Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic silane.
Tran, Phuong M.; Wang, Yuzhong; Lahm, Mitchell E.; Wei, Pingrong; Schaefer, 3rd, Henry F; Robinson, Gregory H.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 6178–6183; doi:10.1039/d3dt03843b

data_7715506
_publ_section_title
;
 Unusual nucleophilic reactivity of a dithiolene-based N-heterocyclic
 silane.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6178
_journal_page_last               6183
_journal_paper_doi               10.1039/d3dt03843b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C27 H34 B2 Br4 N2 S3'
_chemical_formula_weight         824.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-12 deposited with the CCDC.	2024-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3185(13)
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_cell_length_c                   18.5961(13)
_cell_measurement_reflns_used    9762
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_cell_volume                     3295.4(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.652
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    5.096
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.140
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_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+4.5247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5784
_reflns_number_total             7863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03843b2.cif
_cod_data_source_block           j1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7715503--7715508.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715506
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.320
_shelx_estimated_absorpt_t_max   0.536
_shelx_res_checksum              64389