#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328258.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_4328258
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 Cl2'
_chemical_formula_sum            'C26 H24 As2 Au2 Cl2'
_chemical_formula_weight         951.13
_chemical_name_common            α-Au2[1,2bis(diphenylarsine)ethane]Cl2
_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                 109.766(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7185(5)
_cell_length_b                   11.2726(5)
_cell_length_c                   19.1425(7)
_cell_measurement_reflns_used    7341
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.528
_cell_measurement_theta_min      2.325
_cell_volume                     2582.77(18)
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32068
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    14.110
_exptl_absorpt_correction_T_max  0.244
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0174
_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)+(0.0133P)²+2.6121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0386
_reflns_number_gt                5251
_reflns_number_total             5954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022165_si_001_1.cif
_cod_data_source_block           sh182
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4328258
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 0.353419(10) 0.023986(11) 0.079902(7) 0.01487(4) Uani 1 1 d .
Au2 Au -0.169623(10) 0.139722(11) -0.101860(7) 0.01352(3) Uani 1 1 d .
As1 As 0.29006(3) 0.07011(3) -0.046653(17) 0.01366(7) Uani 1 1 d .
As2 As -0.08834(3) -0.01888(3) -0.143871(17) 0.01277(7) Uani 1 1 d .
Cl1 Cl 0.42747(7) -0.02234(8) 0.20388(4) 0.01962(17) Uani 1 1 d .
Cl2 Cl -0.22591(8) 0.30388(8) -0.05352(5) 0.02446(18) Uani 1 1 d .
C1 C 0.3234(3) -0.0512(3) -0.10672(18) 0.0156(7) Uani 1 1 d .
C2 C 0.3910(3) -0.1454(3) -0.0717(2) 0.0208(7) Uani 1 1 d .
H2A H 0.4169 -0.1510 -0.0202 0.025 Uiso 1 1 calc R
C3 C 0.4194(3) -0.2307(3) -0.1140(2) 0.0293(9) Uani 1 1 d .
H3A H 0.4662 -0.2929 -0.0907 0.035 Uiso 1 1 calc R
C4 C 0.3788(3) -0.2244(3) -0.1909(2) 0.0289(9) Uani 1 1 d .
H4A H 0.3980 -0.2825 -0.2189 0.035 Uiso 1 1 calc R
C5 C 0.3100(3) -0.1322(3) -0.2256(2) 0.0257(8) Uani 1 1 d .
H5A H 0.2823 -0.1285 -0.2772 0.031 Uiso 1 1 calc R
C6 C 0.2817(3) -0.0445(3) -0.18395(19) 0.0184(7) Uani 1 1 d .
H6A H 0.2353 0.0179 -0.2074 0.022 Uiso 1 1 calc R
C7 C 0.3484(3) 0.2144(3) -0.07341(17) 0.0145(7) Uani 1 1 d .
C8 C 0.4190(3) 0.2114(3) -0.11553(18) 0.0177(7) Uani 1 1 d .
H8A H 0.4363 0.1393 -0.1327 0.021 Uiso 1 1 calc R
C9 C 0.4636(3) 0.3161(3) -0.13196(19) 0.0215(7) Uani 1 1 d .
H9A H 0.5107 0.3143 -0.1600 0.026 Uiso 1 1 calc R
C10 C 0.4376(3) 0.4233(3) -0.1062(2) 0.0255(8) Uani 1 1 d .
H10A H 0.4672 0.4933 -0.1174 0.031 Uiso 1 1 calc R
C11 C 0.3685(3) 0.4275(3) -0.0644(2) 0.0272(8) Uani 1 1 d .
H11A H 0.3513 0.4999 -0.0476 0.033 Uiso 1 1 calc R
C12 C 0.3241(3) 0.3227(3) -0.0471(2) 0.0240(8) Uani 1 1 d .
H12A H 0.2784 0.3251 -0.0181 0.029 Uiso 1 1 calc R
C13 C 0.1283(3) 0.0874(3) -0.09358(18) 0.0170(7) Uani 1 1 d .
