#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328262.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_4328262
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            α-Au2[1,2bis(diphenylarsine)ethane]I2
_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                 111.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0586(4)
_cell_length_b                   11.7775(4)
_cell_length_c                   19.7245(5)
_cell_measurement_reflns_used    9057
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.22
_cell_volume                     2817.80(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30594
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    14.936
_exptl_absorpt_correction_T_max  0.167
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0151
_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)+(0.0094P)²+2.4052P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                6015
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022165_si_001_5.cif
_cod_data_source_block           sh171
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328262
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 0.354302(9) 0.022295(10) 0.085498(5) 0.01562(3) Uani 1 1 d .
Au2 Au -0.176133(9) 0.128655(9) -0.107541(5) 0.01387(3) Uani 1 1 d .
I1 I 0.441982(16) -0.023964(17) 0.221696(9) 0.01871(4) Uani 1 1 d .
I2 I -0.237168(17) 0.305511(17) -0.056973(10) 0.02223(5) Uani 1 1 d .
As1 As 0.28713(2) 0.07031(3) -0.039380(14) 0.01396(6) Uani 1 1 d .
As2 As -0.08535(2) -0.01994(2) -0.142850(14) 0.01221(6) Uani 1 1 d .
C1 C 0.3165(2) -0.0421(3) -0.10049(15) 0.0165(6) Uani 1 1 d .
C2 C 0.2681(3) -0.0343(3) -0.17650(16) 0.0205(6) Uani 1 1 d .
H2A H 0.2224 0.0268 -0.1981 0.025 Uiso 1 1 calc R
C3 C 0.2881(3) -0.1173(3) -0.21957(19) 0.0293(8) Uani 1 1 d .
H3A H 0.2556 -0.1127 -0.2702 0.035 Uiso 1 1 calc R
C4 C 0.3570(3) -0.2077(3) -0.1868(2) 0.0340(8) Uani 1 1 d .
H4A H 0.3710 -0.2632 -0.2158 0.041 Uiso 1 1 calc R
C5 C 0.4047(3) -0.2160(3) -0.1121(2) 0.0367(9) Uani 1 1 d .
H5A H 0.4509 -0.2767 -0.0907 0.044 Uiso 1 1 calc R
C6 C 0.3837(3) -0.1331(3) -0.06850(18) 0.0242(7) Uani 1 1 d .
H6A H 0.4149 -0.1391 -0.0179 0.029 Uiso 1 1 calc R
C7 C 0.3406(2) 0.2122(3) -0.06219(14) 0.0153(6) Uani 1 1 d .
C8 C 0.4029(2) 0.2164(3) -0.10639(15) 0.0180(6) Uani 1 1 d .
H8A H 0.4190 0.1501 -0.1261 0.022 Uiso 1 1 calc R
C9 C 0.4405(3) 0.3207(3) -0.12071(16) 0.0237(7) Uani 1 1 d .
H9A H 0.4827 0.3241 -0.1497 0.028 Uiso 1 1 calc R
C10 C 0.4158(3) 0.4191(3) -0.09221(18) 0.0284(7) Uani 1 1 d .
H10A H 0.4407 0.4886 -0.1024 0.034 Uiso 1 1 calc R
C11 C 0.3539(3) 0.4149(3) -0.04846(19) 0.0311(8) Uani 1 1 d .
H11A H 0.3372 0.4817 -0.0296 0.037 Uiso 1 1 calc R
C12 C 0.3167(3) 0.3117(3) -0.03257(17) 0.0255(7) Uani 1 1 d .
H12A H 0.2762 0.3088 -0.0025 0.031 Uiso 1 1 calc R
C13 C 0.1270(2) 0.0864(3) -0.08624(15) 0.0163(6) Uani 1 1 d .
H13A H 0.1015 0.1447 -0.0615 0.020 Uiso 1 1 calc R
H13B H 0.1078 0.1093 -0.1367 0.020 Uiso 1 1 calc R
C14 C 0.0713(2) -0.0254(3) -0.08324(15) 0.0163(6) Uani 1 1 d .
