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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/00/7030061.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_7030061
loop_
_publ_author_name
'Mirzadeh, Nedaossadat'
'Drumm, Daniel W.'
'Wagler, Jörg'
'Russo, Salvy P.'
'Bhargava, Suresh'
_publ_section_title
;
 Different solvates of the dinuclear cyclometallated gold(I) complex
 [Au2(μ-2-C6H4AsMe2)2]: a computational study insight into
 solvent-effected optical properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12883
_journal_page_last               12890
_journal_paper_doi               10.1039/c3dt50219h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C16 H20 As2 Au2, C H2 Cl2'
_chemical_formula_sum            'C17 H22 As2 Au2 Cl2'
_chemical_formula_weight         841.02
_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                87.536(3)
_cell_angle_beta                 67.466(3)
_cell_angle_gamma                68.565(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3156(3)
_cell_length_b                   11.3309(4)
_cell_length_c                   11.4462(4)
_cell_measurement_reflns_used    26808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.38
_cell_measurement_theta_min      1.94
_cell_volume                     1032.12(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP32 (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'omega scans'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36882
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    17.635
_exptl_absorpt_correction_T_max  0.5352
_exptl_absorpt_correction_T_min  0.1190
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.899
_refine_diff_density_min         -2.097
_refine_diff_density_rms         0.253
_refine_ls_extinction_coef       0.0054(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0315
_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)+(0.0339P)²+5.9046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                6506
_reflns_number_total             7169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50219h.cif
_cod_data_source_block           neda_fg_01202
_cod_original_cell_volume        1032.12(6)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030061
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.03226(2) 1.042815(15) 0.105898(15) 0.01311(5) Uani 1 1 d . . .
Au2 Au 1.029605(19) 1.071987(15) 0.387305(15) 0.01352(5) Uani 1 1 d . . .
As1 As 1.15062(6) 0.81557(4) 0.10919(4) 0.01405(9) Uani 1 1 d . . .
As2 As 0.72775(5) 1.15880(4) 0.47884(4) 0.01342(9) Uani 1 1 d . . .
C1 C 1.1396(5) 0.7091(4) -0.0125(4) 0.0143(7) Uani 1 1 d . . .
C2 C 1.2072(7) 0.5764(5) -0.0111(5) 0.0216(9) Uani 1 1 d . . .
H2 H 1.2560 0.5423 0.0482 0.026 Uiso 1 1 calc R . .
C3 C 1.2035(7) 0.4948(5) -0.0955(5) 0.0256(10) Uani 1 1 d . . .
H3 H 1.2502 0.4050 -0.0948 0.031 Uiso 1 1 calc R . .
C4 C 1.1304(7) 0.5462(5) -0.1814(5) 0.0251(10) Uani 1 1 d . . .
H4 H 1.1271 0.4911 -0.2398 0.030 Uiso 1 1 calc R . .
C5 C 1.0623(7) 0.6778(5) -0.1818(5) 0.0222(9) Uani 1 1 d . . .
H5 H 1.0115 0.7106 -0.2403 0.027 Uiso 1 1 calc R . .
C6 C 1.0656(5) 0.7642(4) -0.0994(4) 0.0140(7) Uani 1 1 d . . .
C7 C 1.3861(6) 0.7409(5) 0.0829(6) 0.0243(10) Uani 1 1 d . . .
H7A H 1.4198 0.6486 0.0864 0.036 Uiso 1 1 calc R . .
H7B H 1.4028 0.7789 0.1496 0.036 Uiso 1 1 calc R . .
H7C H 1.4545 0.7576 -0.0006 0.036 Uiso 1 1 calc R . .
C8 C 1.0476(8) 0.7572(5) 0.2710(5) 0.0258(10) Uani 1 1 d . . .
H8A H 1.1223 0.6713 0.2752 0.039 Uiso 1 1 calc R . .
H8B H 0.9401 0.7554 0.2784 0.039 Uiso 1 1 calc R . .
H8C H 1.0286 0.8156 0.3409 0.039 Uiso 1 1 calc R . .
C9 C 0.6194(6) 1.1019(4) 0.6386(4) 0.0151(7) Uani 1 1 d . . .
C10 C 0.4436(6) 1.1619(5) 0.7006(4) 0.0178(8) Uani 1 1 d . . .
H10 H 0.3833 1.2292 0.6647 0.021 Uiso 1 1 calc R . .
C11 C 0.3591(6) 1.1232(5) 0.8132(5) 0.0208(9) Uani 1 1 d . . .
H11 H 0.2409 1.1651 0.8563 0.025 Uiso 1 1 calc R . .
C12 C 0.4483(6) 1.0220(5) 0.8635(4) 0.0197(8) Uani 1 1 d . . .
H12 H 0.3904 0.9931 0.9397 0.024 Uiso 1 1 calc R . .
C13 C 0.6211(6) 0.9639(5) 0.8023(5) 0.0187(8) Uani 1 1 d . . .
