Supramolecular rectangles through directional chalcogen bonding.
Dhaka, Arun; Jeannin, Olivier; Aubert, Emmanuel; Espinosa, Enrique; Fourmigué, Marc; Chemical communications (Cambridge, England) 57 (2021) 4560–4563; doi:10.1039/d1cc00789k

data_7128117
_publ_section_title
;
 Supramolecular rectangles through directional chalcogen bonding.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4560
_journal_page_last               4563
_journal_paper_doi               10.1039/d1cc00789k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C20 H14 Te2, C10 H8 N4'
_chemical_formula_sum            'C30 H22 N4 Te2'
_chemical_formula_weight         693.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2020-11-04T15:14:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.480(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8282(19)
_cell_length_b                   24.258(4)
_cell_length_c                   11.763(2)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.68
_cell_measurement_wavelength     0.71073
_cell_volume                     2789.3(8)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.084809
_diffrn_orient_matrix_UB_12      0.015025
_diffrn_orient_matrix_UB_13      0.002472
_diffrn_orient_matrix_UB_21      -0.04536
_diffrn_orient_matrix_UB_22      0.001394
_diffrn_orient_matrix_UB_23      -0.094105
_diffrn_orient_matrix_UB_31      -0.034864
_diffrn_orient_matrix_UB_32      -0.038363
_diffrn_orient_matrix_UB_33      -0.002452
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6342
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.24
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+22.4957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1725
_reflns_Friedel_coverage         0
_reflns_number_gt                4997
_reflns_number_total             6342
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc00789k2.cif
_cod_data_source_block           BTMEA-azopy
_cod_depositor_comments
'Adding full bibliography for 7128116--7128119.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128117
_shelx_res_checksum              31450