#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300483.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_4300483
loop_
_publ_author_name
'Zhu, Shourong'
'Gorski, Waldemar'
'Powell, Douglas R.'
'Walmsley, Judith A.'
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051411p
_journal_year                    2006
_chemical_formula_moiety         '(C2 H8 Au Cl2 N2) 1+, Cl 1-, 2(H2 O)'
_chemical_formula_sum            'C2 H12 Au Cl3 N2 O2'
_chemical_formula_weight         399.45
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5610(15)
_cell_length_b                   12.6399(17)
_cell_length_c                   13.2156(17)
_cell_measurement_temperature    100(2)
_cell_volume                     1931.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.748
_cod_database_code               4300483
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.246508(11) 0.205071(12) 0.421730(12) 0.00800(11) Uani 1 1 d . . .
Cl1 Cl 0.41211(8) 0.14066(7) 0.35093(7) 0.0131(2) Uani 1 1 d . . .
Cl2 Cl 0.26462(9) 0.10803(9) 0.56661(8) 0.0142(2) Uani 1 1 d . . .
N1 N 0.2212(3) 0.2980(3) 0.2985(3) 0.0109(7) Uani 1 1 d . . .
H1A H 0.228(4) 0.253(4) 0.243(4) 0.013 Uiso 1 1 d . . .
H1B H 0.269(4) 0.344(4) 0.302(4) 0.013 Uiso 1 1 d . . .
C2 C 0.1025(3) 0.3456(3) 0.3044(3) 0.0147(8) Uani 1 1 d . . .
H2A H 0.0439 0.2944 0.2803 0.018 Uiso 1 1 calc R . .
H2B H 0.0981 0.4098 0.2616 0.018 Uiso 1 1 calc R . .
C3 C 0.0804(4) 0.3737(3) 0.4134(3) 0.0135(8) Uani 1 1 d . . .
H3A H 0.1331 0.4310 0.4352 0.016 Uiso 1 1 calc R . .
H3B H -0.0003 0.3982 0.4222 0.016 Uiso 1 1 calc R . .
N4 N 0.1013(3) 0.2761(3) 0.4751(3) 0.0121(7) Uani 1 1 d . . .
H4A H 0.114(4) 0.294(4) 0.533(4) 0.015 Uiso 1 1 d . . .
H4B H 0.047(4) 0.236(4) 0.469(3) 0.013(12) Uiso 1 1 d . . .
Cl3 Cl 0.11198(8) -0.00481(7) 0.33045(6) 0.0136(2) Uani 1 1 d . . .
O1S O -0.0802(3) 0.1169(2) 0.4506(2) 0.0151(6) Uani 1 1 d . . .
H1S1 H -0.042(4) 0.079(4) 0.415(4) 0.018 Uiso 1 1 d . . .
H1S2 H -0.095(5) 0.081(5) 0.500(4) 0.040(17) Uiso 1 1 d . . .
O2S O 0.2068(3) 0.1419(2) 0.1496(2) 0.0136(6) Uani 1 1 d . . .
H2S1 H 0.186(4) 0.101(4) 0.175(4) 0.016 Uiso 1 1 d . . .
H2S2 H 0.271(4) 0.136(4) 0.130(4) 0.016 Uiso 1 1 d . . .
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 N1 2.029(4) . ?
Au1 N4 2.030(3) . ?
Au1 Cl1 2.2811(9) . ?
Au1 Cl2 2.2836(11) . ?
N1 C2 1.501(5) . ?
N1 H1A 0.93(6) . ?
N1 H1B 0.80(5) . ?
C2 C3 1.506(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.498(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 H4A 0.81(5) . ?
N4 H4B 0.82(5) . ?
O1S H1S1 0.81(5) . ?
O1S H1S2 0.81(6) . ?
O2S H2S1 0.66(5) . ?
O2S H2S2 0.79(5) . ?
