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_2020630
_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 Cl (C29 H24 N2)]'
_chemical_formula_moiety         'C29 H24 Au Cl N2'
_chemical_formula_sum            'C29 H24 Au Cl N2'
_chemical_formula_weight         632.92
_chemical_name_systematic
;
Chlorido(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                98.249(2)
_cell_angle_beta                 95.337(2)
_cell_angle_gamma                102.467(2)
_cell_formula_units_Z            2
_cell_length_a                   6.96860(10)
_cell_length_b                   11.8758(2)
_cell_length_c                   15.1008(2)
_cell_measurement_reflns_used    19517
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.7640
_cell_measurement_theta_min      4.4440
_cell_volume                     1197.63(3)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47539
_diffrn_reflns_theta_full        76.70
_diffrn_reflns_theta_max         76.70
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    12.710
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.307
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Agilent, 2014), based on expressions derived by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.1473
_exptl_crystal_size_mid          0.0344
_exptl_crystal_size_min          0.0210
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.847
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+0.6779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0469
_refine_ls_wR_factor_ref         0.0478
_reflns_number_gt                4649
_reflns_number_total             5011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3393sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2020630--2020631.cif.'
_cod_database_code               2020630
_cod_database_fobs_code          2020630