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_7705044
_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            'C61 H71 B F15 Li N2 O4 Te'
_chemical_formula_weight         1326.54
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
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_audit_update_record
;
2020-07-01 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                100.740(2)
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_cell_angle_gamma                92.730(2)
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_cell_length_c                   16.9900(4)
_cell_measurement_reflns_used    71549
_cell_measurement_temperature    100(2)
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_cell_volume                     3094.17(15)
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'OLEX2 v1.2 (O. V. Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (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            yellow
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.695
_refine_diff_density_min         -0.990
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.00034(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         12929
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0723P)^2^+3.3585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12721
_reflns_number_total             12929
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02392b3.cif
_cod_data_source_block           ph34ph
_cod_depositor_comments
'Adding full bibliography for 7705040--7705050.cif.'
_cod_database_code               7705044
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.257
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_shelx_res_checksum              25192