0.838589 0.084 Uiso 1 1 calc R U . . .
C4 C 0.1663(7) 0.0093(7) 0.9028(7) 0.0625(18) Uani 1 1 d . . . . .
H8 H 0.239901 -0.028965 0.914831 0.075 Uiso 1 1 calc R U . . .
C5 C 0.1504(5) 0.1385(6) 0.9305(5) 0.0456(13) Uani 1 1 d . . . . .
C6 C 0.3926(7) 0.1471(7) 0.9781(8) 0.067(2) Uani 1 1 d . . . . .
H6 H 0.395184 0.070446 1.024928 0.081 Uiso 1 1 calc R U . . .
H7 H 0.393052 0.119051 0.901956 0.081 Uiso 1 1 calc R U . . .
C7 C 0.4966(6) 0.2327(7) 1.0127(5) 0.0504(14) Uani 1 1 d . . . . .
C8 C 0.5614(8) 0.2193(8) 1.1152(6) 0.069(2) Uani 1 1 d . . . . .
H5 H 0.540721 0.157410 1.165237 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6599(8) 0.3009(11) 1.1435(8) 0.084(3) Uani 1 1 d . . . . .
H4 H 0.705387 0.292473 1.211743 0.101 Uiso 1 1 calc R U . . .
C10 C 0.6863(8) 0.3907(10) 1.0699(9) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.749727 0.445692 1.088829 0.101 Uiso 1 1 calc R U . . .
C11 C 0.6236(8) 0.4031(10) 0.9702(9) 0.086(3) Uani 1 1 d . . . . .
H2 H 0.644411 0.465227 0.920535 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5302(7) 0.3255(9) 0.9419(7) 0.069(2) Uani 1 1 d . . . . .
H1 H 0.487476 0.335169 0.872427 0.083 Uiso 1 1 calc R U . . .
C13 C -0.1627(7) 0.1961(9) 0.8529(8) 0.077(2) Uani 1 1 d . . . . .
H11 H -0.166177 0.251073 0.788648 0.115 Uiso 1 1 calc R U . . .
H12 H -0.171298 0.248325 0.916862 0.115 Uiso 1 1 calc R U . . .
H13 H -0.224636 0.133138 0.842543 0.115 Uiso 1 1 calc R U . . .
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'
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'
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'
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 Cu1 62.54(3) 3_567 . ?
N1 Cu1 I1 120.42(15) . 3_567 ?
N1 Cu1 I1 121.77(15) . . ?
I1 Cu1 I1 117.46(3) 3_567 . ?
N1 Cu1 Cu1 174.21(15) . 3_567 ?
I1 Cu1 Cu1 58.81(3) 3_567 3_567 ?
I1 Cu1 Cu1 58.64(3) . 3_567 ?
C5 S1 C6 102.5(3) . . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Cu1 120.6(5) . . ?
C5 N1 Cu1 120.6(4) . . ?
N1 C1 C2 120.5(7) . . ?
N1 C1 C13 116.9(6) . . ?
C2 C1 C13 122.6(7) . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H10 119.9 . . ?
C1 C2 H10 119.9 . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 H9 120.1 . . ?
C4 C3 H9 120.1 . . ?
C3 C4 C5 118.5(7) . . ?
C3 C4 H8 120.8 . . ?
C5 C4 H8 120.8 . . ?
N1 C5 C4 122.3(6) . . ?
N1 C5 S1 113.1(4) . . ?
C4 C5 S1 124.5(5) . . ?
C7 C6 S1 108.0(5) . . ?
C7 C6 H6 110.1 . . ?
S1 C6 H6 110.1 . . ?
C7 C6 H7 110.1 . . ?
S1 C6 H7 110.1 . . ?
H6 C6 H7 108.4 . . ?
C12 C7 C8 118.3(7) . . ?
C12 C7 C6 120.5(7) . . ?
C8 C7 C6 121.3(7) . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H5 120.4 . . ?