H14A H 0.0809 -0.0420 -0.0331 0.020 Uiso 1 1 calc R
H14B H 0.1058 -0.0859 -0.1006 0.020 Uiso 1 1 calc R
C15 C -0.1363(2) -0.1716(2) -0.13815(15) 0.0146(5) Uani 1 1 d .
C16 C -0.0869(3) -0.2396(3) -0.07612(16) 0.0202(6) Uani 1 1 d .
H16A H -0.0248 -0.2142 -0.0378 0.024 Uiso 1 1 calc R
C17 C -0.1315(3) -0.3448(3) -0.07261(18) 0.0270(7) Uani 1 1 d .
H17A H -0.0993 -0.3901 -0.0316 0.032 Uiso 1 1 calc R
C18 C -0.2239(3) -0.3835(3) -0.12973(19) 0.0284(7) Uani 1 1 d .
H18A H -0.2539 -0.4542 -0.1268 0.034 Uiso 1 1 calc R
C19 C -0.2712(3) -0.3165(3) -0.19103(18) 0.0284(7) Uani 1 1 d .
H19A H -0.3328 -0.3426 -0.2295 0.034 Uiso 1 1 calc R
C20 C -0.2280(3) -0.2112(3) -0.19566(16) 0.0218(6) Uani 1 1 d .
H20A H -0.2601 -0.1669 -0.2372 0.026 Uiso 1 1 calc R
C21 C -0.0835(2) -0.0069(3) -0.23985(15) 0.0167(6) Uani 1 1 d .
C22 C -0.1259(3) 0.0907(3) -0.27955(16) 0.0259(7) Uani 1 1 d .
H22A H -0.1583 0.1466 -0.2608 0.031 Uiso 1 1 calc R
C23 C -0.1192(3) 0.1039(3) -0.34813(17) 0.0341(9) Uani 1 1 d .
H23A H -0.1479 0.1687 -0.3755 0.041 Uiso 1 1 calc R
C24 C -0.0704(3) 0.0217(3) -0.37538(18) 0.0334(9) Uani 1 1 d .
H24A H -0.0660 0.0312 -0.4210 0.040 Uiso 1 1 calc R
C25 C -0.0277(3) -0.0755(3) -0.33517(17) 0.0314(8) Uani 1 1 d .
H25A H 0.0056 -0.1307 -0.3538 0.038 Uiso 1 1 calc R
C26 C -0.0346(3) -0.0904(3) -0.26731(16) 0.0239(7) Uani 1 1 d .
H26A H -0.0066 -0.1558 -0.2404 0.029 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_3
As1 Au1 I1 175.504(9) .
As1 Au1 Au2 106.107(8) 3
I1 Au1 Au2 78.277(6) 3
As2 Au2 I2 168.927(10) .
As2 Au2 Au1 95.844(8) 3
I2 Au2 Au1 93.099(6) 3
C1 As1 C7 106.08(12) .
C1 As1 C13 101.36(12) .
C7 As1 C13 102.83(12) .
C1 As1 Au1 113.98(9) .
C7 As1 Au1 115.16(8) .
C13 As1 Au1 115.83(8) .
C15 As2 C21 104.71(12) .
C15 As2 C14 104.23(12) .
C21 As2 C14 101.85(12) .
C15 As2 Au2 117.04(8) .
C21 As2 Au2 115.22(9) .
C14 As2 Au2 112.13(9) .
C6 C1 C2 120.0(3) .
C6 C1 As1 119.3(2) .
C2 C1 As1 120.7(2) .
C3 C2 C1 119.9(3) .
C3 C2 H2A 120.0 .
C1 C2 H2A 120.0 .
C2 C3 C4 119.6(3) .
C2 C3 H3A 120.2 .
C4 C3 H3A 120.2 .
C5 C4 C3 120.8(3) .
C5 C4 H4A 119.6 .
C3 C4 H4A 119.6 .
C4 C5 C6 119.8(3) .
C4 C5 H5A 120.1 .
C6 C5 H5A 120.1 .
C1 C6 C5 119.9(3) .
C1 C6 H6A 120.0 .
C5 C6 H6A 120.0 .
