#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016949.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016949
loop_
_publ_author_name
'Hirtenlehner, Christa'
'Krims, Charlotte'
'Hölbling, Johanna'
'List, Manuela'
'Zabel, Manfred'
'Fleck, Michel'
'Berger, Raphael J. F.'
'Schoefberger, Wolfgang'
'Monkowius, Uwe'
_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            'C17 H16 Au Br N2'
_chemical_formula_weight         525.19
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_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            8
_cell_length_a                   12.9610(12)
_cell_length_b                   12.9610(12)
_cell_length_c                   19.4074(17)
_cell_measurement_temperature    200.(2)
_cell_volume                     3260.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20582
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    11.470
_exptl_absorpt_correction_T_max  0.34
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0246P)²+15.4411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                2002
_reflns_number_total             2887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11175b.txt
_cod_data_source_block           complex3b
_cod_database_code               7016949
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'
'x-1/2, y-1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Au Au1 0.14179(3) 0.62688(3) 0.078911(16) 0.03296(13) Uani d . 1
Br Br1 -0.01861(8) 0.71897(8) 0.07835(5) 0.0502(3) Uani d . 1
N N1 0.3521(5) 0.5500(5) 0.1234(3) 0.0261(16) Uani d . 1
N N2 0.3022(5) 0.4754(6) 0.0307(3) 0.0302(17) Uani d . 1
C C1 0.2746(6) 0.5451(6) 0.0783(4) 0.0256(18) Uani d . 1
C C2 0.3543(7) 0.6093(6) 0.1874(4) 0.033(2) Uani d . 1
H H2A 0.2964 0.6591 0.1875 0.04 Uiso calc R 1
H H2B 0.4195 0.6491 0.1897 0.04 Uiso calc R 1
C C3 0.3462(6) 0.5411(6) 0.2499(4) 0.0265(19) Uani d . 1
C C4 0.4108(7) 0.5586(7) 0.3071(4) 0.033(2) Uani d . 1
H H4 0.463 0.6099 0.3048 0.04 Uiso calc R 1
C C5 0.3983(7) 0.5018(8) 0.3660(5) 0.040(2) Uani d . 1
H H5 0.4422 0.5146 0.4042 0.048 Uiso calc R 1
C C6 0.3238(7) 0.4267(7) 0.3709(5) 0.039(2) Uani d . 1
H H6 0.315 0.3892 0.4125 0.047 Uiso calc R 1
C C7 0.2618(7) 0.4065(7) 0.3144(4) 0.037(2) Uani d . 1
H H7 0.2118 0.353 0.3164 0.044 Uiso calc R 1
C C8 0.2729(6) 0.4644(6) 0.2550(4) 0.027(2) Uani d . 1
H H8 0.2289 0.4511 0.2169 0.033 Uiso calc R 1
C C9 0.4300(7) 0.4840(7) 0.1044(4) 0.034(2) Uani d . 1
H H9 0.4934 0.4731 0.128 0.041 Uiso calc R 1
C C10 0.3986(7) 0.4373(7) 0.0450(4) 0.039(2) Uani d . 1