H13A H 0.1015 0.1497 -0.0690 0.020 Uiso 1 1 calc R
H13B H 0.1107 0.1094 -0.1453 0.020 Uiso 1 1 calc R
C14 C 0.0710(3) -0.0286(3) -0.08841(18) 0.0160(7) Uani 1 1 d .
H14A H 0.0822 -0.0461 -0.0368 0.019 Uiso 1 1 calc R
H14B H 0.1038 -0.0924 -0.1081 0.019 Uiso 1 1 calc R
C15 C -0.0892(3) -0.0030(3) -0.24413(18) 0.0159(7) Uani 1 1 d .
C16 C -0.1375(3) 0.0957(3) -0.28469(19) 0.0215(7) Uani 1 1 d .
H16A H -0.1730 0.1514 -0.2645 0.026 Uiso 1 1 calc R
C17 C -0.1333(3) 0.1124(3) -0.3553(2) 0.0272(8) Uani 1 1 d .
H17A H -0.1672 0.1784 -0.3829 0.033 Uiso 1 1 calc R
C18 C -0.0792(3) 0.0316(3) -0.3844(2) 0.0285(9) Uani 1 1 d .
H18A H -0.0755 0.0438 -0.4316 0.034 Uiso 1 1 calc R
C19 C -0.0296(3) -0.0689(4) -0.3441(2) 0.0288(9) Uani 1 1 d .
H19A H 0.0071 -0.1234 -0.3641 0.035 Uiso 1 1 calc R
C20 C -0.0358(3) -0.0865(3) -0.27376(19) 0.0228(8) Uani 1 1 d .
H20A H -0.0043 -0.1539 -0.2467 0.027 Uiso 1 1 calc R
C21 C -0.1457(3) -0.1749(3) -0.13696(18) 0.0145(6) Uani 1 1 d .
C22 C -0.0935(3) -0.2479(3) -0.07651(19) 0.0223(7) Uani 1 1 d .
H22A H -0.0269 -0.2247 -0.0405 0.027 Uiso 1 1 calc R
C23 C -0.1424(3) -0.3566(3) -0.0706(2) 0.0285(9) Uani 1 1 d .
H23A H -0.1077 -0.4065 -0.0308 0.034 Uiso 1 1 calc R
C24 C -0.2420(3) -0.3906(3) -0.1235(2) 0.0251(8) Uani 1 1 d .
H24A H -0.2750 -0.4622 -0.1184 0.030 Uiso 1 1 calc R
C25 C -0.2924(3) -0.3185(3) -0.1838(2) 0.0244(8) Uani 1 1 d .
H25A H -0.3586 -0.3422 -0.2198 0.029 Uiso 1 1 calc R
C26 C -0.2445(3) -0.2109(3) -0.19072(19) 0.0204(7) Uani 1 1 d .
H26A H -0.2787 -0.1626 -0.2315 0.025 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'
Cl Cl 0.1484 0.1585 '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
Cl1 Au1 As1 176.18(2) .
Cl1 Au1 Au2 77.89(2) 3
As1 Au1 Au2 105.069(9) 3
Cl2 Au2 As2 172.52(3) .
Cl2 Au2 Au1 94.17(2) 3
As2 Au2 Au1 91.872(10) 3
C1 As1 C7 104.96(14) .
C1 As1 C13 101.92(14) .
C7 As1 C13 103.53(14) .
C1 As1 Au1 113.11(10) .
C7 As1 Au1 115.73(9) .
C13 As1 Au1 115.99(10) .
C15 As2 C21 106.19(14) .
C15 As2 C14 101.70(14) .
C21 As2 C14 105.07(14) .
C15 As2 Au2 114.71(10) .
C21 As2 Au2 116.92(9) .
C14 As2 Au2 110.78(10) .
C2 C1 C6 120.4(3) .
C2 C1 As1 118.7(3) .
C6 C1 As1 120.9(2) .
C1 C2 C3 119.4(3) .
C1 C2 H2A 120.3 .
C3 C2 H2A 120.3 .
C2 C3 C4 120.6(4) .
C2 C3 H3A 119.7 .
C4 C3 H3A 119.7 .