C12 C7 C8 120.3(3) .
C12 C7 As1 118.3(2) .
C8 C7 As1 121.4(2) .
C9 C8 C7 119.3(3) .
C9 C8 H8A 120.4 .
C7 C8 H8A 120.4 .
C10 C9 C8 120.4(3) .
C10 C9 H9A 119.8 .
C8 C9 H9A 119.8 .
C9 C10 C11 120.3(3) .
C9 C10 H10A 119.9 .
C11 C10 H10A 119.9 .
C10 C11 C12 120.4(3) .
C10 C11 H11A 119.8 .
C12 C11 H11A 119.8 .
C11 C12 C7 119.3(3) .
C11 C12 H12A 120.3 .
C7 C12 H12A 120.3 .
C14 C13 As1 109.98(19) .
C14 C13 H13A 109.7 .
As1 C13 H13A 109.7 .
C14 C13 H13B 109.7 .
As1 C13 H13B 109.7 .
H13A C13 H13B 108.2 .
C13 C14 As2 111.09(19) .
C13 C14 H14A 109.4 .
As2 C14 H14A 109.4 .
C13 C14 H14B 109.4 .
As2 C14 H14B 109.4 .
H14A C14 H14B 108.0 .
C20 C15 C16 119.9(3) .
C20 C15 As2 118.8(2) .
C16 C15 As2 121.2(2) .
C17 C16 C15 119.3(3) .
C17 C16 H16A 120.4 .
C15 C16 H16A 120.4 .
C16 C17 C18 120.7(3) .
C16 C17 H17A 119.7 .
C18 C17 H17A 119.7 .
C19 C18 C17 119.6(3) .
C19 C18 H18A 120.2 .
C17 C18 H18A 120.2 .
C20 C19 C18 120.6(3) .
C20 C19 H19A 119.7 .
C18 C19 H19A 119.7 .
C19 C20 C15 119.9(3) .
C19 C20 H20A 120.1 .
C15 C20 H20A 120.1 .
C22 C21 C26 120.8(3) .
C22 C21 As2 118.5(2) .
C26 C21 As2 120.5(2) .
C21 C22 C23 119.0(3) .
C21 C22 H22A 120.5 .
C23 C22 H22A 120.5 .
C24 C23 C22 120.4(3) .
C24 C23 H23A 119.8 .
C22 C23 H23A 119.8 .
C23 C24 C25 120.3(3) .
C23 C24 H24A 119.8 .
C25 C24 H24A 119.8 .
C26 C25 C24 120.0(3) .
C26 C25 H25A 120.0 .
C24 C25 H25A 120.0 .
C25 C26 C21 119.4(3) .
C25 C26 H26A 120.3 .
C21 C26 H26A 120.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 As1 2.3571(3) .
Au1 I1 2.5585(2) .
Au1 Au2 3.08416(16) 3
Au2 As2 2.3590(3) .
Au2 I2 2.5608(2) .
Au2 Au1 3.08422(16) 3
As1 C1 1.923(3) .
As1 C7 1.928(3) .
As1 C13 1.957(3) .
As2 C15 1.920(3) .
As2 C21 1.928(3) .
As2 C14 1.947(3) .
C1 C6 1.381(4) .
C1 C2 1.398(4) .
C2 C3 1.383(4) .
C2 H2A 0.9300 .
C3 C4 1.389(5) .
C3 H3A 0.9300 .
C4 C5 1.375(5) .
C4 H4A 0.9300 .
C5 C6 1.393(5) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C12 1.395(4) .
C7 C8 1.396(4) .
C8 C9 1.390(4) .
C8 H8A 0.9300 .
C9 C10 1.378(5) .
C9 H9A 0.9300 .
C10 C11 1.384(5) .
C10 H10A 0.9300 .
C11 C12 1.388(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.516(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.390(4) .
C15 C16 1.404(4) .
C16 C17 1.381(4) .
C16 H16A 0.9300 .
C17 C18 1.388(5) .
C17 H17A 0.9300 .
C18 C19 1.384(5) .
C18 H18A 0.9300 .
C19 C20 1.379(4) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.386(4) .
