The non-isomorphous crystal structures of NHC—Au—Cl and NHC—Au—Br (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)
Tacke, Matthias; Dada, Oyinlola; O'Beirne, Cillian; Zhu, Xiangming; Müller-Bunz, Helge; Acta Crystallographica Section C 72 (2016) 857–860; doi:10.1107/S2053229616015205

data_2020631
_publ_section_title
;
 The non-isomorphous crystal structures of NHC---Au---Cl and NHC---Au---Br
 (NHC is 1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)
;
_journal_coeditor_code           FA3393
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              857
_journal_page_last               860
_journal_paper_doi               10.1107/S2053229616015205
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Au Br (C29 H24 N2)]'
_chemical_formula_moiety         'C29 H24 Au Br N2'
_chemical_formula_sum            'C29 H24 Au Br N2'
_chemical_formula_weight         677.38
_chemical_name_systematic
;
Bromido(1,3-dibenzyl-4,5-diphenylimidazol-2-ylidene)gold
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.896(2)
_cell_angle_beta                 87.876(2)
_cell_angle_gamma                89.871(2)
_cell_formula_units_Z            8
_cell_length_a                   7.0973(2)
_cell_length_b                   15.3919(3)
_cell_length_c                   45.4224(6)
_cell_measurement_reflns_used    33633
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2120
_cell_measurement_theta_min      3.8510
_cell_volume                     4955.23(18)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Agilent SuperNova Dual (Cu at zero) Source diffractometer with an Atlas
detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            106224
_diffrn_reflns_theta_full        76.80
_diffrn_reflns_theta_max         76.80
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    13.185
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[(<i>CrysAlis PRO</i>; Rigaku Oxford Diffraction, 2015), based on
expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.043
_refine_diff_density_max         3.071
_refine_diff_density_min         -3.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         20595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.303
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+125.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                18809
_reflns_number_total             20595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3393sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2020630--2020631.cif.'
_cod_database_code               2020631
_cod_database_fobs_code          2020631