#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328263.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_4328263
loop_
_publ_author_name
'Sang Ho Lim'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Alan L. Balch'
_publ_section_title
;
 Polymorphs and Aurophilic Interactions in Colorless Crystals of
 Au2(μ-1,2 bis-(diphenylarsino)ethane)X2, (X = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1925
_journal_page_last               1932
_journal_paper_doi               10.1021/ic2022165
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H24 As2 Au2 I2'
_chemical_formula_sum            'C26 H24 As2 Au2 I2'
_chemical_formula_weight         1134.03
_chemical_name_common            β-Au2[1,2bis(diphenylarsine)ethane]I2
_chemical_name_systematic
; 
 ? 
;
_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                115.8880(10)
_cell_angle_beta                 93.8490(10)
_cell_angle_gamma                111.8030(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5408(7)
_cell_length_b                   12.1003(8)
_cell_length_c                   12.3726(8)
_cell_measurement_reflns_used    6219
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.34
_cell_volume                     1387.78(16)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART 5.054 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45A (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0284
_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       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17699
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    15.163
_exptl_absorpt_correction_T_max  0.189
_exptl_absorpt_correction_T_min  0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.714
_exptl_crystal_description       'needle shaped block'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.606
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0164
_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/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                5998
_reflns_number_total             6371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022165_si_001_6.cif
_cod_data_source_block           sh172
_cod_original_cell_volume        1387.78(15)
_cod_database_code               4328263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Au1 Au 0.259616(11) 0.692728(12) 0.388907(11) 0.01320(4) Uani 1 1 d .
I1 I 0.474187(18) 0.74589(2) 0.328845(19) 0.01554(5) Uani 1 1 d .
As1 As 0.08861(3) 0.69824(3) 0.48278(3) 0.01187(6) Uani 1 1 d .
C1 C 0.1581(3) 0.8285(3) 0.6599(3) 0.0137(6) Uani 1 1 d .
C2 C 0.0833(3) 0.8267(3) 0.7441(3) 0.0173(6) Uani 1 1 d .
H2A H -0.0041 0.7584 0.7155 0.021 Uiso 1 1 calc R
C3 C 0.1371(3) 0.9248(4) 0.8690(3) 0.0229(7) Uani 1 1 d .
H3A H 0.0866 0.9233 0.9263 0.028 Uiso 1 1 calc R
C4 C 0.2643(3) 1.0255(4) 0.9115(3) 0.0240(7) Uani 1 1 d .
H4A H 0.3001 1.0938 0.9973 0.029 Uiso 1 1 calc R
C5 C 0.3391(3) 1.0262(3) 0.8282(3) 0.0218(7) Uani 1 1 d .
H5A H 0.4268 1.0937 0.8573 0.026 Uiso 1 1 calc R
C6 C 0.2855(3) 0.9281(3) 0.7023(3) 0.0156(6) Uani 1 1 d .
H6A H 0.3363 0.9293 0.6452 0.019 Uiso 1 1 calc R
C7 C -0.0249(3) 0.7521(3) 0.4192(3) 0.0139(6) Uani 1 1 d .
C8 C -0.0498(3) 0.7145(3) 0.2934(3) 0.0174(6) Uani 1 1 d .
H8A H -0.0111 0.6630 0.2407 0.021 Uiso 1 1 calc R
C9 C -0.1310(3) 0.7520(3) 0.2450(3) 0.0193(7) Uani 1 1 d .
H9A H -0.1475 0.7268 0.1592 0.023 Uiso 1 1 calc R
C10 C -0.1877(3) 0.8257(3) 0.3210(3) 0.0206(7) Uani 1 1 d .
H10A H -0.2432 0.8512 0.2873 0.025 Uiso 1 1 calc R
C11 C -0.1647(3) 0.8632(4) 0.4468(3) 0.0235(7) Uani 1 1 d .
H11A H -0.2049 0.9134 0.4985 0.028 Uiso 1 1 calc R
C12 C -0.0832(3) 0.8271(3) 0.4964(3) 0.0195(7) Uani 1 1 d .
H12A H -0.0668 0.8530 0.5823 0.023 Uiso 1 1 calc R
C13 C -0.0334(3) 0.5283(3) 0.4715(3) 0.0150(6) Uani 1 1 d .
H13A H -0.0989 0.5455 0.5152 0.018 Uiso 1 1 calc R
H13B H -0.0794 0.4589 0.3827 0.018 Uiso 1 1 calc R
Au2 Au 0.252918(11) 0.411073(12) 0.214425(11) 0.01318(4) Uani 1 1 d .
