#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329208.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_4329208
loop_
_publ_author_name
'Atiya T. Overton'
'Ahmed A. Mohamed'
_publ_section_title
;
 Gold(III) Diazonium Complexes for Electrochemical Reductive Grafting
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5500
_journal_page_last               5502
_journal_paper_doi               10.1021/ic300307z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C7 H7 Au Cl4 N2'
_chemical_formula_weight         457.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.033(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.856(3)
_cell_length_b                   7.784(2)
_cell_length_c                   13.171(4)
_cell_measurement_temperature    110(2)
_cell_volume                     1126.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11674
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    13.965
_exptl_absorpt_correction_T_max  0.247
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.591
_refine_diff_density_min         -2.034
_refine_diff_density_rms         0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0030P)²+15.1793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2446
_reflns_number_total             2840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300307z_si_001_2.cif
_cod_data_source_block           cnhaucl4
_cod_original_cell_volume        1126.8(5)
_cod_database_code               4329208
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Au1 Au 0.13666(2) 0.88181(3) 0.09111(2) 0.01414(8) Uani 1 1 d .
Cl2 Cl -0.00399(15) 0.7169(2) 0.12650(14) 0.0201(3) Uani 1 1 d .
Cl4 Cl 0.28264(15) 1.0334(2) 0.05676(14) 0.0213(3) Uani 1 1 d .
Cl1 Cl 0.07296(15) 0.7740(2) -0.08189(13) 0.0207(3) Uani 1 1 d .
Cl3 Cl 0.20251(17) 0.9944(2) 0.26374(14) 0.0247(4) Uani 1 1 d .
C4 C 0.4170(6) 0.6164(9) 0.1440(6) 0.0173(13) Uani 1 1 d .
C1 C 0.2666(6) 0.4899(8) 0.2398(5) 0.0153(12) Uani 1 1 d .
C5 C 0.3187(6) 0.5124(9) 0.0829(6) 0.0193(14) Uani 1 1 d .
H5 H 0.3046 0.4865 0.0102 0.023 Uiso 1 1 calc R
C6 C 0.2430(6) 0.4487(9) 0.1320(6) 0.0186(14) Uani 1 1 d .
H6 H 0.1772 0.3791 0.0929 0.022 Uiso 1 1 calc R
C2 C 0.3623(6) 0.5923(9) 0.3021(6) 0.0204(14) Uani 1 1 d .
H2 H 0.3752 0.6179 0.3746 0.024 Uiso 1 1 calc R
N1 N 0.1838(6) 0.4208(8) 0.2904(5) 0.0223(13) Uani 1 1 d .
H1A H 0.2196 0.4272 0.3630 0.033 Uiso 1 1 calc R
H1B H 0.1664 0.3117 0.2705 0.033 Uiso 1 1 calc R
H1C H 0.1154 0.4821 0.2682 0.033 Uiso 1 1 calc R
N2 N 0.5607(6) 0.7391(9) 0.0549(6) 0.0291(14) Uani 1 1 d .
C3 C 0.4397(6) 0.6569(9) 0.2524(6) 0.0196(14) Uani 1 1 d .
H3 H 0.5054 0.7262 0.2918 0.024 Uiso 1 1 calc R
C7 C 0.4972(7) 0.6836(9) 0.0937(6) 0.0212(14) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.01487(12) 0.01324(13) 0.01394(12) 0.00043(9) 0.00500(9) 0.00196(9)
Cl2 0.0196(7) 0.0211(8) 0.0227(8) 0.0056(6) 0.0114(6) 0.0000(6)
Cl4 0.0206(8) 0.0191(8) 0.0243(8) 0.0018(7) 0.0086(7) -0.0050(6)
Cl1 0.0252(8) 0.0207(8) 0.0158(7) -0.0017(6) 0.0072(6) -0.0047(6)
Cl3 0.0358(10) 0.0206(8) 0.0157(8) -0.0030(7) 0.0075(7) 0.0010(7)
C4 0.017(3) 0.013(3) 0.023(3) 0.002(3) 0.010(3) 0.003(3)
C1 0.019(3) 0.010(3) 0.019(3) 0.001(2) 0.010(3) 0.001(2)
C5 0.018(3) 0.018(3) 0.021(3) 0.007(3) 0.007(3) 0.000(3)
C6 0.020(3) 0.015(3) 0.022(3) -0.011(3) 0.009(3) 0.003(3)
C2 0.021(3) 0.021(3) 0.017(3) 0.002(3) 0.004(3) -0.001(3)
N1 0.026(3) 0.020(3) 0.023(3) 0.003(2) 0.011(3) -0.002(2)
N2 0.029(3) 0.022(3) 0.043(4) 0.003(3) 0.020(3) -0.001(3)
C3 0.020(3) 0.020(3) 0.017(3) -0.004(3) 0.005(3) 0.001(3)
C7 0.023(3) 0.017(3) 0.024(4) 0.003(3) 0.009(3) 0.002(3)
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Cl1 Au1 Cl4 89.06(6)
Cl1 Au1 Cl3 178.86(6)
Cl4 Au1 Cl3 89.87(7)
Cl1 Au1 Cl2 90.21(6)
Cl4 Au1 Cl2 177.00(6)
Cl3 Au1 Cl2 90.89(7)
C3 C4 C5 121.4(6)
C3 C4 C7 118.9(6)
C5 C4 C7 119.7(6)
C2 C1 C6 123.5(6)
C2 C1 N1 118.6(6)
C6 C1 N1 117.9(6)
C6 C5 C4 119.1(7)
C1 C6 C5 118.9(6)
C1 C2 C3 117.7(6)
C4 C3 C2 119.4(6)
N2 C7 C4 178.9(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Au1 Cl1 2.2750(17)
Au1 Cl4 2.2760(17)
Au1 Cl3 2.2837(18)
Au1 Cl2 2.2869(17)
C4 C3 1.387(9)
C4 C5 1.399(10)
C4 C7 1.445(9)
C1 C2 1.378(9)
C1 C6 1.379(9)
C1 N1 1.479(8)
C5 C6 1.380(10)
C2 C3 1.405(10)
N2 C7 1.142(10)
