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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/7/71/22/7712264.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_7712264
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         'C8 H11 Cu2 I2 N O S'
_chemical_formula_sum            'C8 H11 Cu2 I2 N O S'
_chemical_formula_weight         550.12
_chemical_name_systematic
;
 Complex of Cu(I) iodide with 3-methoxy-6-methyl-2-(methylthio)pyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 102.2260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6275(3)
_cell_length_b                   16.1635(4)
_cell_length_c                   8.2621(2)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.33
_cell_volume                     1387.06(6)
_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 0.999
_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  0.0340
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.331
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0145P)²+3.3522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2824
_reflns_number_total             3182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00035d2.cif
_cod_data_source_block           c15
_cod_original_cell_volume        1387.05(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712264
_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   0.064
_shelx_estimated_absorpt_t_max   0.515
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.01104(2) 0.31373(2) 0.67649(4) 0.04578(8) Uani 1 1 d . . . . .
I2 I 0.36965(2) 0.23365(2) 0.53463(3) 0.03391(7) Uani 1 1 d . . . . .
Cu1 Cu 0.21084(5) 0.21733(3) 0.75755(5) 0.03750(11) Uani 1 1 d . . . . .
Cu2 Cu 0.20495(5) 0.35029(3) 0.56173(6) 0.03971(11) Uani 1 1 d . . . . .
S1 S 0.15361(10) 0.41900(5) 0.19557(11) 0.0389(2) Uani 1 1 d . . . . .
O1 O 0.2553(3) 0.58199(16) 0.1364(3) 0.0483(7) Uani 1 1 d . . . . .
N1 N 0.2666(3) 0.46191(16) 0.5063(3) 0.0317(6) Uani 1 1 d . . . . .
C1 C 0.3362(4) 0.5107(2) 0.6249(5) 0.0407(8) Uani 1 1 d . . . . .
C2 C 0.3825(5) 0.5856(3) 0.5823(6) 0.0544(11) Uani 1 1 d . . . . .
H1 H 0.431536 0.618531 0.664330 0.065 Uiso 1 1 calc R U . . .
C3 C 0.3577(4) 0.6122(2) 0.4215(6) 0.0522(11) Uani 1 1 d . . . . .
H2 H 0.388412 0.663128 0.394429 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2862(3) 0.5624(2) 0.2998(4) 0.0353(7) Uani 1 1 d . . . . .
C5 C 0.2885(5) 0.6627(3) 0.0897(6) 0.0601(12) Uani 1 1 d . . . . .
H3 H 0.243059 0.703328 0.139933 0.090 Uiso 1 1 calc R U . . .
H4 H 0.265124 0.668075 -0.028632 0.090 Uiso 1 1 calc R U . . .
H5 H 0.379489 0.671007 0.126212 0.090 Uiso 1 1 calc R U . . .
C6 C 0.2426(3) 0.48657(19) 0.3471(4) 0.0291(7) Uani 1 1 d . . . . .
C7 C -0.0086(4) 0.4393(3) 0.2189(7) 0.0641(14) Uani 1 1 d . . . . .
H8 H -0.018037 0.421377 0.326463 0.096 Uiso 1 1 calc R U . . .
H7 H -0.068298 0.409868 0.135281 0.096 Uiso 1 1 calc R U . . .
H6 H -0.025683 0.497607 0.207464 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3617(5) 0.4791(3) 0.7996(5) 0.0605(13) Uani 1 1 d . . . . .
H9 H 0.281327 0.469030 0.831600 0.091 Uiso 1 1 calc R U . . .
H10 H 0.410058 0.519586 0.872239 0.091 Uiso 1 1 calc R U . . .
H11 H 0.409931 0.428574 0.806628 0.091 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'
O O 0.0106 0.0060 '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
Cu2 I1 Cu1 63.183(16) . . ?
Cu2 I2 Cu1 62.922(15) . 4_565 ?
Cu2 I2 Cu1 59.798(14) . . ?
Cu1 I2 Cu1 103.674(18) 4_565 . ?
S1 Cu1 I1 110.55(3) 4_566 . ?
S1 Cu1 I2 124.26(3) 4_566 4_566 ?
I1 Cu1 I2 112.156(18) . 4_566 ?
S1 Cu1 Cu2 131.13(3) 4_566 . ?
I1 Cu1 Cu2 56.771(15) . . ?
I2 Cu1 Cu2 102.115(19) 4_566 . ?
S1 Cu1 Cu2 76.61(3) 4_566 4_566 ?
I1 Cu1 Cu2 107.30(2) . 4_566 ?
I2 Cu1 Cu2 57.707(14) 4_566 4_566 ?
Cu2 Cu1 Cu2 150.03(2) . 4_566 ?
S1 Cu1 I2 96.46(3) 4_566 . ?
I1 Cu1 I2 110.575(17) . . ?
I2 Cu1 I2 100.341(18) 4_566 . ?
Cu2 Cu1 I2 57.368(15) . . ?
Cu2 Cu1 I2 141.44(2) 4_566 . ?
