Sulfur, mercury, and boron adducts of sydnone imine derived anionic N-heterocyclic carbenes
Freese, Tyll; Namyslo, Jan C.; Nieger, Martin; Schmidt, Andreas; RSC Advances 9 (2019) 4781–; doi:10.1039/C9RA00294D

data_7232317
_publ_section_title
;
 Sulfur, mercury, and boron adducts of sydnone imine derived anionic
 N-heterocyclic carbenes
;
_journal_issue                   9
_journal_name_full               'RSC Advances'
_journal_page_first              4781
_journal_paper_doi               10.1039/C9RA00294D
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C34 H28 B N3 O3, 0.25 (C4 H10 O)'
_chemical_formula_sum            'C35 H30.5 B N3 O3.25'
_chemical_formula_weight         555.93
_chemical_name_systematic
(5-benzamide-3-(2-methoxyphenyl)-1,2,3-oxadiazol-3-ium-4-yl)triphenylborate
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-07 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                74.625(2)
_cell_angle_beta                 88.792(2)
_cell_angle_gamma                85.859(2)
_cell_formula_units_Z            4
_cell_length_a                   11.2078(4)
_cell_length_b                   16.0505(6)
_cell_length_c                   16.8226(7)
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.1
_cell_measurement_theta_min      2.8
_cell_volume                     2910.3(2)
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_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_publication_material  publCIF
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
'Bruker D8 VENTURE with PhotonII CPAD detector'
_diffrn_measurement_method       'rotation in \f and \w, 1\%, shutterless'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38234
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.190
_diffrn_reflns_theta_min         2.724
_diffrn_source                   'INCOATEC microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       plates
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0600
_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^)+(0.0813P)^2^+2.2460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9893
_reflns_number_total             11373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra00294d2.cif
_cod_data_source_block           schm132_sq_compound_31a
_cod_original_formula_sum        'C35 H30.50 B N3 O3.25'
_cod_database_code               7232317
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              82815
_shelx_fab_checksum              46440
_platon_squeeze_void_probe_radius 1.20