C5 C4 C3 119.9(3) .
C5 C4 H4A 120.0 .
C3 C4 H4A 120.0 .
C4 C5 C6 120.3(4) .
C4 C5 H5A 119.9 .
C6 C5 H5A 119.9 .
C1 C6 C5 119.3(3) .
C1 C6 H6A 120.3 .
C5 C6 H6A 120.3 .
C8 C7 C12 119.7(3) .
C8 C7 As1 121.0(2) .
C12 C7 As1 119.3(2) .
C9 C8 C7 120.1(3) .
C9 C8 H8A 119.9 .
C7 C8 H8A 119.9 .
C8 C9 C10 119.6(3) .
C8 C9 H9A 120.2 .
C10 C9 H9A 120.2 .
C11 C10 C9 120.9(3) .
C11 C10 H10A 119.6 .
C9 C10 H10A 119.6 .
C10 C11 C12 119.9(3) .
C10 C11 H11A 120.0 .
C12 C11 H11A 120.0 .
C11 C12 C7 119.8(3) .
C11 C12 H12A 120.1 .
C7 C12 H12A 120.1 .
C14 C13 As1 109.8(2) .
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 110.5(2) .
C13 C14 H14A 109.5 .
As2 C14 H14A 109.5 .
C13 C14 H14B 109.5 .
As2 C14 H14B 109.5 .
H14A C14 H14B 108.1 .
C16 C15 C20 120.3(3) .
C16 C15 As2 119.2(3) .
C20 C15 As2 120.4(3) .
C15 C16 C17 120.2(3) .
C15 C16 H16A 119.9 .
C17 C16 H16A 119.9 .
C18 C17 C16 119.9(4) .
C18 C17 H17A 120.1 .
C16 C17 H17A 120.1 .
C17 C18 C19 120.7(3) .
C17 C18 H18A 119.7 .
C19 C18 H18A 119.7 .
C20 C19 C18 119.3(4) .
C20 C19 H19A 120.3 .
C18 C19 H19A 120.3 .
C19 C20 C15 119.6(3) .
C19 C20 H20A 120.2 .
C15 C20 H20A 120.2 .
C26 C21 C22 120.0(3) .
C26 C21 As2 119.0(2) .
C22 C21 As2 120.8(3) .
C21 C22 C23 119.1(3) .
C21 C22 H22A 120.5 .
C23 C22 H22A 120.5 .
C24 C23 C22 120.5(4) .
C24 C23 H23A 119.7 .
C22 C23 H23A 119.7 .
C25 C24 C23 120.0(3) .
C25 C24 H24A 120.0 .
C23 C24 H24A 120.0 .
C24 C25 C26 120.1(3) .
C24 C25 H25A 119.9 .
C26 C25 H25A 119.9 .
C21 C26 C25 120.2(3) .
C21 C26 H26A 119.9 .
C25 C26 H26A 119.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Cl1 2.2978(8) .
Au1 As1 2.3384(3) .
Au1 Au2 3.11628(19) 3
Au2 Cl2 2.2893(8) .
Au2 As2 2.3397(3) .
Au2 Au1 3.1163(2) 3
As1 C1 1.925(3) .
As1 C7 1.927(3) .
As1 C13 1.956(3) .
As2 C15 1.924(3) .
As2 C21 1.925(3) .
As2 C14 1.947(3) .
C1 C2 1.387(5) .
C1 C6 1.394(5) .
C2 C3 1.381(5) .
C2 H2A 0.9300 .
C3 C4 1.387(6) .
C3 H3A 0.9300 .
C4 C5 1.376(5) .
C4 H4A 0.9300 .
C5 C6 1.393(5) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 C8 1.395(4) .
C7 C12 1.396(5) .
C8 C9 1.391(5) .
C8 H8A 0.9300 .
C9 C10 1.387(5) .
C9 H9A 0.9300 .
C10 C11 1.376(5) .
C10 H10A 0.9300 .
C11 C12 1.397(5) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C14 1.516(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.377(5) .
C15 C20 1.389(5) .
C16 C17 1.383(5) .
C16 H16A 0.9300 .
