#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:04:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178593 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/04/4070472.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_4070472
loop_
_publ_author_name
'Cinellu, Maria A.'
'Maiore, Laura'
'Minghetti, Giovanni'
'Cocco, Fabio'
'Stoccoro, Sergio'
'Zucca, Antonio'
'Manassero, Mario'
'Manassero, Carlo'
_publ_section_title
;
 Gold(III) Adducts with Chiral Pyridinyl-Oxazolines. Synthesis, Reactivity
 of the Coordinated Ligands, and Structural Characterizations
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              7015
_journal_paper_doi               10.1021/om900841b
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C11 H14 Au2 Cl6 N2 O'
_chemical_formula_weight         796.90
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             09-05-30
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                90
_cell_angle_beta                 105.200(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1030(18)
_cell_length_b                   7.7479(7)
_cell_length_c                   12.5114(12)
_cell_measurement_reflns_used    3517
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1880.6(3)
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_collection       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement
' Full-matrix least-squares  (The Personal SDP, 1991)'
_computing_structure_solution
' SHELXS-86  (Sheldrick, 1986) as implemented in The Personal SDP'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         129
_exptl_absorpt_coefficient_mu    16.42
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '  SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.814
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.626
_refine_ls_goodness_of_fit_all   0.979
_refine_ls_goodness_of_fit_obs   0.979
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_cod_data_source_file            om900841b_si_002.cif
_cod_data_source_block           compound_1[AuCl4]
_cod_original_cell_volume        1880.5(3)
_cod_database_code               4070472
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_number_total      8686
_diffrn_reflns_number_independent 4671
_r_int                           0.0254
_total_number_of_frames          1350
_time_per_frame_seconds          10
_frame_width_degrees             0.40
_detector_sample_distance_cm     6.00
_conventional_r1_(i>2\s(i))      0.030
_reflections_with_(i>2\s(i))     4172
_refine_diff_density_esd         0.573
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,-z
1/2+x,1/2+y,+z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Au1 0.67321(1) 0.0000 0.36470(2) 1.00 0.01859(5) Uani Au
Au2 0.54287(1) 0.15635(5) -0.16964(2) 1.00 0.01849(4) Uani Au
Cl1 0.6995(1) 0.1986(2) 0.5010(2) 1.00 0.0327(4) Uani Cl
Cl2 0.7165(1) 0.1756(3) 0.2570(2) 1.00 0.0339(4) Uani Cl
Cl3 0.4974(1) 0.1318(3) -0.3568(2) 1.00 0.0341(4) Uani Cl
