#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010071.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_7010071
loop_
_publ_author_name
'Jiang, Feilong'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Aurophilic attractions: one cation, [Au{C(OMe)NMeH}2]+, but three
 different structural arrangements in the solid state salts
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4098
_journal_paper_doi               10.1039/b005684g
_journal_year                    2000
_chemical_formula_sum            'C13 H14 Au Cl2 N3 O5'
_chemical_formula_weight         560.14
_chemical_name_common            '[Au(CH3OCNHCH3)2][C7Cl2NO3]'
_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                75.6230(10)
_cell_angle_beta                 68.2100(10)
_cell_angle_gamma                89.0390(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3330(5)
_cell_length_b                   9.4169(5)
_cell_length_c                   10.4907(6)
_cell_measurement_reflns_used    4307
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.2
_cell_volume                     826.40(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5.03, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11590
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    9.254
_exptl_absorpt_correction_T_max  0.7687
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;SADABS, Sheldrick, G.M. An empirical absorption correction program based 
 on the method of Blessing, R. H., Acta Cryst. (1995). A51, 33-38.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0280
_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)+(0.0175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                4195
_reflns_number_total             5138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005684g.txt
_cod_data_source_block           mn1032
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010071
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 0.631951(19) 0.388569(18) 0.968777(19) 0.01406(4) Uani 1 1 d . . .
O1 O 0.7979(3) 0.5367(3) 0.6584(3) 0.0193(6) Uani 1 1 d . . .
O2 O 0.6136(3) 0.4026(3) 1.2574(3) 0.0178(6) Uani 1 1 d . . .
N1 N 0.6355(4) 0.3509(4) 0.6997(4) 0.0180(7) Uani 1 1 d D . .
H1 H 0.565(4) 0.275(3) 0.758(4) 0.028(13) Uiso 1 1 d D . .
N2 N 0.4656(4) 0.2206(4) 1.2648(4) 0.0175(7) Uani 1 1 d D . .
H2 H 0.419(6) 0.181(5) 1.218(5) 0.052(17) Uiso 1 1 d D . .
C1 C 0.6959(4) 0.4288(4) 0.7556(4) 0.0150(8) Uani 1 1 d . . .
C2 C 0.6706(5) 0.3739(5) 0.5475(5) 0.0293(10) Uani 1 1 d . . .
H2A H 0.7830 0.3885 0.4954 0.044 Uiso 1 1 calc R . .
H2B H 0.6227 0.4611 0.5137 0.044 Uiso 1 1 calc R . .
H2C H 0.6295 0.2876 0.5317 0.044 Uiso 1 1 calc R . .
C3 C 0.8791(5) 0.6256(5) 0.7094(5) 0.0251(10) Uani 1 1 d . . .
H3A H 0.9440 0.5640 0.7518 0.038 Uiso 1 1 calc R . .
H3B H 0.8037 0.6673 0.7812 0.038 Uiso 1 1 calc R . .
H3C H 0.9445 0.7054 0.6298 0.038 Uiso 1 1 calc R . .
C4 C 0.5662(4) 0.3330(4) 1.1834(5) 0.0153(8) Uani 1 1 d . . .
C5 C 0.4136(5) 0.1736(5) 1.4190(5) 0.0241(9) Uani 1 1 d . . .
H5A H 0.3628 0.2530 1.4595 0.036 Uiso 1 1 calc R . .
H5B H 0.5029 0.1499 1.4459 0.036 Uiso 1 1 calc R . .
H5C H 0.3402 0.0862 1.4555 0.036 Uiso 1 1 calc R . .
C6 C 0.7325(5) 0.5225(5) 1.1757(5) 0.0236(9) Uani 1 1 d . . .
H6A H 0.6997 0.5907 1.1064 0.035 Uiso 1 1 calc R . .
H6B H 0.8292 0.4833 1.1256 0.035 Uiso 1 1 calc R . .
H6C H 0.7489 0.5746 1.2398 0.035 Uiso 1 1 calc R . .
Cl1 Cl -0.05273(11) -0.26399(11) 1.30818(11) 0.0212(2) Uani 1 1 d . . .
Cl2 Cl 0.17581(12) -0.03509(11) 1.32522(11) 0.0223(2) Uani 1 1 d . . .
