Synthesis and structure of arylselenium(ii) and aryltellurium(ii) cations based on rigid 5-tert-butyl-1,3-bis-(N-pentylbenzimidazol-2'-yl)benzenes.
Rani, Varsha; Boda, Manjusha; Raju, Saravanan; Naresh Patwari, G.; Singh, Harkesh B.; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9114–9127; doi:10.1039/c8dt01148f

data_7046615
_publ_section_title
;
 Synthesis and structure of arylselenium(ii) and aryltellurium(ii) cations
 based on rigid 5-tert-butyl-1,3-bis-(N-pentylbenzimidazol-2'-yl)benzenes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9114
_journal_page_last               9127
_journal_paper_doi               10.1039/c8dt01148f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C34 H41 N4 Te, 0.882(Br), 0.118(Cl)'
_chemical_formula_sum            'C34 H41 Br0.88 Cl0.12 N4 Te'
_chemical_formula_weight         707.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.4420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4748(3)
_cell_length_b                   18.8236(6)
_cell_length_c                   19.9172(6)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.125
_cell_measurement_theta_min      2.567
_cell_volume                     3114.17(18)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus et al. 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_min         2.350
_exptl_absorpt_coefficient_mu    2.127
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
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_exptl_crystal_F_000             1432
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_exptl_crystal_size_min          0.160
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_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         11632
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+4.7081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9209
_reflns_number_total             11632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01148f2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7046607--7046616.cif.'
_cod_database_code               7046615
_shelxl_version_number           2014-1
_shelx_res_checksum              86755