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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100754.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_1100754
loop_
_publ_author_name
'James D. Crowley'
'Ian M. Steele'
'B. Bosnich'
_publ_section_title
;

Supramolecular Recognition Forces: An Examination of Weak Metal-Metal

Interactions in Host-Guest Formation

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2989
_journal_page_last               2991
_journal_paper_doi               10.1021/ic0481531
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C18 H11 Au N2'
_chemical_formula_weight         452.25
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.917(3)
_cell_length_b                   17.412(3)
_cell_length_c                   4.9587(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1374.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            34278
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    10.697
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

absorption corrections were made based on correspondance of

equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 

Analytical X-ray Systems, Madison, WI)

;
_exptl_crystal_density_diffrn    2.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.334
_refine_diff_density_min         -4.249
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.227(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0331
_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)+(0.0433P)²+5.4722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                3966
_reflns_number_total             4179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481531si20041231_115410_2.cif
_cod_data_source_block           Au(2,6-diphpy)CN
_cod_database_code               1100754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.243867(11) 0.688572(11) 0.70790(4) 0.00547(6) Uani 1 1 d . . .
C1 C 0.3276(4) 0.6051(4) 0.7499(14) 0.0125(13) Uani 1 1 d . . .
C2 C 0.2895(4) 0.7623(4) 1.0009(13) 0.0108(12) Uani 1 1 d . . .
C3 C 0.3560(4) 0.7541(4) 1.1760(14) 0.0111(12) Uani 1 1 d . . .
H3 H 0.3893 0.7088 1.1691 0.013 Uiso 1 1 calc R . .
C4 C 0.3756(4) 0.8117(4) 1.3650(13) 0.0137(11) Uani 1 1 d . . .
H4 H 0.4218 0.8053 1.4840 0.016 Uiso 1 1 calc R . .
C5 C 0.3267(4) 0.8783(4) 1.3770(15) 0.0136(12) Uani 1 1 d . . .
H5 H 0.3400 0.9173 1.5042 0.016 Uiso 1 1 calc R . .
C6 C 0.2580(4) 0.8881(3) 1.2018(12) 0.0112(10) Uani 1 1 d . . .
H6 H 0.2244 0.9332 1.2088 0.013 Uiso 1 1 calc R . .
C7 C 0.2404(4) 0.8295(3) 1.0169(11) 0.0082(10) Uani 1 1 d . . .
C8 C 0.1683(4) 0.8358(3) 0.8274(14) 0.0110(12) Uani 1 1 d . . .
C9 C 0.1103(4) 0.8955(3) 0.7983(16) 0.0135(11) Uani 1 1 d . . .
H9 H 0.1135 0.9399 0.9088 0.016 Uiso 1 1 calc R . .
C10 C 0.0482(4) 0.8884(4) 0.6052(16) 0.0171(13) Uani 1 1 d . . .
H10 H 0.0087 0.9288 0.5836 0.021 Uiso 1 1 calc R . .
C11 C 0.0420(4) 0.8238(4) 0.4419(15) 0.0137(13) Uani 1 1 d . . .
H11 H -0.0010 0.8200 0.3098 0.016 Uiso 1 1 calc R . .
C12 C 0.1003(4) 0.7647(4) 0.4755(13) 0.0082(11) Uani 1 1 d . . .
C13 C 0.1052(3) 0.6904(4) 0.3297(12) 0.0097(10) Uani 1 1 d . . .
C14 C 0.0484(4) 0.6702(4) 0.1283(14) 0.0123(12) Uani 1 1 d . . .
H14 H 0.0051 0.7047 0.0770 0.015 Uiso 1 1 calc R . .
C15 C 0.0555(5) 0.5986(4) 0.0015(14) 0.0156(13) Uani 1 1 d . . .
H15 H 0.0164 0.5841 -0.1341 0.019 Uiso 1 1 calc R . .
C16 C 0.1194(5) 0.5488(4) 0.0738(16) 0.0178(14) Uani 1 1 d . . .
H16 H 0.1235 0.4999 -0.0100 0.021 Uiso 1 1 calc R . .
C17 C 0.1782(4) 0.5702(3) 0.2699(14) 0.0121(12) Uani 1 1 d . . .
H17 H 0.2231 0.5364 0.3130 0.015 Uiso 1 1 calc R . .
C18 C 0.1715(4) 0.6409(3) 0.4032(13) 0.0086(11) Uani 1 1 d . . .
N1 N 0.1593(3) 0.7736(3) 0.6687(11) 0.0078(10) Uani 1 1 d . . .
