Crystal structures of the gold NHC complex bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide and its 1:1 adduct with <i>trans</i>-bis(4-bromo-1,3-diethyl-imidazol-2-ylidene)diiodidogold(III) iodide
Büssing, Rolf; Ott, Ingo; Jones, Peter G.; Acta Crystallographica Section E 77 (2021) 1249–1252; doi:10.1107/S2056989021011488

data_2243971
_publ_section_title
;
 Crystal structures of the gold NHC complex
 bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide and its 1:1
 adduct with
 <i>trans</i>-bis(4-bromo-1,3-diethyl-imidazol-2-ylidene)diiodidogold(III)
 iodide
;
_journal_coeditor_code           YZ2012
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1249
_journal_page_last               1252
_journal_paper_doi               10.1107/S2056989021011488
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Au (C7 H11 Br1 N2)2] I'
_chemical_formula_moiety         '(C14 H22 Au Br2 N4)+, I-'
_chemical_formula_sum            'C14 H22 Au Br2 I N4'
_chemical_formula_weight         730.04
_chemical_name_systematic
;
Bis(4-bromo-1,3-diethylimidazol-2-ylidene)gold(I) iodide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017
_cell_angle_alpha                76.374(3)
_cell_angle_beta                 85.320(2)
_cell_angle_gamma                85.251(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4676(2)
_cell_length_b                   8.8248(3)
_cell_length_c                   14.0119(5)
_cell_measurement_reflns_used    47541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.4110
_cell_measurement_theta_min      2.7390
_cell_volume                     1011.99(6)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Siemens XP (Siemens, 1994)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'XtaLAB Synergy, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84327
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         36.657
_diffrn_reflns_theta_min         2.763
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.396
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.529
_refine_diff_density_min         -2.021
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         9374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0219P)^2^+1.6441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                8185
_reflns_number_total             9374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2012sup1.cif
_cod_data_source_block           3
_cod_database_code               2243971
_shelx_estimated_absorpt_t_min   0.393
_shelx_estimated_absorpt_t_max   0.568
_shelx_hkl_checksum              86580
_shelx_res_checksum              21302
_cod_database_fobs_code 2243971