Synthesis and crystal structure of [1,3-bis-(2,6-diiso-propyl-phen-yl)imidazol-2-yl-idene](iso-cyanato-κ<i>N</i>)gold(I).
Bakhoda, Abolghasem; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 166–168; doi:10.1107/S205698902400046X

data_2023011
_publ_section_title
;
 Synthesis and crystal structure of
 [1,3-bis-(2,6-diiso-propyl-phen-yl)imidazol-2-yl-idene](iso-cyanato-&#x3ba;<i>N</i>)gold(I).
;
_journal_coeditor_code           ZV2031
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              166
_journal_page_last               168
_journal_paper_doi               10.1107/S205698902400046X
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Au (N C O) (C27 H36 N2)]'
_chemical_formula_moiety         'C28 H36 Au N3 O'
_chemical_formula_sum            'C28 H36 Au N3 O'
_chemical_formula_weight         627.56
_chemical_name_systematic
;
[1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene](isocyanato-\k<i>N</i>)gold(I)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3941(7)
_cell_length_b                   11.1540(7)
_cell_length_c                   23.3489(15)
_cell_measurement_reflns_used    9267
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.62
_cell_volume                     2707.0(3)
_computing_cell_refinement
;
SAINT V8.37A (Bruker, 2016)
;
_computing_data_collection
;
APEX3 V2016.5-0 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.37A, XPREP v2014/2 (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>ShelXle</i> v932 (H\"ubschle et al., 2011)
;
_computing_publication_material
;
<i>XCIF</i> V2014-2 (Bruker, 2016)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest/Photon 100'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76237
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.525
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.458
_exptl_absorpt_correction_T_max  0.71036
_exptl_absorpt_correction_T_min  0.51226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.313
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2845 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al</i>., 2013)
;
_refine_ls_abs_structure_Flack   0.007(2)
_refine_ls_extinction_coef       0.00303(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0131
_refine_ls_R_factor_gt           0.0127
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.5084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0244
_refine_ls_wR_factor_ref         0.0246
_reflns_number_gt                6610
_reflns_number_total             6680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2031sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023011.cif.'
_cod_database_code               2023011
_cod_database_fobs_code          2023011
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.570
_shelx_hkl_checksum              29850
_shelx_res_checksum              89925