#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/16/8101641.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_8101641
loop_
_publ_author_name
'Lemoine, Pascale'
'Viossat, Bernard'
'Nguyen-Huy, Dung'
_publ_section_title
;Crystal structure of cis-dichloro(metforminuro)gold(III)
 dimethylacetamide, C₁₆H₃₈Au₂Cl₄N₁₂O₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              726
_journal_page_last               728
_journal_volume                  213
_journal_year                    1998
_chemical_formula_sum            'C16 H38 Au2 Cl4 N12 O2'
_chemical_formula_weight         966.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.83(5)
_cell_angle_beta                 95.61(3)
_cell_angle_gamma                97.69(5)
_cell_formula_units_Z            2
_cell_length_a                   8.838(4)
_cell_length_b                   13.102(9)
_cell_length_c                   13.388(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1523.9(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_meas      2.07
_refine_ls_R_factor_obs          0.0594
_refine_ls_wR_factor_obs         0.1295
_cod_database_code               8101641
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Au1 Au 0.83232(6) 0.57305(4) 0.70623(4) 0.0497(2) Uani 1 d . .
Cl11 Cl 0.6161(5) 0.5930(3) 0.7819(3) 0.0734(11) Uani 1 d . .
Cl12 Cl 0.8491(5) 0.7358(3) 0.6518(4) 0.0818(12) Uani 1 d . .
N11 N 0.8236(14) 0.4347(9) 0.7496(10) 0.064(3) Uani 1 d D .
H11 H 0.7478(38) 0.4149(13) 0.7826(19) 0.135(13) Uiso 1 calc RD .
C11 C 0.9165(15) 0.3678(9) 0.7356(10) 0.049(3) Uani 1 d . .
N12 N 0.8880(15) 0.2735(8) 0.7666(9) 0.062(3) Uani 1 d D .
H121 H 0.8068(30) 0.2564(10) 0.7964(13) 0.135(13) Uiso 1 calc RD .
H122 H 0.9506(25) 0.2292(17) 0.7570(9) 0.135(13) Uiso 1 calc RD .
C12 C 1.0976(16) 0.4723(9) 0.6498(10) 0.050(3) Uani 1 d . .
N13 N 1.0504(14) 0.3832(8) 0.6902(9) 0.059(3) Uani 1 d . .
N14 N 1.0168(14) 0.5553(9) 0.6430(9) 0.062(3) Uani 1 d D .
H14 H 1.0513(22) 0.6034(25) 0.6076(19) 0.135(13) Uiso 1 calc RD .
N15 N 1.2335(13) 0.4791(8) 0.6120(9) 0.059(3) Uani 1 d . .
C16 C 1.3227(18) 0.3911(11) 0.6109(12) 0.065(4) Uani 1 d D .
H161 H 1.4146(29) 0.4097(12) 0.5818(14) 0.135(13) Uiso 1 calc RD .
H162 H 1.2640(23) 0.3335(18) 0.5727(15) 0.135(13) Uiso 1 calc RD .
H163 H 1.3465(19) 0.3741(12) 0.6775(20) 0.135(13) Uiso 1 calc RD .
C17 C 1.2949(21) 0.5713(13) 0.5660(13) 0.081(5) Uani 1 d D .
H171 H 1.3912(32) 0.5624(13) 0.5437(14) 0.135(13) Uiso 1 calc RD .
H172 H 1.3076(21) 0.6293(19) 0.6140(17) 0.135(13) Uiso 1 calc RD .
H173 H 1.2257(27) 0.5824(13) 0.5103(19) 0.135(13) Uiso 1 calc RD .
O6 O 0.5477(12) 1.0177(8) 0.6322(9) 0.080(3) Uani 1 d . .
C6 C 0.6163(23) 1.0892(15) 0.5915(13) 0.082(5) Uani 1 d . .
C7 C 0.5540(21) 1.1927(12) 0.5790(13) 0.075(5) Uani 1 d D .
H71 H 0.6233(27) 1.2369(16) 0.5461(15) 0.135(13) Uiso 1 calc RD .
H72 H 0.5436(21) 1.2243(14) 0.6432(20) 0.135(13) Uiso 1 calc RD .
