Carborane-based heteromolecular extended networks driven by directional C–Te•••N chalcogen bonding interactions
Beau, Maxime; Jeannin, olivier; Fourmigué, Marc; Aubert, Emmanuel; Espinosa, Enrique; Lee, Sunhee; Han, Won-Sik; Jeon, Ie-Rang; Chemical Communications  (2023) –; doi:10.1039/D3CC04338J

data_7132212
_publ_section_title
;
 Carborane-based heteromolecular extended networks driven by directional
 C--Te&#x2022;&#x2022;&#x2022;N chalcogen bonding interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04338J
_journal_year                    2023
_chemical_formula_moiety         'C14 H17 N4, C4 H16 B9 Se2'
_chemical_formula_sum            'C18 H33 B9 N4 Se2'
_chemical_formula_weight         560.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2023-05-23T09:14:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.699(2)
_cell_angle_beta                 107.0700(10)
_cell_angle_gamma                110.8780(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4316(4)
_cell_length_b                   11.7393(6)
_cell_length_c                   13.1695(7)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.3
_cell_measurement_wavelength     0.71073
_cell_volume                     1287.58(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      -0.088723
_diffrn_orient_matrix_UB_12      -0.078823
_diffrn_orient_matrix_UB_13      -0.040826
_diffrn_orient_matrix_UB_21      0.024101
_diffrn_orient_matrix_UB_22      -0.04216
_diffrn_orient_matrix_UB_23      0.064026
_diffrn_orient_matrix_UB_31      -0.077148
_diffrn_orient_matrix_UB_32      0.022665
_diffrn_orient_matrix_UB_33      0.026253
_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  0.0284
_diffrn_reflns_av_unetI/netI     0.022
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         2.444
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.887
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0384P)^2^+1.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0
_reflns_number_gt                4668
_reflns_number_total             5899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc04338j2.cif
_cod_data_source_block           shelx
_cod_database_code               7132212
_shelx_res_checksum              53975
_shelx_hkl_checksum              72768