H13 H 0.6796 0.8955 0.8382 0.022 Uiso 1 1 calc R . .
C14 C 0.7136(6) 1.0021(4) 0.6890(4) 0.0151(7) Uani 1 1 d . . .
C15 C 0.6225(7) 1.1235(7) 0.3759(5) 0.0298(12) Uani 1 1 d . . .
H15A H 0.6594 1.0310 0.3578 0.045 Uiso 1 1 calc R . .
H15B H 0.6544 1.1609 0.2957 0.045 Uiso 1 1 calc R . .
H15C H 0.5003 1.1606 0.4218 0.045 Uiso 1 1 calc R . .
C16 C 0.6257(8) 1.3430(5) 0.5129(7) 0.0326(13) Uani 1 1 d . . .
H16A H 0.5032 1.3702 0.5491 0.049 Uiso 1 1 calc R . .
H16B H 0.6615 1.3807 0.4333 0.049 Uiso 1 1 calc R . .
H16C H 0.6608 1.3714 0.5734 0.049 Uiso 1 1 calc R . .
C17 C 0.7636(11) 0.6402(10) 0.6578(4) 0.053(2) Uani 0.822(6) 1 d PD A 1
H17A H 0.8647 0.5934 0.6754 0.064 Uiso 0.822(6) 1 calc PR A 1
H17B H 0.7316 0.7326 0.6781 0.064 Uiso 0.822(6) 1 calc PR A 1
Cl1 Cl 0.8083(5) 0.6065(5) 0.4951(3) 0.0562(11) Uani 0.822(6) 1 d PD A 1
Cl2 Cl 0.5971(3) 0.5934(3) 0.7538(2) 0.0525(8) Uani 0.822(6) 1 d PD A 1
C17A C 0.813(6) 0.671(4) 0.6115(14) 0.053(2) Uani 0.178(6) 1 d PD A 2
H17C H 0.7593 0.7645 0.6147 0.064 Uiso 0.178(6) 1 calc PR A 2
H17D H 0.9293 0.6492 0.6032 0.064 Uiso 0.178(6) 1 calc PR A 2
Cl1A Cl 0.813(4) 0.595(2) 0.4790(10) 0.053(2) Uani 0.178(6) 1 d PD A 2
Cl2A Cl 0.700(2) 0.6191(11) 0.7533(10) 0.053(2) Uani 0.178(6) 1 d PD A 2
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_1
_geom_angle_site_symmetry_3
C6 Au1 As1 178.88(12) 2_775 .
C6 Au1 Au1 98.54(12) 2_775 2_775
As1 Au1 Au1 80.778(13) . 2_775
C6 Au1 Au2 93.88(12) 2_775 .
As1 Au1 Au2 87.032(12) . .
Au1 Au1 Au2 159.407(9) 2_775 .
C14 Au2 As2 179.49(13) 2_776 .
C14 Au2 Au2 98.92(13) 2_776 2_776
As2 Au2 Au2 80.643(13) . 2_776
C14 Au2 Au1 89.83(12) 2_776 .
As2 Au2 Au1 90.667(12) . .
Au2 Au2 Au1 135.232(9) 2_776 .
C1 As1 C7 102.5(2) . .
C1 As1 C8 103.1(2) . .
C7 As1 C8 101.1(3) . .
C1 As1 Au1 116.95(13) . .
C7 As1 Au1 116.90(17) . .
C8 As1 Au1 114.12(17) . .
C15 As2 C9 101.7(2) . .
C15 As2 C16 102.4(3) . .
C9 As2 C16 103.7(2) . .
C15 As2 Au2 115.48(18) . .
C9 As2 Au2 116.75(13) . .
C16 As2 Au2 114.86(19) . .
C2 C1 C6 121.7(4) . .
C2 C1 As1 117.6(3) . .
C6 C1 As1 120.7(3) . .
C3 C2 C1 120.6(5) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C2 C3 C4 119.1(5) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 120.2(5) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 122.7(5) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 115.7(4) . .
C5 C6 Au1 121.3(3) . 2_775
C1 C6 Au1 123.0(3) . 2_775
As1 C7 H7A 109.5 . .
As1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
As1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
As1 C8 H8A 109.5 . .
As1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
As1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 121.7(4) . .
C10 C9 As2 117.5(3) . .
C14 C9 As2 120.8(3) . .
C11 C10 C9 120.1(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 119.6(4) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.0(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 122.6(4) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C9 116.1(4) . .
C13 C14 Au2 121.3(3) . 2_776
C9 C14 Au2 122.4(3) . 2_776
As2 C15 H15A 109.5 . .
As2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
As2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
As2 C16 H16A 109.5 . .
As2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
As2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Cl2 C17 Cl1 109.5(5) . .
Cl2 C17 H17A 109.8 . .
Cl1 C17 H17A 109.8 . .
Cl2 C17 H17B 109.8 . .
