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_7705045
_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_sum            'C65 H75 B F15 Li N2 O5 S'
_chemical_formula_weight         1299.08
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.9080(10)
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_cell_length_b                   26.7113(2)
_cell_length_c                   25.5331(3)
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_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      75.9090
_cell_measurement_theta_min      3.8450
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_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
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;
'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
;
_computing_structure_refinement
;
'SHELXL-2017/1 (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      101(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            129565
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.232
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.362
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.145
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         13234
_refine_ls_number_restraints     790
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0725P)^2^+3.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11081
_reflns_number_total             13234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph25ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705045
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              28345