N2 N 0.3755(4) 0.5573(4) 0.7736(15) 0.0227(13) Uani 1 1 d . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N1 179.4(3) . . ?
C1 Au1 C2 98.3(3) . . ?
N1 Au1 C2 81.1(2) . . ?
C1 Au1 C18 99.0(3) . . ?
N1 Au1 C18 81.5(2) . . ?
C2 Au1 C18 162.7(2) . . ?
N2 C1 Au1 179.9(8) . . ?
C3 C2 C7 118.5(6) . . ?
C3 C2 Au1 130.3(5) . . ?
C7 C2 Au1 111.1(4) . . ?
C2 C3 C4 121.0(6) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C6 120.4(6) . . ?
C7 C6 C5 118.1(5) . . ?
C6 C7 C2 122.1(6) . . ?
C6 C7 C8 121.0(5) . . ?
C2 C7 C8 117.0(5) . . ?
N1 C8 C9 117.8(6) . . ?
N1 C8 C7 113.1(5) . . ?
C9 C8 C7 129.0(6) . . ?
C10 C9 C8 118.6(6) . . ?
C9 C10 C11 121.8(6) . . ?
C10 C11 C12 118.7(6) . . ?
N1 C12 C11 117.5(6) . . ?
N1 C12 C13 114.2(5) . . ?
C11 C12 C13 128.3(6) . . ?
C14 C13 C18 121.1(6) . . ?
C14 C13 C12 122.4(5) . . ?
C18 C13 C12 116.5(5) . . ?
C13 C14 C15 119.7(6) . . ?
C16 C15 C14 120.0(6) . . ?
C15 C16 C17 120.3(6) . . ?
C16 C17 C18 120.7(6) . . ?
C17 C18 C13 118.1(6) . . ?
C17 C18 Au1 130.8(5) . . ?
C13 C18 Au1 111.0(4) . . ?
C8 N1 C12 125.5(5) . . ?
C8 N1 Au1 117.7(4) . . ?
C12 N1 Au1 116.7(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 1.982(6) . ?
Au1 N1 2.010(5) . ?
Au1 C2 2.070(7) . ?
Au1 C18 2.073(7) . ?
C1 N2 1.136(9) . ?
C2 C3 1.377(9) . ?
C2 C7 1.409(8) . ?
C3 C4 1.408(10) . ?
C4 C5 1.399(10) . ?
C5 C6 1.407(9) . ?
C6 C7 1.400(7) . ?
C7 C8 1.487(9) . ?
C8 N1 1.346(8) . ?
C8 C9 1.398(8) . ?
C9 C10 1.381(10) . ?
C10 C11 1.389(10) . ?
C11 C12 1.396(8) . ?
C12 N1 1.351(8) . ?
C12 C13 1.484(9) . ?
C13 C14 1.392(8) . ?
C13 C18 1.412(8) . ?
C14 C15 1.401(9) . ?
C15 C16 1.384(10) . ?
C16 C17 1.399(10) . ?
C17 C18 1.401(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Au1 C2 C3 -1.9(6) . . . . ?
N1 Au1 C2 C3 178.0(6) . . . . ?
C18 Au1 C2 C3 177.2(7) . . . . ?
C1 Au1 C2 C7 179.9(4) . . . . ?
N1 Au1 C2 C7 -0.3(4) . . . . ?
C18 Au1 C2 C7 -1.1(11) . . . . ?
C7 C2 C3 C4 -0.8(9) . . . . ?
Au1 C2 C3 C4 -178.9(5) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C4 C5 C6 C7 -0.1(9) . . . . ?
C5 C6 C7 C2 -0.5(9) . . . . ?
C5 C6 C7 C8 179.5(6) . . . . ?
C3 C2 C7 C6 0.9(9) . . . . ?
Au1 C2 C7 C6 179.4(5) . . . . ?
C3 C2 C7 C8 -179.1(6) . . . . ?
Au1 C2 C7 C8 -0.6(7) . . . . ?
C6 C7 C8 N1 -178.4(5) . . . . ?
C2 C7 C8 N1 1.6(8) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C2 C7 C8 C9 -179.6(7) . . . . ?
N1 C8 C9 C10 -1.5(10) . . . . ?
C7 C8 C9 C10 179.8(6) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C9 C10 C11 C12 0.2(11) . . . . ?
C10 C11 C12 N1 0.6(9) . . . . ?
C10 C11 C12 C13 178.8(6) . . . . ?
N1 C12 C13 C14 178.5(6) . . . . ?
C11 C12 C13 C14 0.2(10) . . . . ?
N1 C12 C13 C18 -2.3(8) . . . . ?
C11 C12 C13 C18 179.5(6) . . . . ?
C18 C13 C14 C15 2.0(9) . . . . ?
C12 C13 C14 C15 -178.8(6) . . . . ?
C13 C14 C15 C16 -1.0(10) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C15 C16 C17 C18 2.4(11) . . . . ?
C16 C17 C18 C13 -1.4(9) . . . . ?
C16 C17 C18 Au1 177.7(5) . . . . ?
C14 C13 C18 C17 -0.7(9) . . . . ?
C12 C13 C18 C17 180.0(5) . . . . ?
C14 C13 C18 Au1 179.9(5) . . . . ?
C12 C13 C18 Au1 0.7(6) . . . . ?
C1 Au1 C18 C17 1.2(6) . . . . ?
N1 Au1 C18 C17 -178.6(6) . . . . ?
C2 Au1 C18 C17 -177.8(7) . . . . ?
C1 Au1 C18 C13 -179.6(4) . . . . ?
N1 Au1 C18 C13 0.6(4) . . . . ?
C2 Au1 C18 C13 1.4(11) . . . . ?
C9 C8 N1 C12 2.4(9) . . . . ?
C7 C8 N1 C12 -178.6(6) . . . . ?
C9 C8 N1 Au1 179.2(5) . . . . ?
C7 C8 N1 Au1 -1.9(7) . . . . ?
C11 C12 N1 C8 -2.0(9) . . . . ?
C13 C12 N1 C8 179.6(5) . . . . ?
C11 C12 N1 Au1 -178.7(4) . . . . ?
C13 C12 N1 Au1 2.8(7) . . . . ?
C2 Au1 N1 C8 1.2(5) . . . . ?
C18 Au1 N1 C8 -179.0(5) . . . . ?
C2 Au1 N1 C12 178.3(5) . . . . ?
C18 Au1 N1 C12 -2.0(5) . . . . ?
