Bis-selenonium Cations as Bidentate Chalcogen Bond Donors in Catalysis
He, Xinxin; Wang, Xinyan; Tse, Ying-Lung Steve; Ke, Zhihai; Yeung, Ying-Yeung; ACS Catalysis  (2021) 12632–12642; doi:10.1021/acscatal.1c03622

data_4519055
_publ_section_title
;
 Bis-selenonium Cations as Bidentate Chalcogen Bond Donors in Catalysis
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              12632
_journal_page_last               12642
_journal_paper_doi               10.1021/acscatal.1c03622
_journal_year                    2021
_chemical_formula_sum            'C28 H28 B2 F8 Se2'
_chemical_formula_weight         696.04
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90.131(9)
_cell_angle_beta                 108.339(7)
_cell_angle_gamma                103.651(8)
_cell_formula_units_Z            2
_cell_length_a                   9.699(2)
_cell_length_b                   12.175(3)
_cell_length_c                   14.816(4)
_cell_measurement_reflns_used    3676
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1608.2(7)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
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_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.970
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_point_group_measured_fraction_full 0.970
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.275
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4618
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
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_refine_diff_density_max         0.703
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0579P)^2^+1.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4957
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           hxsec40715
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_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.538
_shelx_res_checksum              56922
_shelx_hkl_checksum              46400
_shelx_fab_checksum              37004