H H10 0.436 0.3881 0.0188 0.047 Uiso calc R 1
C C11 0.2416(7) 0.4441(7) -0.0289(4) 0.038(2) Uani d . 1
H H11A 0.1691 0.466 -0.0219 0.046 Uiso calc R 1
H H11B 0.2423 0.3679 -0.0321 0.046 Uiso calc R 1
C C12 0.2800(7) 0.4885(7) -0.0961(4) 0.032(2) Uani d . 1
C C13 0.3007(7) 0.5930(7) -0.1031(4) 0.031(2) Uani d . 1
H H13 0.2911 0.6377 -0.0649 0.038 Uiso calc R 1
C C14 0.3349(6) 0.6326(7) -0.1646(5) 0.036(2) Uani d . 1
H H14 0.3508 0.7039 -0.1684 0.044 Uiso calc R 1
C C15 0.3463(7) 0.5678(8) -0.2215(4) 0.040(2) Uani d . 1
H H15 0.3679 0.5952 -0.2645 0.048 Uiso calc R 1
C C16 0.3263(7) 0.4651(8) -0.2151(5) 0.042(3) Uani d . 1
H H16 0.3343 0.4212 -0.2539 0.051 Uiso calc R 1
C C17 0.2942(7) 0.4238(7) -0.1527(4) 0.036(2) Uani d . 1
H H17 0.282 0.3517 -0.1486 0.043 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Au1 Br1 178.1(2)
C1 N1 C9 110.3(7)
C1 N1 C2 126.8(7)
C9 N1 C2 122.8(7)
C1 N2 C10 110.2(7)
C1 N2 C11 126.2(8)
C10 N2 C11 123.5(8)
N1 C1 N2 106.5(7)
N1 C1 Au1 127.7(6)
N2 C1 Au1 125.8(6)
N1 C2 C3 112.0(7)
N1 C2 H2A 109.2
C3 C2 H2A 109.2
N1 C2 H2B 109.2
C3 C2 H2B 109.2
H2A C2 H2B 107.9
C8 C3 C4 118.0(8)
C8 C3 C2 122.0(7)
C4 C3 C2 119.9(8)
C5 C4 C3 120.1(8)
C5 C4 H4 119.9
C3 C4 H4 119.9
C4 C5 C6 121.5(8)
C4 C5 H5 119.3
C6 C5 H5 119.3
C5 C6 C7 119.1(8)
C5 C6 H6 120.5
C7 C6 H6 120.5
C8 C7 C6 119.9(9)
C8 C7 H7 120.1
C6 C7 H7 120.1
C3 C8 C7 121.5(8)
C3 C8 H8 119.3
C7 C8 H8 119.3
C10 C9 N1 106.4(8)
C10 C9 H9 126.8
N1 C9 H9 126.8
C9 C10 N2 106.5(8)
C9 C10 H10 126.8
N2 C10 H10 126.8
N2 C11 C12 113.7(7)
N2 C11 H11A 108.8
C12 C11 H11A 108.8
N2 C11 H11B 108.8
C12 C11 H11B 108.8
H11A C11 H11B 107.7
C13 C12 C17 118.9(8)
C13 C12 C11 121.4(8)
C17 C12 C11 119.7(8)
C14 C13 C12 120.9(8)
C14 C13 H13 119.6
C12 C13 H13 119.6
C13 C14 C15 119.8(9)
C13 C14 H14 120.1
C15 C14 H14 120.1
C16 C15 C14 119.8(8)
C16 C15 H15 120.1
C14 C15 H15 120.1
C15 C16 C17 121.0(9)
C15 C16 H16 119.5
C17 C16 H16 119.5
C16 C17 C12 119.7(9)
C16 C17 H17 120.2
C12 C17 H17 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 C1 2.022(8)
Au1 Br1 2.3973(11)
N1 C1 1.334(10)
N1 C9 1.374(10)
N1 C2 1.461(10)
N2 C1 1.340(10)
N2 C10 1.371(11)
N2 C11 1.457(10)
C2 C3 1.504(11)
C2 H2A 0.99
C2 H2B 0.99
C3 C8 1.379(11)
C3 C4 1.408(11)
C4 C5 1.369(12)
C4 H4 0.95
C5 C6 1.375(13)
C5 H5 0.95
C6 C7 1.385(12)
C6 H6 0.95
C7 C8 1.383(11)
C7 H7 0.95
C8 H8 0.95
C9 C10 1.364(12)
C9 H9 0.95
C10 H10 0.95
C11 C12 1.509(11)
C11 H11A 0.99
C11 H11B 0.99
C12 C13 1.388(12)
C12 C17 1.395(12)
C13 C14 1.373(12)
C13 H13 0.95
C14 C15 1.394(13)
C14 H14 0.95
C15 C16 1.362(13)
C15 H15 0.95
C16 C17 1.387(12)
C16 H16 0.95
C17 H17 0.95