I2 I 0.056706(19) 0.41004(2) 0.102297(19) 0.01638(5) Uani 1 1 d .
As2 As 0.41677(3) 0.36385(3) 0.28216(3) 0.01175(6) Uani 1 1 d .
C14 C 0.5358(3) 0.4926(3) 0.4498(3) 0.0152(6) Uani 1 1 d .
H14A H 0.5996 0.4600 0.4630 0.018 Uiso 1 1 calc R
H14B H 0.5841 0.5835 0.4570 0.018 Uiso 1 1 calc R
C15 C 0.3444(3) 0.1887(3) 0.2757(3) 0.0141(6) Uani 1 1 d .
C16 C 0.2140(3) 0.0992(3) 0.2110(3) 0.0172(6) Uani 1 1 d .
H16A H 0.1621 0.1277 0.1769 0.021 Uiso 1 1 calc R
C17 C 0.1604(3) -0.0315(3) 0.1965(3) 0.0217(7) Uani 1 1 d .
H17A H 0.0719 -0.0930 0.1518 0.026 Uiso 1 1 calc R
C18 C 0.2363(3) -0.0722(3) 0.2474(3) 0.0224(7) Uani 1 1 d .
H18A H 0.1998 -0.1621 0.2365 0.027 Uiso 1 1 calc R
C19 C 0.3646(3) 0.0170(3) 0.3137(3) 0.0207(7) Uani 1 1 d .
H19A H 0.4157 -0.0110 0.3493 0.025 Uiso 1 1 calc R
C20 C 0.4189(3) 0.1476(3) 0.3283(3) 0.0183(7) Uani 1 1 d .
H20A H 0.5070 0.2090 0.3743 0.022 Uiso 1 1 calc R
C21 C 0.5333(3) 0.3529(3) 0.1763(3) 0.0141(6) Uani 1 1 d .
C22 C 0.5976(3) 0.2717(4) 0.1597(4) 0.0264(8) Uani 1 1 d .
H22A H 0.5852 0.2195 0.2009 0.032 Uiso 1 1 calc R
C23 C 0.6796(4) 0.2676(4) 0.0830(4) 0.0305(9) Uani 1 1 d .
H23A H 0.7238 0.2127 0.0718 0.037 Uiso 1 1 calc R
C24 C 0.6975(3) 0.3437(4) 0.0222(3) 0.0221(7) Uani 1 1 d .
H24A H 0.7548 0.3416 -0.0296 0.026 Uiso 1 1 calc R
C25 C 0.6328(3) 0.4214(4) 0.0368(3) 0.0221(7) Uani 1 1 d .
H25A H 0.6444 0.4723 -0.0056 0.027 Uiso 1 1 calc R
C26 C 0.5495(3) 0.4266(4) 0.1140(3) 0.0214(7) Uani 1 1 d .
H26A H 0.5043 0.4804 0.1236 0.026 Uiso 1 1 calc R
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'
As As 0.0499 2.0058 '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'
I I -0.4742 1.8119 '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
As1 Au1 I1 166.430(10) .
As1 Au1 Au2 119.086(9) .
I1 Au1 Au2 73.745(6) .
C7 As1 C1 105.94(13) .
C7 As1 C13 102.30(12) .
C1 As1 C13 104.75(13) .
C7 As1 Au1 114.91(9) .
C1 As1 Au1 110.06(9) .
C13 As1 Au1 117.75(9) .
C6 C1 C2 119.9(3) .
C6 C1 As1 117.8(2) .
C2 C1 As1 122.3(2) .
C3 C2 C1 119.7(3) .
C3 C2 H2A 120.2 .
C1 C2 H2A 120.2 .
C2 C3 C4 120.6(3) .
C2 C3 H3A 119.7 .
C4 C3 H3A 119.7 .
C3 C4 C5 119.8(3) .
C3 C4 H4A 120.1 .
C5 C4 H4A 120.1 .
C4 C5 C6 119.9(3) .
C4 C5 H5A 120.0 .
C6 C5 H5A 120.0 .
C1 C6 C5 120.1(3) .
C1 C6 H6A 119.9 .
C5 C6 H6A 119.9 .
C8 C7 C12 119.7(3) .
C8 C7 As1 118.7(2) .
C12 C7 As1 121.6(2) .
C7 C8 C9 120.0(3) .