C17 C18 1.369(5) .
C17 H17A 0.9300 .
C18 C19 1.395(6) .
C18 H18A 0.9300 .
C19 C20 1.389(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C26 1.389(5) .
C21 C22 1.392(5) .
C22 C23 1.395(5) .
C22 H22A 0.9300 .
C23 C24 1.381(6) .
C23 H23A 0.9300 .
C24 C25 1.380(5) .
C24 H24A 0.9300 .
C25 C26 1.383(5) .
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 -82.54(11) 3
Au2 Au1 As1 C7 156.31(10) 3
Au2 Au1 As1 C13 34.71(11) 3
Au1 Au2 As2 C15 117.88(11) 3
Au1 Au2 As2 C21 -7.42(11) 3
Au1 Au2 As2 C14 -127.71(10) 3
C7 As1 C1 C2 119.6(3) .
C13 As1 C1 C2 -132.7(3) .
Au1 As1 C1 C2 -7.5(3) .
C7 As1 C1 C6 -59.8(3) .
C13 As1 C1 C6 47.9(3) .
Au1 As1 C1 C6 173.2(2) .
C6 C1 C2 C3 2.0(5) .
As1 C1 C2 C3 -177.4(3) .
C1 C2 C3 C4 -1.6(5) .
C2 C3 C4 C5 0.3(6) .
C3 C4 C5 C6 0.6(5) .
C2 C1 C6 C5 -1.1(5) .
As1 C1 C6 C5 178.3(3) .
C4 C5 C6 C1 -0.2(5) .
C1 As1 C7 C8 -12.1(3) .
C13 As1 C7 C8 -118.6(3) .
Au1 As1 C7 C8 113.4(2) .
C1 As1 C7 C12 171.1(3) .
C13 As1 C7 C12 64.6(3) .
Au1 As1 C7 C12 -63.4(3) .
C12 C7 C8 C9 -0.8(5) .
As1 C7 C8 C9 -177.6(2) .
C7 C8 C9 C10 0.0(5) .
C8 C9 C10 C11 0.3(5) .
C9 C10 C11 C12 0.3(6) .
C10 C11 C12 C7 -1.1(6) .
C8 C7 C12 C11 1.4(5) .
As1 C7 C12 C11 178.2(3) .
C1 As1 C13 C14 61.8(2) .
C7 As1 C13 C14 170.6(2) .
Au1 As1 C13 C14 -61.6(2) .
As1 C13 C14 As2 -173.93(15) .
C15 As2 C14 C13 65.8(2) .
C21 As2 C14 C13 176.3(2) .
Au2 As2 C14 C13 -56.5(2) .
C21 As2 C15 C16 129.6(3) .
C14 As2 C15 C16 -120.8(3) .
Au2 As2 C15 C16 -1.2(3) .
C21 As2 C15 C20 -54.3(3) .
C14 As2 C15 C20 55.3(3) .
Au2 As2 C15 C20 174.9(2) .
C20 C15 C16 C17 0.1(5) .
As2 C15 C16 C17 176.2(3) .
C15 C16 C17 C18 -1.2(6) .
C16 C17 C18 C19 1.1(6) .
C17 C18 C19 C20 0.1(6) .
C18 C19 C20 C15 -1.2(6) .
C16 C15 C20 C19 1.1(5) .
As2 C15 C20 C19 -175.0(3) .
C15 As2 C21 C26 -49.5(3) .
C14 As2 C21 C26 -156.8(3) .
Au2 As2 C21 C26 79.9(3) .
C15 As2 C21 C22 134.8(3) .
C14 As2 C21 C22 27.5(3) .
Au2 As2 C21 C22 -95.7(3) .
C26 C21 C22 C23 -0.6(5) .
As2 C21 C22 C23 175.1(3) .
C21 C22 C23 C24 -0.8(5) .
C22 C23 C24 C25 1.8(6) .
C23 C24 C25 C26 -1.3(5) .
C22 C21 C26 C25 1.0(5) .
As2 C21 C26 C25 -174.7(3) .
C24 C25 C26 C21 -0.1(5) .
