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_7046614
_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 H42 N4'
_chemical_formula_sum            'C34 H42 N4'
_chemical_formula_weight         506.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                75.601(4)
_cell_angle_beta                 76.154(3)
_cell_angle_gamma                89.915(3)
_cell_formula_units_Z            4
_cell_length_a                   11.6647(7)
_cell_length_b                   16.1563(9)
_cell_length_c                   16.5266(10)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.844
_cell_measurement_theta_min      2.829
_cell_volume                     2923.5(3)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'Superflip (Palatinus et al. 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19937
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.124
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_min         1.304
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9832
_refine_ls_number_restraints     220
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1843P)^2^+5.0650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3022
_refine_ls_wR_factor_ref         0.3221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7186
_reflns_number_total             9832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01148f2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7046607--7046616.cif.'
_cod_database_code               7046614
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12742