C7 C8 H8A 120.0 .
C9 C8 H8A 120.0 .
C10 C9 C8 120.1(3) .
C10 C9 H9A 120.0 .
C8 C9 H9A 120.0 .
C9 C10 C11 120.6(3) .
C9 C10 H10A 119.7 .
C11 C10 H10A 119.7 .
C10 C11 C12 119.8(3) .
C10 C11 H11A 120.1 .
C12 C11 H11A 120.1 .
C11 C12 C7 119.8(3) .
C11 C12 H12A 120.1 .
C7 C12 H12A 120.1 .
C13 C13 As1 112.2(3) 2_566
C13 C13 H13A 109.2 2_566
As1 C13 H13A 109.2 .
C13 C13 H13B 109.2 2_566
As1 C13 H13B 109.2 .
H13A C13 H13B 107.9 .
As2 Au2 I2 167.840(10) .
As2 Au2 Au1 117.149(9) .
I2 Au2 Au1 74.984(6) .
C15 As2 C21 105.54(13) .
C15 As2 C14 104.63(13) .
C21 As2 C14 102.84(12) .
C15 As2 Au2 111.69(9) .
C21 As2 Au2 111.88(9) .
C14 As2 Au2 119.06(9) .
C14 C14 As2 111.7(3) 2_666
C14 C14 H14A 109.3 2_666
As2 C14 H14A 109.3 .
C14 C14 H14B 109.3 2_666
As2 C14 H14B 109.3 .
H14A C14 H14B 107.9 .
C20 C15 C16 119.7(3) .
C20 C15 As2 122.3(2) .
C16 C15 As2 117.9(2) .
C17 C16 C15 119.9(3) .
C17 C16 H16A 120.1 .
C15 C16 H16A 120.1 .
C18 C17 C16 119.9(3) .
C18 C17 H17A 120.1 .
C16 C17 H17A 120.1 .
C17 C18 C19 120.4(3) .
C17 C18 H18A 119.8 .
C19 C18 H18A 119.8 .
C20 C19 C18 120.1(3) .
C20 C19 H19A 120.0 .
C18 C19 H19A 120.0 .
C19 C20 C15 120.1(3) .
C19 C20 H20A 120.0 .
C15 C20 H20A 120.0 .
C22 C21 C26 120.0(3) .
C22 C21 As2 122.1(2) .
C26 C21 As2 117.9(2) .
C23 C22 C21 119.7(3) .
C23 C22 H22A 120.2 .
C21 C22 H22A 120.2 .
C22 C23 C24 120.2(3) .
C22 C23 H23A 119.9 .
C24 C23 H23A 119.9 .
C25 C24 C23 120.1(3) .
C25 C24 H24A 120.0 .
C23 C24 H24A 120.0 .
C24 C25 C26 120.4(3) .
C24 C25 H25A 119.8 .
C26 C25 H25A 119.8 .
C21 C26 C25 119.6(3) .
C21 C26 H26A 120.2 .
C25 C26 H26A 120.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 As1 2.3635(3) .
Au1 I1 2.5650(3) .
Au1 Au2 3.1046(2) .
As1 C7 1.924(3) .
As1 C1 1.933(3) .
As1 C13 1.951(3) .
C1 C6 1.385(4) .
C1 C2 1.399(4) .
C2 C3 1.379(5) .
C2 H2A 0.9500 .
C3 C4 1.388(5) .
C3 H3A 0.9500 .
C4 C5 1.389(5) .
C4 H4A 0.9500 .
C5 C6 1.388(4) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C8 1.392(4) .
C7 C12 1.404(4) .
C8 C9 1.387(4) .
C8 H8A 0.9500 .
C9 C10 1.375(5) .
C9 H9A 0.9500 .
C10 C11 1.392(5) .
C10 H10A 0.9500 .
C11 C12 1.382(5) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C13 1.516(6) 2_566
C13 H13A 0.9900 .
C13 H13B 0.9900 .
Au2 As2 2.3691(3) .
Au2 I2 2.5680(2) .
As2 C15 1.930(3) .
As2 C21 1.939(3) .
As2 C14 1.955(3) .
C14 C14 1.521(6) 2_666
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.391(4) .
C15 C16 1.396(4) .
C16 C17 1.389(4) .
C16 H16A 0.9500 .
C17 C18 1.387(5) .
C17 H17A 0.9500 .
C18 C19 1.381(5) .
C18 H18A 0.9500 .
C19 C20 1.386(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.394(4) .
