Bis(2,1,3-benzotelluradiazolidyl)2,1,3-benzotelluradiazole: a pair of radical anions coupled by TeN chalcogen bonding.
Puskarevsky, Nikolay A.; Smolentsev, Anton I.; Dmitriev, Alexey A.; Vargas-Baca, Ignacio; Gritsan, Nina P.; Beckmann, Jens; Zibarev, Andrey V.; Chemical communications (Cambridge, England) 56 (2020) 1113–1116; doi:10.1039/c9cc08110k

data_7125664
_publ_section_title
;
 Bis(2,1,3-benzotelluradiazolidyl)2,1,3-benzotelluradiazole: a pair of
 radical anions coupled by TeN chalcogen bonding.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1113
_journal_page_last               1116
_journal_paper_doi               10.1039/c9cc08110k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C50 H76 K2 N6 O14 Te3'
_chemical_formula_sum            'C50 H76 K2 N6 O14 Te3'
_chemical_formula_weight         1446.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-09 deposited with the CCDC.	2019-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.4967(8)
_cell_length_b                   14.9469(5)
_cell_length_c                   32.9263(9)
_cell_measurement_reflns_used    9601
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.73
_cell_volume                     12003.5(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44269
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         1.670
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.651
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.314
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         13398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0365
_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/[\s^2^(Fo^2^)+(0.0266P)^2^+9.5252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10058
_reflns_number_total             13398
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc08110k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7125664.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125664
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              77129