I<i>t</i>Oct (I<i>t</i>Octyl) - pushing the limits of I<i>t</i>Bu: highly hindered electron-rich N-aliphatic N-heterocyclic carbenes.
Rahman, Md Mahbubur; Meng, Guangrong; Bisz, Elwira; Dziuk, Błażej; Lalancette, Roger; Szostak, Roman; Szostak, Michal; Chemical science 14 (2023) 5141–5147; doi:10.1039/d3sc01006f

data_1568897
_publ_section_title
;
 I<i>t</i>Oct (I<i>t</i>Octyl) - pushing the limits of I<i>t</i>Bu: highly
 hindered electron-rich N-aliphatic N-heterocyclic carbenes.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              5141
_journal_page_last               5147
_journal_paper_doi               10.1039/d3sc01006f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C19 H36 Au Cl N2'
_chemical_formula_sum            'C19 H36 Au Cl N2'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.446(3)
_cell_angle_gamma                90
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_cell_length_b                   13.5209(17)
_cell_length_c                   13.0674(17)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.54
_cell_measurement_theta_min      3.39
_cell_volume                     2210.7(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24461
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.583
_diffrn_reflns_theta_max         66.583
_diffrn_reflns_theta_min         4.711
_exptl_absorpt_coefficient_mu    13.610
_exptl_absorpt_correction_T_max  0.267
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.000201(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0124P)^2^+4.6159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3864
_reflns_number_total             3890
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01006f2.cif
_cod_data_source_block           181019RAL_RAHMAN_MR_01_009_100K_0m_a
_cod_depositor_comments
'Adding full bibliography for 1568897--1568901.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568897
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.145
_shelx_res_checksum              51224
_shelx_hkl_checksum              85345