#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010070.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_7010070
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            'C14 H15 Au Cl5 N3 O5'
_chemical_formula_weight         679.51
_chemical_name_common            '[Au(CH3OCNHCH3)2][C7Cl2NO3].CHCl3'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 91.221(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5702(8)
_cell_length_b                   6.6361(5)
_cell_length_c                   14.9708(11)
_cell_measurement_reflns_used    5358
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      3.3
_cell_volume                     1049.89(14)
_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      89(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14465
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    7.674
_exptl_absorpt_correction_T_max  0.6560
_exptl_absorpt_correction_T_min  0.2067
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'sadabs 2.0'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       '0 0 1 omitted'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0180
_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)+(0.0231P)²+0.3909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                3410
_reflns_number_total             3596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005684g.txt
_cod_data_source_block           mn1056
_cod_original_sg_symbol_H-M      'P 2~1~/m'
_cod_database_code               7010070
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.129698(8) 0.2500 0.727410(7) 0.01491(4) Uani 1 2 d S . .
O1 O 0.41564(19) 0.2500 0.73031(14) 0.0206(4) Uani 1 2 d S . .
O2 O -0.09438(19) 0.2500 0.84859(14) 0.0220(4) Uani 1 2 d S . .
N1 N 0.3305(2) 0.2500 0.59570(17) 0.0185(4) Uani 1 2 d S . .
H1 H 0.2649 0.2500 0.5585 0.022 Uiso 1 2 calc SR . .
N2 N -0.1450(2) 0.2500 0.70616(18) 0.0229(5) Uani 1 2 d S . .
H2 H -0.1241 0.2500 0.6496 0.028 Uiso 1 2 calc SR . .
C1 C 0.3091(2) 0.2500 0.6810(2) 0.0171(5) Uani 1 2 d S . .
C2 C 0.4576(3) 0.2500 0.5579(2) 0.0237(6) Uani 1 2 d S . .
H2A H 0.4515 0.2500 0.4941 0.035 Uiso 1 2 d S . .
H2B H 0.5028 0.3681 0.5780 0.035 Uiso 1 1 d . . .
C3 C 0.4021(3) 0.2500 0.8259(2) 0.0264(7) Uani 1 2 d S . .
H3A H 0.357(3) 0.143(5) 0.845(2) 0.048(10) Uiso 1 1 d . . .
H3B H 0.486(4) 0.2500 0.853(3) 0.030(11) Uiso 1 2 d S . .
C4 C -0.0531(3) 0.2500 0.76555(19) 0.0169(5) Uani 1 2 d S . .
C5 C -0.2806(3) 0.2500 0.7259(2) 0.0342(8) Uani 1 2 d S . .
H5A H -0.3285 0.2500 0.6715 0.051 Uiso 1 2 d S . .
H5B H -0.2995 0.1319 0.7603 0.051 Uiso 1 1 d . . .
C6 C 0.0009(3) 0.2500 0.9187(2) 0.0362(9) Uani 1 2 d S . .
H6A H 0.051(3) 0.362(6) 0.920(2) 0.051(10) Uiso 1 1 d . . .
H6B H -0.039(5) 0.2500 0.972(4) 0.055(16) Uiso 1 2 d S . .
Cl1 Cl -0.20433(6) 0.2500 0.17612(5) 0.02200(13) Uani 1 2 d S . .
Cl2 Cl -0.36063(6) 0.2500 0.35469(5) 0.01950(12) Uani 1 2 d S . .
O3 O -0.1924(2) 0.2500 0.51249(15) 0.0318(6) Uani 1 2 d S . .
O4 O 0.0639(2) 0.2500 0.20666(15) 0.0227(4) Uani 1 2 d S . .
O5 O 0.0654(2) 0.2500 0.52213(16) 0.0334(6) Uani 1 2 d S . .
N3 N 0.3187(3) 0.2500 0.3638(2) 0.0442(9) Uani 1 2 d S . .
C7 C -0.1322(2) 0.2500 0.27941(18) 0.0160(5) Uani 1 2 d S . .
C8 C -0.1982(2) 0.2500 0.35474(19) 0.0165(5) Uani 1 2 d S . .
