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_4087073
_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         'C32 H44 Cl N3 Rh, C F3 O3 S'
_chemical_formula_sum            'C33 H44 Cl F3 N3 O3 Rh S'
_chemical_formula_weight         758.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-06-29T09:44:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.329(2)
_cell_angle_beta                 97.6090(10)
_cell_angle_gamma                113.8770(10)
_cell_formula_units_Z            4
_cell_length_a                   14.0247(5)
_cell_length_b                   16.3921(8)
_cell_length_c                   18.3440(9)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.29
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     3793.2(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61293
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.492
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS, Sheldrick, Bruker, 2000'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         15444
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0094P)^2^+16.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0
_reflns_number_gt                13523
_reflns_number_total             15444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00017_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4087072--4087075.cif.'
_cod_database_code               4087073
_shelx_res_checksum              32548
_shelx_hkl_checksum              43739
_shelx_fab_checksum              32075