H73 H 0.4571(31) 1.1804(12) 0.5401(16) 0.135(13) Uiso 1 calc RD .
N8 N 0.7438(18) 1.0830(12) 0.5573(11) 0.083(4) Uani 1 d . .
C9 C 0.8371(16) 1.1642(13) 0.5056(11) 0.072(5) Uani 1 d D .
H91 H 0.9281(27) 1.1392(14) 0.4875(12) 0.135(13) Uiso 1 calc RD .
H92 H 0.8645(18) 1.2254(20) 0.5502(15) 0.135(13) Uiso 1 calc RD .
H93 H 0.7778(22) 1.1797(13) 0.4464(18) 0.135(13) Uiso 1 calc RD .
C10 C 0.8081(20) 0.9822(12) 0.5652(16) 0.085(5) Uani 1 d D .
H101 H 0.9032(30) 0.9870(12) 0.5372(17) 0.135(13) Uiso 1 calc RD .
H102 H 0.7379(26) 0.9278(18) 0.5295(18) 0.135(13) Uiso 1 calc RD .
H103 H 0.8237(20) 0.9686(12) 0.6339(23) 0.135(13) Uiso 1 calc RD .
Au2 Au 0.13211(6) 0.97625(4) 0.80025(4) 0.0458(2) Uani 1 d . .
Cl21 Cl 0.1745(5) 1.1247(3) 0.7209(3) 0.0681(10) Uani 1 d . .
Cl22 Cl -0.0813(5) 1.0249(4) 0.8633(3) 0.0791(12) Uani 1 d . .
N21 N 0.3153(13) 0.9331(7) 0.7464(9) 0.056(3) Uani 1 d D .
H21 H 0.3687(28) 0.9762(22) 0.7126(18) 0.135(13) Uiso 1 calc RD .
C21 C 0.3626(14) 0.8419(10) 0.7585(10) 0.048(3) Uani 1 d . .
N22 N 0.4903(13) 0.8246(9) 0.7176(10) 0.069(4) Uani 1 d D .
H221 H 0.5377(21) 0.8713(18) 0.6854(15) 0.135(13) Uiso 1 calc RD .
H222 H 0.5248(18) 0.7667(21) 0.7236(10) 0.135(13) Uiso 1 calc RD .
C22 C 0.1783(16) 0.7681(8) 0.8585(10) 0.047(3) Uani 1 d . .
N23 N 0.3014(14) 0.7633(8) 0.8071(9) 0.058(3) Uani 1 d . .
N24 N 0.1053(14) 0.8486(8) 0.8717(8) 0.057(3) Uani 1 d D .
H24 H 0.0396(34) 0.8454(8) 0.9157(22) 0.135(13) Uiso 1 calc RD .
N25 N 0.1307(13) 0.6811(9) 0.9064(9) 0.058(3) Uani 1 d . .
C26 C 0.2140(17) 0.5933(11) 0.9055(12) 0.067(4) Uani 1 d D .
H261 H 0.1643(21) 0.5411(17) 0.9420(15) 0.135(13) Uiso 1 calc RD .
H262 H 0.3162(30) 0.6143(12) 0.9362(14) 0.135(13) Uiso 1 calc RD .
H263 H 0.2163(17) 0.5667(13) 0.8379(20) 0.135(13) Uiso 1 calc RD .
C27 C 0.0011(18) 0.6773(13) 0.9659(12) 0.071(4) Uani 1 d D .
H271 H -0.0152(19) 0.6118(20) 0.9929(13) 0.135(13) Uiso 1 calc RD .
H272 H -0.0887(29) 0.6872(13) 0.9242(15) 0.135(13) Uiso 1 calc RD .
H273 H 0.0222(19) 0.7305(18) 1.0196(17) 0.135(13) Uiso 1 calc RD .
O1 O 0.6059(12) 0.2971(9) 0.8440(9) 0.080(3) Uani 1 d . .
C1 C 0.4997(22) 0.2774(16) 0.8958(15) 0.089(6) Uani 1 d . .
C2 C 0.3854(21) 0.3568(15) 0.9114(16) 0.092(6) Uani 1 d D .
H201 H 0.3106(28) 0.3299(16) 0.9528(19) 0.135(13) Uiso 1 calc RD .
