#------------------------------------------------------------------------------
#$Date: 2023-02-03 01:53:32 +0200 (Fri, 03 Feb 2023) $
#$Revision: 280774 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/22/7712258.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_7712258
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_sum            'C6 H7 Cu2 I2 N S'
_chemical_formula_weight         506.07
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-13 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                102.595(5)
_cell_angle_beta                 94.694(6)
_cell_angle_gamma                104.937(5)
_cell_formula_units_Z            2
_cell_length_a                   7.6287(6)
_cell_length_b                   7.7189(3)
_cell_length_c                   9.7933(7)
_cell_measurement_reflns_used    3286
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      3.91
_cell_volume                     537.93(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8550
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.557
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    9.832
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.124
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0179P)²+0.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2438
_reflns_number_total             2670
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d3dt00035d2.cif
_cod_data_source_block           c-39
_cod_database_code               7712258
_shelx_shelxl_version_number     2014/7
_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   0.145
_shelx_estimated_absorpt_t_max   0.302
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
Cu1 Cu 0.56289(5) 0.47988(6) 0.12913(4) 0.01699(10) Uani 1 1 d . . . . .
Cu2 Cu 0.17105(5) 0.49743(6) 0.06646(5) 0.01658(10) Uani 1 1 d . . . . .
I1 I 0.46148(3) 0.77671(3) 0.10870(2) 0.01248(6) Uani 1 1 d . . . . .
I2 I -0.06014(3) 0.64107(3) 0.21310(2) 0.01271(6) Uani 1 1 d . . . . .
N1 N 0.4830(3) 0.3447(4) 0.2818(3) 0.0121(6) Uani 1 1 d . . . . .
C1 C 0.6075(4) 0.3579(5) 0.3921(4) 0.0158(7) Uani 1 1 d . . . . .
H1 H 0.7308 0.4271 0.3945 0.019 Uiso 1 1 calc R U . . .
C2 C 0.5656(5) 0.2761(5) 0.5020(4) 0.0174(7) Uani 1 1 d . . . . .
H2 H 0.6574 0.2884 0.5779 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3852(5) 0.1752(5) 0.4981(4) 0.0190(8) Uani 1 1 d . . . . .
H3 H 0.3513 0.1183 0.5725 0.023 Uiso 1 1 calc R U . . .
C4 C 0.2556(4) 0.1580(5) 0.3858(4) 0.0159(7) Uani 1 1 d . . . . .
H4 H 0.1320 0.0882 0.3810 0.019 Uiso 1 1 calc R U . . .
C5 C 0.3088(4) 0.2441(4) 0.2803(3) 0.0124(7) Uani 1 1 d . . . . .
S1 S 0.15541(11) 0.22029(11) 0.12670(9) 0.01334(17) Uani 1 1 d . . . . .
C6 C -0.0650(4) 0.1528(5) 0.1837(4) 0.0177(7) Uani 1 1 d . . . . .
H6A H -0.1605 0.1578 0.1126 0.027 Uiso 1 1 calc R U . . .
H6B H -0.0657 0.2376 0.2741 0.027 Uiso 1 1 calc R U . . .
H6C H -0.0888 0.0264 0.1956 0.027 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 Cu1 Cu2 59.912(17) 2_665 . ?
Cu1 Cu1 Cu2 65.260(18) 2_665 2_665 ?
Cu1 Cu1 I2 113.74(2) 2_665 1_655 ?
Cu2 Cu1 Cu2 125.172(16) 2_665 . ?
I1 Cu1 Cu1 58.459(17) 2_665 2_665 ?
I1 Cu1 Cu1 59.355(16) . 2_665 ?
I1 Cu1 Cu2 53.694(12) . . ?
I1 Cu1 Cu2 55.329(14) 2_665 2_665 ?
I1 Cu1 Cu2 94.079(16) 2_665 . ?
I1 Cu1 Cu2 98.045(16) . 2_665 ?
