A Cationic N-Heterocyclic Carbene Containing an Ammonium Moiety
Ruamps, Mirko; Lugan, Noël; César, Vincent; Organometallics 36 (2017) 1049–; doi:10.1021/acs.organomet.7b00017

data_4087072
_publ_section_title
;
 A Cationic N-Heterocyclic Carbene Containing an Ammonium Moiety
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1049
_journal_paper_doi               10.1021/acs.organomet.7b00017
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C24 H33 N3, 2(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C28 H36 F6 N4 O6 S2'
_chemical_formula_weight         702.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-29T09:58:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6212(4)
_cell_length_b                   13.6394(5)
_cell_length_c                   20.6096(7)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      3.15
_cell_measurement_wavelength     0.71073
_cell_volume                     3231.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0083
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            90691
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+2.8720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0
_reflns_number_gt                6266
_reflns_number_total             6591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00017_si_002.cif
_cod_data_source_block           2H
_cod_depositor_comments
'Adding full bibliography for 4087072--4087075.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4087072
_shelx_res_checksum              87418
_shelx_hkl_checksum              82470