N1 Cu2 I1 129.13(9) . . ?
N1 Cu2 I2 111.85(9) . . ?
I1 Cu2 I2 118.682(18) . . ?
N1 Cu2 Cu1 153.06(8) . . ?
I1 Cu2 Cu1 60.046(15) . . ?
I2 Cu2 Cu1 62.834(15) . . ?
N1 Cu2 Cu1 94.41(8) . 4_565 ?
I1 Cu2 Cu1 115.45(2) . 4_565 ?
I2 Cu2 Cu1 59.370(15) . 4_565 ?
Cu1 Cu2 Cu1 103.319(15) . 4_565 ?
C6 S1 C7 101.01(19) . . ?
C6 S1 Cu1 110.72(11) . 4_565 ?
C7 S1 Cu1 111.23(16) . 4_565 ?
C4 O1 C5 117.5(3) . . ?
C6 N1 C1 119.8(3) . . ?
C6 N1 Cu2 119.1(2) . . ?
C1 N1 Cu2 121.0(2) . . ?
N1 C1 C2 119.8(4) . . ?
N1 C1 C8 117.3(3) . . ?
C2 C1 C8 122.9(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 H1 119.4 . . ?
C1 C2 H1 119.4 . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 H2 120.5 . . ?
C4 C3 H2 120.5 . . ?
O1 C4 C3 124.5(3) . . ?
O1 C4 C6 117.3(3) . . ?
C3 C4 C6 118.1(3) . . ?
O1 C5 H3 109.5 . . ?
O1 C5 H4 109.5 . . ?
H3 C5 H4 109.5 . . ?
O1 C5 H5 109.5 . . ?
H3 C5 H5 109.5 . . ?
H4 C5 H5 109.5 . . ?
N1 C6 C4 121.9(3) . . ?
N1 C6 S1 118.0(2) . . ?
C4 C6 S1 120.1(3) . . ?
S1 C7 H8 109.5 . . ?
S1 C7 H7 109.5 . . ?
H8 C7 H7 109.5 . . ?
S1 C7 H6 109.5 . . ?
H8 C7 H6 109.5 . . ?
H7 C7 H6 109.5 . . ?
C1 C8 H9 109.5 . . ?
C1 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C1 C8 H11 109.5 . . ?
H9 C8 H11 109.5 . . ?
H10 C8 H11 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 Cu2 2.5145(5) . ?
I1 Cu1 2.6045(5) . ?
I2 Cu2 2.6141(5) . ?
I2 Cu1 2.6609(5) 4_565 ?
I2 Cu1 2.7617(5) . ?
Cu1 S1 2.3142(10) 4_566 ?
Cu1 Cu2 2.6827(6) . ?
Cu1 Cu2 2.7534(6) 4_566 ?
Cu2 N1 2.005(3) . ?
S1 C6 1.776(3) . ?
S1 C7 1.805(5) . ?
O1 C4 1.358(4) . ?
O1 C5 1.425(5) . ?
N1 C6 1.346(4) . ?
N1 C1 1.350(4) . ?
C1 C2 1.380(6) . ?
C1 C8 1.501(5) . ?
C2 C3 1.368(6) . ?
C2 H1 0.9300 . ?
C3 C4 1.384(5) . ?
C3 H2 0.9300 . ?
C4 C6 1.395(4) . ?
C5 H3 0.9600 . ?
C5 H4 0.9600 . ?
C5 H5 0.9600 . ?
C7 H8 0.9600 . ?
C7 H7 0.9600 . ?
C7 H6 0.9600 . ?
C8 H9 0.9600 . ?
C8 H10 0.9600 . ?
C8 H11 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
C6 N1 C1 C2 -0.1(6) . . . . ?
Cu2 N1 C1 C2 177.0(3) . . . . ?
C6 N1 C1 C8 -178.9(4) . . . . ?
Cu2 N1 C1 C8 -1.9(5) . . . . ?
N1 C1 C2 C3 1.0(7) . . . . ?
C8 C1 C2 C3 179.8(5) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C5 O1 C4 C3 -6.2(6) . . . . ?
C5 O1 C4 C6 173.9(4) . . . . ?
C2 C3 C4 O1 180.0(4) . . . . ?
C2 C3 C4 C6 -0.1(6) . . . . ?
C1 N1 C6 C4 -0.9(5) . . . . ?
Cu2 N1 C6 C4 -178.1(3) . . . . ?
C1 N1 C6 S1 178.7(3) . . . . ?
Cu2 N1 C6 S1 1.5(4) . . . . ?
O1 C4 C6 N1 -179.1(3) . . . . ?
C3 C4 C6 N1 1.0(6) . . . . ?
O1 C4 C6 S1 1.3(5) . . . . ?
C3 C4 C6 S1 -178.6(3) . . . . ?
C7 S1 C6 N1 79.9(3) . . . . ?
Cu1 S1 C6 N1 -38.0(3) 4_565 . . . ?
C7 S1 C6 C4 -100.5(3) . . . . ?
Cu1 S1 C6 C4 141.6(3) 4_565 . . . ?