I1 Cu1 I1 117.813(16) . 2_665 yes
I1 Cu1 I2 99.715(16) . 1_655 yes
I1 Cu1 I2 104.283(16) 2_665 1_655 yes
I2 Cu1 Cu2 56.297(13) 1_655 2_665 ?
I2 Cu1 Cu2 152.995(19) 1_655 . ?
N1 Cu1 Cu1 141.84(8) . 2_665 ?
N1 Cu1 Cu2 88.78(7) . . ?
N1 Cu1 Cu2 139.92(8) . 2_665 ?
N1 Cu1 I1 107.50(8) . 2_665 yes
N1 Cu1 I1 120.83(8) . . yes
N1 Cu1 I2 103.97(7) . 1_655 yes
Cu1 Cu2 Cu1 54.828(16) 2_665 . ?
Cu2 Cu2 Cu1 110.11(2) 2_565 2_665 ?
Cu2 Cu2 Cu1 164.67(3) 2_565 . ?
I1 Cu2 Cu1 55.158(13) . . ?
I1 Cu2 Cu1 57.729(14) . 2_665 ?
I1 Cu2 Cu2 121.83(2) . 2_565 ?
I1 Cu2 I2 102.955(17) . . yes
I1 Cu2 I2 109.450(16) . 2_565 yes
I2 Cu2 Cu1 59.864(14) 2_565 2_665 ?
I2 Cu2 Cu1 107.742(18) 2_565 . ?
I2 Cu2 Cu1 135.751(19) . . ?
I2 Cu2 Cu1 150.500(19) . 2_665 ?
I2 Cu2 Cu2 57.762(16) 2_565 2_565 ?
I2 Cu2 Cu2 58.417(16) . 2_565 ?
I2 Cu2 I2 116.179(16) . 2_565 yes
S1 Cu2 Cu1 72.65(2) . . ?
S1 Cu2 Cu1 104.25(3) . 2_665 ?
S1 Cu2 Cu2 112.18(3) . 2_565 ?
S1 Cu2 I1 125.99(3) . . yes
S1 Cu2 I2 97.86(3) . 2_565 yes
S1 Cu2 I2 105.24(3) . . yes
Cu1 I1 Cu1 62.187(16) . 2_665 yes
Cu2 I1 Cu1 71.148(14) . . yes
Cu2 I1 Cu1 66.942(15) . 2_665 yes
Cu2 I2 Cu1 63.838(14) 2_565 1_455 yes
Cu2 I2 Cu1 118.614(16) . 1_455 yes
Cu2 I2 Cu2 63.823(16) . 2_565 yes
C1 N1 Cu1 119.3(2) . . ?
C1 N1 C5 117.1(3) . . ?
C5 N1 Cu1 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(3) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 S1 114.7(2) . . ?
C4 C5 S1 122.2(2) . . ?
C5 S1 Cu2 113.53(11) . . ?
C5 S1 C6 102.39(16) . . ?
C6 S1 Cu2 105.51(12) . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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
Cu1 Cu1 2.7412(8) 2_665 yes
Cu1 Cu2 2.9015(6) 2_665 yes
Cu1 Cu2 3.0456(6) . yes
Cu1 I1 2.6413(5) . yes
Cu1 I1 2.6663(5) 2_665 yes
Cu1 I2 2.7958(5) 1_655 yes
Cu1 N1 2.049(3) . yes
Cu2 Cu1 2.9015(6) 2_665 ?
Cu2 Cu2 2.8332(8) 2_565 yes
Cu2 I1 2.5935(5) . yes
Cu2 I2 2.6703(5) . yes
Cu2 I2 2.6894(5) 2_565 yes
Cu2 S1 2.3171(9) . yes
I1 Cu1 2.6664(5) 2_665 ?
I2 Cu1 2.7958(5) 1_455 ?
I2 Cu2 2.6894(5) 2_565 ?
N1 C1 1.347(4) . ?
N1 C5 1.352(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 S1 1.774(3) . ?
S1 C6 1.800(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