Cl4 0.5603(1) 0.4444(2) -0.1852(2) 1.00 0.0322(4) Uani Cl
Cl5 0.5918(1) 0.1801(3) 0.0144(2) 1.00 0.0333(4) Uani Cl
Cl6 0.5287(1) -0.1333(2) -0.1523(2) 1.00 0.0310(4) Uani Cl
O1 0.6029(3) -0.4512(6) 0.2206(4) 1.00 0.028(1) Uani O
N1 0.6333(3) -0.1730(8) 0.4549(4) 1.00 0.018(1) Uani N
N11 0.6487(3) -0.1900(8) 0.2528(4) 1.00 0.020(1) Uani N
C1 0.6147(3) -0.323(1) 0.3997(5) 1.00 0.023(1) Uani C
C2 0.5900(4) -0.4589(9) 0.4464(6) 1.00 0.027(2) Uani C
C3 0.5842(4) -0.442(1) 0.5553(7) 1.00 0.033(2) Uani C
C4 0.6024(4) -0.287(1) 0.6090(6) 1.00 0.033(2) Uani C
C5 0.6269(4) -0.155(1) 0.5571(6) 1.00 0.030(2) Uani C
C11 0.6232(3) -0.323(1) 0.2877(6) 1.00 0.021(1) Uani C
C12 0.6100(4) -0.3909(9) 0.1113(6) 1.00 0.028(2) Uani C
C13 0.6505(4) -0.2203(9) 0.1354(6) 1.00 0.021(1) Uani C
C14 0.7241(4) -0.230(1) 0.1223(7) 1.00 0.032(2) Uani C
C15 0.7183(5) -0.259(1) -0.0026(7) 1.00 0.038(2) Uani C
C16 0.7671(4) -0.371(1) 0.1928(6) 1.00 0.042(2) Uani C
H1 0.5766 -0.5650 0.4053 1.00 0.0291 Uiso H
H2 0.5679 -0.5378 0.5918 1.00 0.0356 Uiso H
H3 0.5978 -0.2710 0.6837 1.00 0.0364 Uiso H
H4 0.6398 -0.0462 0.5957 1.00 0.0334 Uiso H
H5 0.5650 -0.3716 0.0608 1.00 0.0304 Uiso H
H6 0.6351 -0.4749 0.0796 1.00 0.0304 Uiso H
H7 0.6311 -0.1284 0.0841 1.00 0.0231 Uiso H
H8 0.7482 -0.1237 0.1484 1.00 0.0342 Uiso H
H9 0.6907 -0.1676 -0.0455 1.00 0.0419 Uiso H
H10 0.7639 -0.2581 -0.0149 1.00 0.0419 Uiso H
H11 0.6965 -0.3696 -0.0255 1.00 0.0419 Uiso H
H12 0.8129 -0.3719 0.1813 1.00 0.0462 Uiso H
H13 0.7702 -0.3496 0.2703 1.00 0.0462 Uiso H
H14 0.7453 -0.4825 0.1717 1.00 0.0462 Uiso H
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
AU 0 8 -2.6880 8.7980 'International Tables Vol IV Table 2.2A'
CL 0 24 0.1320 0.1590 'International Tables Vol IV Table 2.2A'
O 0 4 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 8 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 44 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 56 0.0000 0.0000 'International Tables Vol IV Table 2.2A'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 Cl2 89.4(1) 1_555 1_555 1_555 yes
Cl1 Au1 N1 94.5(2) 1_555 1_555 1_555 yes
Cl1 Au1 N11 175.3(2) 1_555 1_555 1_555 yes
Cl2 Au1 N1 176.1(2) 1_555 1_555 1_555 yes
Cl2 Au1 N11 95.1(2) 1_555 1_555 1_555 yes
N1 Au1 N11 81.0(2) 1_555 1_555 1_555 yes
Cl3 Au2 Cl4 91.3(1) 1_555 1_555 1_555 yes
Cl3 Au2 Cl5 177.9(1) 1_555 1_555 1_555 yes
Cl3 Au2 Cl6 89.4(1) 1_555 1_555 1_555 yes
Cl4 Au2 Cl5 88.4(1) 1_555 1_555 1_555 yes
Cl4 Au2 Cl6 178.4(1) 1_555 1_555 1_555 yes
Cl5 Au2 Cl6 90.9(1) 1_555 1_555 1_555 yes
C11 O1 C12 105.4(5) 1_555 1_555 1_555 yes
Au1 N1 C1 112.2(5) 1_555 1_555 1_555 yes
Au1 N1 C5 127.8(5) 1_555 1_555 1_555 yes
C1 N1 C5 120.0(7) 1_555 1_555 1_555 yes
Au1 N11 C11 113.7(5) 1_555 1_555 1_555 yes
Au1 N11 C13 137.4(5) 1_555 1_555 1_555 yes
C11 N11 C13 108.9(6) 1_555 1_555 1_555 yes
N1 C1 C2 121.9(7) 1_555 1_555 1_555 yes
N1 C1 C11 113.8(7) 1_555 1_555 1_555 yes
C2 C1 C11 124.2(7) 1_555 1_555 1_555 yes