C9 C8 H5 120.4 . . ?
C10 C9 C8 118.9(8) . . ?
C10 C9 H4 120.6 . . ?
C8 C9 H4 120.6 . . ?
C11 C10 C9 121.7(9) . . ?
C11 C10 H3 119.1 . . ?
C9 C10 H3 119.1 . . ?
C10 C11 C12 120.0(10) . . ?
C10 C11 H2 120.0 . . ?
C12 C11 H2 120.0 . . ?
C11 C12 C7 121.9(8) . . ?
C11 C12 H1 119.1 . . ?
C7 C12 H1 119.1 . . ?
C1 C13 H11 109.5 . . ?
C1 C13 H12 109.5 . . ?
H11 C13 H12 109.5 . . ?
C1 C13 H13 109.5 . . ?
H11 C13 H13 109.5 . . ?
H12 C13 H13 109.5 . . ?
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 Cu1 2.5675(9) 3_567 ?
I1 Cu1 2.5721(9) . ?
Cu1 N1 2.009(5) . ?
Cu1 Cu1 2.6680(15) 3_567 ?
S1 C5 1.749(6) . ?
S1 C6 1.818(7) . ?
N1 C1 1.344(8) . ?
N1 C5 1.352(8) . ?
C1 C2 1.394(11) . ?
C1 C13 1.488(11) . ?
C2 C3 1.359(12) . ?
C2 H10 0.9300 . ?
C3 C4 1.365(11) . ?
C3 H9 0.9300 . ?
C4 C5 1.386(9) . ?
C4 H8 0.9300 . ?
C6 C7 1.504(10) . ?
C6 H6 0.9700 . ?
C6 H7 0.9700 . ?
C7 C12 1.371(10) . ?
C7 C8 1.380(11) . ?
C8 C9 1.419(13) . ?
C8 H5 0.9300 . ?
C9 C10 1.345(14) . ?
C9 H4 0.9300 . ?
C10 C11 1.339(14) . ?
C10 H3 0.9300 . ?
C11 C12 1.350(12) . ?
C11 H2 0.9300 . ?
C12 H1 0.9300 . ?
C13 H11 0.9600 . ?
C13 H12 0.9600 . ?
C13 H13 0.9600 . ?
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
C5 N1 C1 C2 -0.3(9) . . . . ?
Cu1 N1 C1 C2 -176.4(5) . . . . ?
C5 N1 C1 C13 179.9(6) . . . . ?
Cu1 N1 C1 C13 3.7(9) . . . . ?
N1 C1 C2 C3 0.9(11) . . . . ?
C13 C1 C2 C3 -179.2(8) . . . . ?
C1 C2 C3 C4 -1.1(12) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C1 N1 C5 C4 -0.2(9) . . . . ?
Cu1 N1 C5 C4 176.0(5) . . . . ?
C1 N1 C5 S1 -179.2(5) . . . . ?
Cu1 N1 C5 S1 -3.0(6) . . . . ?
C3 C4 C5 N1 0.0(11) . . . . ?
C3 C4 C5 S1 178.9(6) . . . . ?
C6 S1 C5 N1 -169.6(5) . . . . ?
C6 S1 C5 C4 11.4(7) . . . . ?
C5 S1 C6 C7 171.9(5) . . . . ?
S1 C6 C7 C12 -78.3(8) . . . . ?
S1 C6 C7 C8 102.5(7) . . . . ?
C12 C7 C8 C9 -0.2(11) . . . . ?
C6 C7 C8 C9 179.0(7) . . . . ?
C7 C8 C9 C10 1.0(12) . . . . ?
C8 C9 C10 C11 -1.4(14) . . . . ?
C9 C10 C11 C12 0.9(15) . . . . ?
C10 C11 C12 C7 0.0(15) . . . . ?
C8 C7 C12 C11 -0.3(12) . . . . ?
C6 C7 C12 C11 -179.5(8) . . . . ?
