A family of CuI-based 1D polymers showing colorful short-lived TADF and phosphorescence induced by photo- and X-ray irradiation
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; Dalton Transactions  (2023) –; doi:10.1039/D3DT00035D

data_7712263
_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         'C20 H30 Cu3 I3 N2 S2'
_chemical_formula_sum            'C20 H30 Cu3 I3 N2 S2'
_chemical_formula_weight         933.90
_chemical_name_systematic
;
 complex of copper(I) iodide with 6-methyl-2-butylthiopyridine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-14 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6879(5)
_cell_length_b                   10.7084(6)
_cell_length_c                   13.9460(7)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.33
_cell_volume                     1409.85(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30118
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.028
_diffrn_reflns_theta_min         2.421
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.686
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.5114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.5764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3612
_reflns_number_total             4126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00035d2.cif
_cod_data_source_block           c54
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7712263
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.163
_shelx_estimated_absorpt_t_max   0.483
_shelx_res_checksum              21185