Synthesis and structure of an arylselenenium(II) cation, [C~34~H~41~N~4~Se^+^]~2~[Hg(SeCN)~4~]^2{-^}, based on a 5-<i>tert</i>-butyl-1,3-bis(1-pentyl-1<i>H</i>-benzimidazol-2-yl)benzene scaffold
Rani, Varsha; Singh, Harkesh B.; Butcher, Ray J.; Acta Crystallographica Section E 74 (2018) 786–790; doi:10.1107/S2056989018006394

data_2242493
_publ_section_title
;
 Synthesis and structure of an arylselenenium(II) cation,
 [C~34~H~41~N~4~Se^+^]~2~[Hg(SeCN)~4~]^2{-^}, based on a
 5-<i>tert</i>-butyl-1,3-bis(1-pentyl-1<i>H</i>-benzimidazol-2-yl)benzene
 scaffold
;
_journal_coeditor_code           ZL2726
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              786
_journal_page_last               790
_journal_paper_doi               10.1107/S2056989018006394
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '(C34 H41 N4 Se)2 [Hg (C N Se)4]'
_chemical_formula_moiety         '2(C34 H41 N4 Se +), C4 Hg N4 Se4 2-'
_chemical_formula_sum            'C72 H82 Hg N12 Se6'
_chemical_formula_weight         1789.84
_chemical_name_systematic
'Bis{[5-<i>tert</i>-butyl-1,3-bis(1-pentyl-1<i>H</i>-benzimidazol-2-yl)benzene]selenium} tetrakis(selenocyanato)mercury'
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 95.591(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7788(15)
_cell_length_b                   27.276(3)
_cell_length_c                   20.180(3)
_cell_measurement_reflns_used    9623
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.823
_cell_measurement_theta_min      2.375
_cell_volume                     7000.4(15)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT, SADABS and XPREP (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46553
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         3.155
_exptl_absorpt_coefficient_mu    5.370
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.194
_refine_diff_density_max         1.967
_refine_diff_density_min         -2.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9030
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+29.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                8196
_reflns_number_total             9030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2726sup1.cif
_cod_data_source_block           I
_cod_database_code               2242493
_shelx_hkl_checksum              29705
_shelx_res_checksum              76036
_cod_database_fobs_code 2242493