C1 C2 C3 118.7(7) 1_555 1_555 1_555 yes
C1 C2 H1 120.7 1_555 1_555 1_555 yes
C3 C2 H1 120.7 1_555 1_555 1_555 yes
C2 C3 C4 118.2(8) 1_555 1_555 1_555 yes
C2 C3 H2 120.9 1_555 1_555 1_555 yes
C4 C3 H2 120.9 1_555 1_555 1_555 yes
C3 C4 C5 120.1(8) 1_555 1_555 1_555 yes
C3 C4 H3 119.9 1_555 1_555 1_555 yes
C5 C4 H3 119.9 1_555 1_555 1_555 yes
N1 C5 C4 121.0(7) 1_555 1_555 1_555 yes
N1 C5 H4 119.5 1_555 1_555 1_555 yes
C4 C5 H4 119.5 1_555 1_555 1_555 yes
O1 C11 N11 118.9(7) 1_555 1_555 1_555 yes
O1 C11 C1 121.9(7) 1_555 1_555 1_555 yes
N11 C11 C1 119.2(7) 1_555 1_555 1_555 yes
O1 C12 C13 105.2(5) 1_555 1_555 1_555 yes
O1 C12 H5 110.5 1_555 1_555 1_555 yes
O1 C12 H6 110.5 1_555 1_555 1_555 yes
C13 C12 H5 110.5 1_555 1_555 1_555 yes
C13 C12 H6 110.5 1_555 1_555 1_555 yes
H5 C12 H6 109.5 1_555 1_555 1_555 yes
N11 C13 C12 100.3(6) 1_555 1_555 1_555 yes
N11 C13 C14 112.7(5) 1_555 1_555 1_555 yes
N11 C13 H7 115.2 1_555 1_555 1_555 yes
C12 C13 C14 114.3(6) 1_555 1_555 1_555 yes
C12 C13 H7 113.6 1_555 1_555 1_555 yes
C14 C13 H7 101.4 1_555 1_555 1_555 yes
C13 C14 C15 107.1(6) 1_555 1_555 1_555 yes
C13 C14 C16 113.0(7) 1_555 1_555 1_555 yes
C13 C14 H8 109.3 1_555 1_555 1_555 yes
C15 C14 C16 111.2(7) 1_555 1_555 1_555 yes
C15 C14 H8 111.1 1_555 1_555 1_555 yes
C16 C14 H8 105.1 1_555 1_555 1_555 yes
C14 C15 H9 109.5 1_555 1_555 1_555 yes
C14 C15 H10 109.5 1_555 1_555 1_555 yes
C14 C15 H11 109.5 1_555 1_555 1_555 yes
H9 C15 H10 109.5 1_555 1_555 1_555 yes
H9 C15 H11 109.5 1_555 1_555 1_555 yes
H10 C15 H11 109.5 1_555 1_555 1_555 yes
C14 C16 H12 109.5 1_555 1_555 1_555 yes
C14 C16 H13 109.5 1_555 1_555 1_555 yes
C14 C16 H14 109.5 1_555 1_555 1_555 yes
H12 C16 H13 109.5 1_555 1_555 1_555 yes
H12 C16 H14 109.5 1_555 1_555 1_555 yes
H13 C16 H14 109.5 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.255(2) 1_555 1_555 yes
Au1 Cl2 2.245(2) 1_555 1_555 yes
Au1 N1 2.047(6) 1_555 1_555 yes
Au1 N11 2.002(6) 1_555 1_555 yes
Au2 Cl3 2.288(2) 1_555 1_555 yes
Au2 Cl4 2.275(2) 1_555 1_555 yes
Au2 Cl5 2.262(2) 1_555 1_555 yes
Au2 Cl6 2.280(2) 1_555 1_555 yes
O1 C11 1.295(9) 1_555 1_555 yes
O1 C12 1.486(10) 1_555 1_555 yes
N1 C1 1.354(10) 1_555 1_555 yes
N1 C5 1.326(10) 1_555 1_555 yes
N11 C11 1.278(10) 1_555 1_555 yes
N11 C13 1.497(9) 1_555 1_555 yes
C1 C2 1.359(11) 1_555 1_555 yes
C1 C11 1.455(10) 1_555 1_555 yes
C2 C3 1.403(12) 1_555 1_555 yes
C2 H1 0.970 1_555 1_555 yes
C3 C4 1.383(11) 1_555 1_555 yes
C3 H2 0.970 1_555 1_555 yes
C4 C5 1.372(12) 1_555 1_555 yes
C4 H3 0.970 1_555 1_555 yes
C5 H4 0.970 1_555 1_555 yes
C12 C13 1.540(10) 1_555 1_555 yes
C12 H5 0.970 1_555 1_555 yes
C12 H6 0.970 1_555 1_555 yes
C13 C14 1.534(12) 1_555 1_555 yes
C13 H7 0.970 1_555 1_555 yes
C14 C15 1.552(12) 1_555 1_555 yes
C14 C16 1.522(12) 1_555 1_555 yes
C14 H8 0.970 1_555 1_555 yes
C15 H9 0.970 1_555 1_555 yes
C15 H10 0.970 1_555 1_555 yes
C15 H11 0.970 1_555 1_555 yes
C16 H12 0.970 1_555 1_555 yes
C16 H13 0.970 1_555 1_555 yes
C16 H14 0.970 1_555 1_555 yes