Cl1 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
Cl1A C17A Cl2A 109.5(5) . .
Cl1A C17A H17C 109.8 . .
Cl2A C17A H17C 109.8 . .
Cl1A C17A H17D 109.8 . .
Cl2A C17A H17D 109.8 . .
H17C C17A H17D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C6 2.049(4) 2_775
Au1 As1 2.4074(5) .
Au1 Au1 2.9875(3) 2_775
Au1 Au2 3.2418(2) .
Au2 C14 2.046(5) 2_776
Au2 As2 2.4045(5) .
Au2 Au2 2.9709(3) 2_776
As1 C1 1.937(4) .
As1 C7 1.944(5) .
As1 C8 1.945(5) .
As2 C15 1.930(5) .
As2 C9 1.934(5) .
As2 C16 1.936(5) .
C1 C2 1.404(6) .
C1 C6 1.417(6) .
C2 C3 1.383(7) .
C2 H2 0.9500 .
C3 C4 1.395(8) .
C3 H3 0.9500 .
C4 C5 1.392(7) .
C4 H4 0.9500 .
C5 C6 1.405(6) .
C5 H5 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.409(6) .
C9 C14 1.410(6) .
C10 C11 1.379(7) .
C10 H10 0.9500 .
C11 C12 1.396(7) .
C11 H11 0.9500 .
C12 C13 1.385(7) .
C12 H12 0.9500 .
C13 C14 1.407(6) .
C13 H13 0.9500 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 Cl2 1.771(6) .
C17 Cl1 1.771(6) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17A Cl1A 1.771(6) .
C17A Cl2A 1.771(6) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
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_4
C6 Au1 Au2 C14 -112.55(18) 2_775 2_776
As1 Au1 Au2 C14 66.78(13) . 2_776
Au1 Au1 Au2 C14 120.33(13) 2_775 2_776
C6 Au1 Au2 As2 67.57(12) 2_775 .
As1 Au1 Au2 As2 -113.093(16) . .
Au1 Au1 Au2 As2 -59.55(3) 2_775 .
C6 Au1 Au2 Au2 144.91(12) 2_775 2_776
As1 Au1 Au2 Au2 -35.751(17) . 2_776
Au1 Au1 Au2 Au2 17.79(3) 2_775 2_776
Au1 Au1 As1 C1 -0.78(15) 2_775 .
Au2 Au1 As1 C1 162.57(15) . .
Au1 Au1 As1 C7 121.21(19) 2_775 .
Au2 Au1 As1 C7 -75.44(19) . .
Au1 Au1 As1 C8 -121.2(2) 2_775 .
Au2 Au1 As1 C8 42.2(2) . .
Au2 Au2 As2 C15 -116.3(2) 2_776 .
Au1 Au2 As2 C15 19.5(2) . .
Au2 Au2 As2 C9 3.17(15) 2_776 .
Au1 Au2 As2 C9 139.03(15) . .
Au2 Au2 As2 C16 124.8(2) 2_776 .
Au1 Au2 As2 C16 -99.3(2) . .
C7 As1 C1 C2 51.2(4) . .
C8 As1 C1 C2 -53.5(4) . .
Au1 As1 C1 C2 -179.6(3) . .
C7 As1 C1 C6 -128.9(4) . .
C8 As1 C1 C6 126.4(4) . .
Au1 As1 C1 C6 0.4(4) . .
C6 C1 C2 C3 0.0(8) . .
As1 C1 C2 C3 180.0(4) . .
C1 C2 C3 C4 -0.5(8) . .
C2 C3 C4 C5 0.0(9) . .
C3 C4 C5 C6 1.0(9) . .
C4 C5 C6 C1 -1.5(7) . .
C4 C5 C6 Au1 178.8(4) . 2_775
C2 C1 C6 C5 0.9(7) . .
As1 C1 C6 C5 -179.0(4) . .
C2 C1 C6 Au1 -179.3(4) . 2_775
As1 C1 C6 Au1 0.7(5) . 2_775
C15 As2 C9 C10 -60.2(4) . .
C16 As2 C9 C10 45.8(4) . .
Au2 As2 C9 C10 173.2(3) . .
C15 As2 C9 C14 118.5(4) . .
C16 As2 C9 C14 -135.4(4) . .
Au2 As2 C9 C14 -8.1(4) . .
C14 C9 C10 C11 -0.3(7) . .
As2 C9 C10 C11 178.4(4) . .
C9 C10 C11 C12 -1.7(7) . .
C10 C11 C12 C13 2.0(8) . .
C11 C12 C13 C14 -0.3(8) . .
C12 C13 C14 C9 -1.6(7) . .
C12 C13 C14 Au2 172.8(4) . 2_776
C10 C9 C14 C13 1.9(7) . .
As2 C9 C14 C13 -176.8(3) . .
C10 C9 C14 Au2 -172.5(3) . 2_776
As2 C9 C14 Au2 8.9(5) . 2_776