O3 O 0.3808(3) 0.1337(3) 1.0395(3) 0.0261(7) Uani 1 1 d . . .
O4 O -0.0221(3) -0.2500(3) 1.0198(3) 0.0230(7) Uani 1 1 d . . .
O5 O 0.4003(3) 0.1111(3) 0.7815(3) 0.0238(7) Uani 1 1 d . . .
N3 N 0.1846(4) -0.1127(4) 0.6597(4) 0.0247(8) Uani 1 1 d . . .
C7 C 0.0772(4) -0.1466(4) 1.1580(5) 0.0164(8) Uani 1 1 d . . .
C8 C 0.1746(4) -0.0492(4) 1.1658(4) 0.0162(8) Uani 1 1 d . . .
C9 C 0.2894(4) 0.0469(4) 1.0358(5) 0.0185(8) Uani 1 1 d . . .
C10 C 0.2968(4) 0.0321(4) 0.8895(5) 0.0177(8) Uani 1 1 d . . .
C11 C 0.1860(4) -0.0703(4) 0.8904(4) 0.0155(8) Uani 1 1 d . . .
C12 C 0.0752(4) -0.1612(4) 1.0182(4) 0.0150(8) Uani 1 1 d . . .
C13 C 0.1870(5) -0.0912(4) 0.7620(5) 0.0185(9) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C1 Au1 C4 175.99(17) . . ?
C1 Au1 Au1 99.32(11) . 2_667 ?
C4 Au1 Au1 83.20(10) . 2_667 ?
C1 O1 C3 117.0(3) . . ?
C4 O2 C6 116.2(3) . . ?
C1 N1 C2 125.8(4) . . ?
C4 N2 C5 124.7(4) . . ?
N1 C1 O1 112.6(4) . . ?
N1 C1 Au1 121.7(3) . . ?
O1 C1 Au1 125.7(3) . . ?
N2 C4 O2 112.3(4) . . ?
N2 C4 Au1 121.5(3) . . ?
O2 C4 Au1 126.2(3) . . ?
C8 C7 C12 122.8(4) . . ?
C8 C7 Cl1 121.2(3) . . ?
C12 C7 Cl1 116.0(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 Cl2 122.1(3) . . ?
C9 C8 Cl2 117.3(3) . . ?
O3 C9 C8 122.1(4) . . ?
O3 C9 C10 119.1(4) . . ?
C8 C9 C10 118.8(3) . . ?
O5 C10 C11 126.0(4) . . ?
O5 C10 C9 116.9(3) . . ?
C11 C10 C9 117.1(4) . . ?
C13 C11 C10 120.3(4) . . ?
C13 C11 C12 116.8(4) . . ?
C10 C11 C12 122.8(4) . . ?
O4 C12 C11 123.2(4) . . ?
O4 C12 C7 119.0(4) . . ?
C11 C12 C7 117.9(3) . . ?
N3 C13 C11 177.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.025(4) . ?
Au1 C4 2.029(4) . ?
Au1 Au1 3.1955(3) 2_667 ?
O1 C1 1.332(5) . ?
O1 C3 1.451(5) . ?
O2 C4 1.321(5) . ?
O2 C6 1.448(5) . ?
N1 C1 1.293(5) . ?
N1 C2 1.465(5) . ?
N2 C4 1.312(5) . ?
N2 C5 1.455(5) . ?
Cl1 C7 1.713(4) . ?
Cl2 C8 1.715(4) . ?
O3 C9 1.209(5) . ?
O4 C12 1.238(5) . ?
O5 C10 1.250(5) . ?
N3 C13 1.148(5) . ?
C7 C8 1.340(5) . ?
C7 C12 1.513(6) . ?
C8 C9 1.470(6) . ?
C9 C10 1.551(6) . ?
C10 C11 1.422(5) . ?
C11 C13 1.405(6) . ?
C11 C12 1.424(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O3 0.907(10) 2.18(2) 3.042(4) 158(5) .
N2 H2 Cl2 0.907(10) 2.77(4) 3.421(4) 130(4) .
N1 H1 O5 0.905(10) 2.10(3) 2.909(5) 148(4) .