C9 C -0.1328(3) 0.2500 0.4440(2) 0.0205(5) Uani 1 2 d S . .
C10 C 0.0130(3) 0.2500 0.4469(2) 0.0227(6) Uani 1 2 d S . .
C11 C 0.0746(3) 0.2500 0.3644(2) 0.0213(6) Uani 1 2 d S . .
C12 C 0.0106(2) 0.2500 0.27918(19) 0.0171(5) Uani 1 2 d S . .
C13 C 0.2098(3) 0.2500 0.3640(2) 0.0301(7) Uani 1 2 d S . .
Cl3 Cl 0.30167(8) 0.03117(14) 0.03207(5) 0.0515(2) Uani 1 1 d . . .
Cl4 Cl 0.45873(8) 0.2500 0.15858(6) 0.0392(2) Uani 1 2 d S . .
C14 C 0.3146(3) 0.2500 0.0990(2) 0.0400(10) Uani 1 2 d S . .
H14A H 0.2442 0.2500 0.1426 0.048 Uiso 1 2 calc SR . .
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'
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'
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'
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
C4 Au1 C1 176.40(11) . . ?
C1 O1 C3 116.7(2) . . ?
C4 O2 C6 116.4(2) . . ?
C1 N1 C2 123.9(2) . . ?
C4 N2 C5 125.4(3) . . ?
N1 C1 O1 112.4(2) . . ?
N1 C1 Au1 121.2(2) . . ?
O1 C1 Au1 126.5(2) . . ?
N2 C4 O2 112.6(2) . . ?
N2 C4 Au1 120.6(2) . . ?
O2 C4 Au1 126.8(2) . . ?
C8 C7 C12 122.8(2) . . ?
C8 C7 Cl1 122.1(2) . . ?
C12 C7 Cl1 115.1(2) . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 Cl2 122.6(2) . . ?
C9 C8 Cl2 116.4(2) . . ?
O3 C9 C8 121.2(3) . . ?
O3 C9 C10 120.8(3) . . ?
C8 C9 C10 118.0(2) . . ?
O5 C10 C11 126.0(3) . . ?
O5 C10 C9 116.9(3) . . ?
C11 C10 C9 117.1(3) . . ?
C10 C11 C13 119.0(3) . . ?
C10 C11 C12 124.2(3) . . ?
C13 C11 C12 116.7(3) . . ?
O4 C12 C11 124.6(3) . . ?
O4 C12 C7 118.5(2) . . ?
C11 C12 C7 116.9(2) . . ?
N3 C13 C11 179.8(4) . . ?
Cl4 C14 Cl3 110.20(13) . 4_565 ?
Cl4 C14 Cl3 110.20(13) . . ?
Cl3 C14 Cl3 110.41(19) 4_565 . ?
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 C4 2.027(3) . ?
Au1 C1 2.033(3) . ?
O1 C1 1.333(3) . ?
O1 C3 1.441(4) . ?
O2 C4 1.326(3) . ?
O2 C6 1.439(4) . ?
N1 C1 1.302(4) . ?
N1 C2 1.469(4) . ?
N2 C4 1.302(4) . ?
N2 C5 1.470(4) . ?
Cl1 C7 1.709(3) . ?
Cl2 C8 1.717(3) . ?
O3 C9 1.215(4) . ?
O4 C12 1.234(3) . ?
O5 C10 1.244(4) . ?
N3 C13 1.151(4) . ?
C7 C8 1.339(4) . ?
C7 C12 1.509(4) . ?
C8 C9 1.491(4) . ?
C9 C10 1.541(4) . ?
C10 C11 1.409(4) . ?
C11 C13 1.429(4) . ?
C11 C12 1.432(4) . ?
Cl3 C14 1.768(2) . ?
Cl4 C14 1.748(3) . ?
C14 Cl3 1.768(2) 4_565 ?
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 0.88 2.16 2.932(3) 146.0 .
N2 H2 O5 0.88 2.80 3.577(4) 148.7 .
N1 H1 O5 0.88 2.17 2.988(3) 155.3 .
C14 H14A O4 1.00 2.15 3.131(4) 165.8 .