C21 C26 1.388(4) .
C22 C23 1.396(4) .
C22 H22A 0.9300 .
C23 C24 1.373(5) .
C23 H23A 0.9300 .
C24 C25 1.387(5) .
C24 H24A 0.9300 .
C25 C26 1.385(4) .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
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
Au2 Au1 As1 C1 -84.43(9) 3
Au2 Au1 As1 C7 152.62(10) 3
Au2 Au1 As1 C13 32.63(10) 3
I2 Au2 As2 C15 138.47(10) .
Au1 Au2 As2 C15 -5.23(9) 3
I2 Au2 As2 C21 -97.78(10) .
Au1 Au2 As2 C21 118.52(9) 3
I2 Au2 As2 C14 18.11(11) .
Au1 Au2 As2 C14 -125.60(9) 3
C7 As1 C1 C6 120.1(2) .
C13 As1 C1 C6 -132.8(2) .
Au1 As1 C1 C6 -7.7(3) .
C7 As1 C1 C2 -61.8(3) .
C13 As1 C1 C2 45.2(3) .
Au1 As1 C1 C2 170.4(2) .
C6 C1 C2 C3 -0.4(5) .
As1 C1 C2 C3 -178.5(2) .
C1 C2 C3 C4 -0.5(5) .
C2 C3 C4 C5 0.6(5) .
C3 C4 C5 C6 0.2(5) .
C2 C1 C6 C5 1.2(5) .
As1 C1 C6 C5 179.2(3) .
C4 C5 C6 C1 -1.0(5) .
C1 As1 C7 C12 171.6(2) .
C13 As1 C7 C12 65.6(2) .
Au1 As1 C7 C12 -61.3(2) .
C1 As1 C7 C8 -9.1(3) .
C13 As1 C7 C8 -115.1(2) .
Au1 As1 C7 C8 118.0(2) .
C12 C7 C8 C9 -0.2(4) .
As1 C7 C8 C9 -179.4(2) .
C7 C8 C9 C10 -0.6(4) .
C8 C9 C10 C11 0.6(5) .
C9 C10 C11 C12 0.3(5) .
C10 C11 C12 C7 -1.1(5) .
C8 C7 C12 C11 1.0(4) .
As1 C7 C12 C11 -179.7(2) .
C1 As1 C13 C14 62.1(2) .
C7 As1 C13 C14 171.72(19) .
Au1 As1 C13 C14 -61.8(2) .
As1 C13 C14 As2 -170.71(13) .
C15 As2 C14 C13 175.20(19) .
C21 As2 C14 C13 66.5(2) .
Au2 As2 C14 C13 -57.2(2) .
C21 As2 C15 C20 -46.6(3) .
C14 As2 C15 C20 -153.2(2) .
Au2 As2 C15 C20 82.3(2) .
C21 As2 C15 C16 137.3(2) .
C14 As2 C15 C16 30.7(3) .
Au2 As2 C15 C16 -93.8(2) .
C20 C15 C16 C17 -1.1(4) .
As2 C15 C16 C17 175.0(2) .
C15 C16 C17 C18 0.3(5) .
C16 C17 C18 C19 0.6(5) .
C17 C18 C19 C20 -0.5(5) .
C18 C19 C20 C15 -0.3(5) .
C16 C15 C20 C19 1.1(4) .
As2 C15 C20 C19 -175.0(2) .
C15 As2 C21 C22 135.4(2) .
C14 As2 C21 C22 -116.3(2) .
Au2 As2 C21 C22 5.3(3) .
C15 As2 C21 C26 -48.6(3) .
C14 As2 C21 C26 59.7(3) .
Au2 As2 C21 C26 -178.6(2) .
C26 C21 C22 C23 0.3(5) .
As2 C21 C22 C23 176.3(3) .
C21 C22 C23 C24 -0.6(5) .
C22 C23 C24 C25 0.2(6) .
C23 C24 C25 C26 0.4(6) .
C24 C25 C26 C21 -0.6(5) .
C22 C21 C26 C25 0.3(5) .
As2 C21 C26 C25 -175.7(2) .
