Boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active ligand: synthesis and characterization of a lithium BNC-aurate complex
Kimura, Yoshitaka; Lugo-Fuentes, Leonardo I.; Saito, Souta; Jimenez-Halla, Jose Oscar Carlos; Barroso-Flores, Joaquín; Yamamoto, Yohsuke; Nakamoto, Masaaki; Shang, Rong; Dalton Transactions  (2022) –; doi:10.1039/D2DT01083F

data_7710082
_publ_section_title
;
 Boron, nitrogen-containing heterocyclic carbene (BNC) as a redox active
 ligand: synthesis and characterization of a lithium BNC-aurate complex
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01083F
_journal_year                    2022
_chemical_formula_sum            'C26.5 H51 Au B2 F3 N2 O3 P S'
_chemical_formula_weight         784.31
_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   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2021-09-14 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                83.771(14)
_cell_angle_beta                 81.751(5)
_cell_angle_gamma                72.088(15)
_cell_formula_units_Z            2
_cell_length_a                   10.469(7)
_cell_length_b                   11.938(8)
_cell_length_c                   14.578(10)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.30
_cell_volume                     1712(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20414
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.033
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    4.450
_exptl_absorpt_correction_T_max  0.488
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.188
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0219
_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^)+(0.0254P)^2^+0.6650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7336
_reflns_number_total             8110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01083f2.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C26.50 H51 Au B2 F3 N2 O3 P S'
_cod_database_code               7710082
_shelx_estimated_absorpt_t_min   0.358
_shelx_estimated_absorpt_t_max   0.488
_shelxl_version_number           2014/5
_shelx_res_checksum              61137