H202 H 0.3358(24) 0.3688(15) 0.8478(22) 0.135(13) Uiso 1 calc RD .
H203 H 0.4402(25) 0.4200(22) 0.9429(17) 0.135(13) Uiso 1 calc RD .
N3 N 0.4728(18) 0.1981(12) 0.9394(11) 0.084(4) Uani 1 d . .
C4 C 0.3491(20) 0.1753(14) 1.0076(13) 0.084(5) Uani 1 d D .
H41 H 0.3532(20) 0.1084(21) 1.0316(14) 0.135(13) Uiso 1 calc RD .
H42 H 0.2509(31) 0.1766(14) 0.9710(16) 0.135(13) Uiso 1 calc RD .
H43 H 0.3647(20) 0.2264(18) 1.0635(19) 0.135(13) Uiso 1 calc RD .
C5 C 0.5794(18) 0.1169(12) 0.9200(12) 0.071(4) Uani 1 d D .
H51 H 0.5513(19) 0.0584(19) 0.9561(15) 0.135(13) Uiso 1 calc RD .
H52 H 0.6828(31) 0.1458(14) 0.9419(14) 0.135(13) Uiso 1 calc RD .
H53 H 0.5699(18) 0.0962(13) 0.8499(21) 0.135(13) Uiso 1 calc RD .
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 N11 1.935(11) . yes
Au1 N14 1.943(11) . yes
Au1 Cl11 2.286(4) . yes
Au1 Cl12 2.290(4) . yes
N11 C11 1.29(2) . yes
N11 H11 0.86(4) . no
C11 N12 1.33(2) . yes
C11 N13 1.38(2) . yes
N12 H121 0.87(3) . no
N12 H122 0.87(3) . no
C12 N15 1.34(2) . yes
C12 N13 1.35(2) . yes
C12 N14 1.38(2) . yes
N14 H14 0.86(4) . no
N15 C17 1.46(2) . yes
N15 C16 1.48(2) . yes
C16 H161 0.94(2) . no
C16 H162 0.94(2) . no
C16 H163 0.94(2) . no
C17 H171 0.95(2) . no
C17 H172 0.95(2) . no
C17 H173 0.95(2) . no
O6 C6 1.23(2) . yes
C6 N8 1.27(2) . yes
C6 C7 1.54(2) . yes
C7 H71 0.95(2) . no
C7 H72 0.95(2) . no
C7 H73 0.95(2) . no
N8 C9 1.51(2) . yes
N8 C10 1.51(2) . yes
C9 H91 0.96(2) . no
C9 H92 0.96(2) . no
C9 H93 0.96(2) . no
C10 H101 0.95(2) . no
C10 H102 0.95(2) . no
C10 H103 0.95(2) . no
Au2 N21 1.970(10) . yes
Au2 N24 1.980(10) . yes
Au2 Cl21 2.283(4) . yes
Au2 Cl22 2.289(4) . yes
N21 C21 1.33(2) . yes
N21 H21 0.87(4) . no
C21 N23 1.34(2) . yes
C21 N22 1.34(2) . yes
N22 H221 0.86(3) . no
N22 H222 0.86(3) . no
C22 N24 1.320(15) . yes
C22 N23 1.35(2) . yes
C22 N25 1.38(2) . yes
N24 H24 0.87(4) . no
N25 C26 1.45(2) . yes
N25 C27 1.46(2) . yes
C26 H261 0.95(2) . no
C26 H262 0.95(2) . no
C26 H263 0.95(2) . no
C27 H271 0.95(2) . no
C27 H272 0.95(2) . no
C27 H273 0.95(2) . no
O1 C1 1.23(2) . yes
C1 N3 1.23(2) . yes
C1 C2 1.56(2) . yes
C2 H201 0.95(2) . no
C2 H202 0.95(2) . no
C2 H203 0.95(2) . no
N3 C4 1.50(2) . yes
N3 C5 1.54(2) . yes
C4 H41 0.96(2) . no
C4 H42 0.96(2) . no
C4 H43 0.96(2) . no
C5 H51 0.95(2) . no
C5 H52 0.95(2) . no
C5 H53 0.95(2) . no
