Chalcogen complexes of anionic N-heterocyclic carbenes.
Ho, Luong Phong; Körner, Lukas; Bannenberg, Thomas; Tamm, Matthias; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13207–13217; doi:10.1039/d0dt02392b

data_7705047
_publ_section_title
;
 Chalcogen complexes of anionic N-heterocyclic carbenes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13207
_journal_page_last               13217
_journal_paper_doi               10.1039/d0dt02392b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C45 H36 B F15 N2 S'
_chemical_formula_sum            'C45 H36 B F15 N2 S'
_chemical_formula_weight         932.63
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                73.171(6)
_cell_angle_beta                 74.186(6)
_cell_angle_gamma                65.396(8)
_cell_formula_units_Z            2
_cell_length_a                   10.5249(6)
_cell_length_b                   12.2429(9)
_cell_length_c                   18.9300(9)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0690
_cell_measurement_theta_min      4.2950
_cell_volume                     2090.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.21a (Rigaku OD, 2018)'
_computing_publication_material
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
_computing_structure_refinement
'SHELXL-2018/3 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)'
_computing_structure_solution
'SHELXT-2014/5 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.958
_diffrn_reflns_theta_min         2.477
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.617
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.21a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.7216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6188
_reflns_number_total             8670
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph59ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_database_code               7705047
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              55318