A Stable Anionic N-Heterocyclic Carbene and Its Zwitterionic Complexes
Vincent César; Noël Lugan; Guy Lavigne; Journal of the American Chemical Society 130 (2008) 11286–11287; doi:10.1021/ja804296t

data_4108251
_publ_contact_author             'Lugan, N.'
_publ_contact_author_email       lugan@lcc-toulouse.fr
_publ_section_title
;
 A Stable Anionic N-Heterocyclic Carbene and Its Zwitterionic Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11286
_journal_page_last               11287
_journal_paper_doi               10.1021/ja804296t
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C93 H123 Li3 N6 O12, 2 (C4 H8 O) '
_chemical_formula_sum            'C101 H139 Li3 N6 O14'
_chemical_formula_weight         1682
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-02-11T18:30:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 97.401(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.493(5)
_cell_length_b                   21.431(5)
_cell_length_c                   26.960(5)
_cell_measurement_reflns_used    190201
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      1.22
_cell_measurement_wavelength     0.71073
_cell_volume                     10023(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            190201
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1085
_refine_ls_number_reflns         20375
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1593P)^2^+3.6601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3275
_reflns_number_gt                8659
_reflns_number_total             20375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja804296t-file005.cif
_cod_data_source_block           2a-Li
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4108251