C21 C26 1.386(4) .
C22 C23 1.382(5) .
C22 H22A 0.9500 .
C23 C24 1.394(5) .
C23 H23A 0.9500 .
C24 C25 1.366(5) .
C24 H24A 0.9500 .
C25 C26 1.398(5) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
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_4
I1 Au1 As1 C7 90.42(11) .
Au2 Au1 As1 C7 -109.60(10) .
I1 Au1 As1 C1 -29.05(11) .
Au2 Au1 As1 C1 130.93(9) .
I1 Au1 As1 C13 -148.93(11) .
Au2 Au1 As1 C13 11.04(10) .
C7 As1 C1 C6 -105.1(2) .
C13 As1 C1 C6 147.1(2) .
Au1 As1 C1 C6 19.6(3) .
C7 As1 C1 C2 73.2(3) .
C13 As1 C1 C2 -34.5(3) .
Au1 As1 C1 C2 -162.0(2) .
C6 C1 C2 C3 0.2(5) .
As1 C1 C2 C3 -178.1(2) .
C1 C2 C3 C4 0.4(5) .
C2 C3 C4 C5 -1.3(5) .
C3 C4 C5 C6 1.5(5) .
C2 C1 C6 C5 0.0(5) .
As1 C1 C6 C5 178.4(2) .
C4 C5 C6 C1 -0.8(5) .
C1 As1 C7 C8 155.7(2) .
C13 As1 C7 C8 -94.9(3) .
Au1 As1 C7 C8 33.9(3) .
C1 As1 C7 C12 -24.8(3) .
C13 As1 C7 C12 84.7(3) .
Au1 As1 C7 C12 -146.5(2) .
C12 C7 C8 C9 0.5(5) .
As1 C7 C8 C9 -179.9(2) .
C7 C8 C9 C10 -0.4(5) .
C8 C9 C10 C11 -0.1(5) .
C9 C10 C11 C12 0.5(5) .
C10 C11 C12 C7 -0.4(5) .
C8 C7 C12 C11 -0.1(5) .
As1 C7 C12 C11 -179.7(3) .
C7 As1 C13 C13 -174.7(3) 2_566
C1 As1 C13 C13 -64.3(3) 2_566
Au1 As1 C13 C13 58.3(3) 2_566
As1 Au1 Au2 As2 -114.293(14) .
I1 Au1 Au2 As2 60.906(11) .
As1 Au1 Au2 I2 64.830(12) .
I1 Au1 Au2 I2 -119.970(9) .
I2 Au2 As2 C15 -47.32(11) .
Au1 Au2 As2 C15 128.65(9) .
I2 Au2 As2 C21 70.73(11) .
Au1 Au2 As2 C21 -113.29(10) .
I2 Au2 As2 C14 -169.46(11) .
Au1 Au2 As2 C14 6.52(10) .
C15 As2 C14 C14 -65.1(3) 2_666
C21 As2 C14 C14 -175.1(3) 2_666
Au2 As2 C14 C14 60.5(3) 2_666
C21 As2 C15 C20 68.2(3) .
C14 As2 C15 C20 -39.9(3) .
Au2 As2 C15 C20 -170.0(2) .
C21 As2 C15 C16 -109.0(2) .
C14 As2 C15 C16 142.9(2) .
Au2 As2 C15 C16 12.8(3) .
C20 C15 C16 C17 -1.8(5) .
As2 C15 C16 C17 175.5(2) .
C15 C16 C17 C18 0.6(5) .
C16 C17 C18 C19 0.8(5) .
C17 C18 C19 C20 -0.9(5) .
C18 C19 C20 C15 -0.3(5) .
C16 C15 C20 C19 1.6(5) .
As2 C15 C20 C19 -175.5(2) .
C15 As2 C21 C22 -29.7(3) .
C14 As2 C21 C22 79.7(3) .
Au2 As2 C21 C22 -151.4(3) .
C15 As2 C21 C26 148.9(3) .
C14 As2 C21 C26 -101.7(3) .
Au2 As2 C21 C26 27.3(3) .
C26 C21 C22 C23 1.3(5) .
As2 C21 C22 C23 180.0(3) .
C21 C22 C23 C24 -0.2(6) .
C22 C23 C24 C25 -0.8(6) .
C23 C24 C25 C26 0.8(5) .
C22 C21 C26 C25 -1.4(5) .
As2 C21 C26 C25 179.9(3) .
C24 C25 C26 C21 0.3(5) .
