Syntheses, crystal structures, reactivity, and photochemistry of gold(iii) bromides bearing N-heterocyclic carbenes.
Hirtenlehner, Christa; Krims, Charlotte; Hölbling, Johanna; List, Manuela; Zabel, Manfred; Fleck, Michel; Berger, Raphael J. F.; Schoefberger, Wolfgang; Monkowius, Uwe; Dalton transactions (Cambridge, England : 2003) 40 (2011) 9899–9910; doi:10.1039/c1dt11175b

data_7016955
_publ_section_title
;
 Syntheses, crystal structures, reactivity, and photochemistry of
 gold(iii) bromides bearing N-heterocyclic carbenes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9899
_journal_page_last               9910
_journal_paper_doi               10.1039/c1dt11175b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C35 H34 Au Br3 Cl2 N4'
_chemical_formula_weight         1018.26
_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'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2756(19)
_cell_length_b                   14.874(2)
_cell_length_c                   18.914(2)
_cell_measurement_temperature    300.(2)
_cell_volume                     3734.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300.(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SMART X2S'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'sealed MicroFocus tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1700
_diffrn_reflns_av_sigmaI/netI    0.0726
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19419
_diffrn_reflns_theta_full        18.53
_diffrn_reflns_theta_max         18.53
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    7.321
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.483
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       0.00042(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.000
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                1382
_reflns_number_total             1618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11175b.txt
_cod_data_source_block           complex7b
_cod_database_code               7016955