#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178513 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061656.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_4061656
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050484d
_journal_year                    2005
_chemical_formula_moiety         'C30 H30 Au Mo N O3 P, Cl'
_chemical_formula_sum            'C30 H30 Au Cl Mo N O3 P'
_chemical_formula_weight         811.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.029(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9559(9)
_cell_length_b                   23.828(2)
_cell_length_c                   14.0808(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2982.3(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.808
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061656
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mo1 Mo 0.20890(6) 0.541679(18) 0.37727(3) 0.03020(11) Uani 1 1 d . . .
C1 C 0.3527(8) 0.4926(2) 0.2750(4) 0.0449(16) Uani 1 1 d . . .
C2 C 0.3545(9) 0.4625(3) 0.3611(5) 0.059(2) Uani 1 1 d . . .
H2A H 0.4403 0.4554 0.4063 0.071 Uiso 1 1 calc R . .
C3 C 0.2052(11) 0.4447(2) 0.3685(6) 0.069(3) Uani 1 1 d . . .
H3A H 0.1734 0.4235 0.4196 0.083 Uiso 1 1 calc R . .
C4 C 0.1130(10) 0.4636(3) 0.2877(5) 0.062(2) Uani 1 1 d . . .
H4A H 0.0076 0.4577 0.2747 0.074 Uiso 1 1 calc R . .
C5 C 0.2033(8) 0.4934(2) 0.2280(5) 0.0474(16) Uani 1 1 d . . .
H5A H 0.1699 0.5105 0.1682 0.057 Uiso 1 1 calc R . .
C6 C 0.4922(8) 0.5149(3) 0.2354(5) 0.0525(18) Uani 1 1 d . . .
H6A H 0.5662 0.5272 0.2894 0.063 Uiso 1 1 calc R . .
H6B H 0.5385 0.4841 0.2019 0.063 Uiso 1 1 calc R . .
C7 C 0.4589(7) 0.5629(2) 0.1676(4) 0.0402(14) Uani 1 1 d . . .
H7A H 0.3739 0.5527 0.1190 0.048 Uiso 1 1 calc R . .
H7B H 0.4282 0.5959 0.2033 0.048 Uiso 1 1 calc R . .
N1 N 0.5910(5) 0.57806(19) 0.1187(3) 0.0375(11) Uani 1 1 d . . .
H1A H 0.6288 0.5450 0.0959 0.045 Uiso 1 1 calc R . .
C8 C 0.7132(9) 0.6042(4) 0.1838(6) 0.081(3) Uani 1 1 d . . .
H8A H 0.7361 0.5807 0.2409 0.122 Uiso 1 1 calc R . .
H8B H 0.6813 0.6415 0.2027 0.122 Uiso 1 1 calc R . .
H8C H 0.8031 0.6077 0.1510 0.122 Uiso 1 1 calc R . .
C9 C 0.5470(9) 0.6149(3) 0.0346(5) 0.0592(19) Uani 1 1 d . . .
H9A H 0.6341 0.6210 0.0000 0.089 Uiso 1 1 calc R . .
H9B H 0.5114 0.6510 0.0564 0.089 Uiso 1 1 calc R . .
H9C H 0.4663 0.5969 -0.0081 0.089 Uiso 1 1 calc R . .
C10 C 0.0094(7) 0.5745(2) 0.3855(4) 0.0389(13) Uani 1 1 d . . .
O1 O -0.1128(5) 0.5874(2) 0.3944(3) 0.0546(12) Uani 1 1 d . . .
C11 C 0.2103(7) 0.5420(2) 0.5161(4) 0.0399(13) Uani 1 1 d . . .
O2 O 0.2102(6) 0.5419(2) 0.5984(3) 0.0609(13) Uani 1 1 d . . .
C12 C 0.3538(7) 0.6034(2) 0.4052(4) 0.0423(14) Uani 1 1 d . . .
O3 O 0.4498(6) 0.6356(2) 0.4259(4) 0.0642(14) Uani 1 1 d . . .
Au1 Au 0.14033(3) 0.635803(8) 0.273476(15) 0.03220(7) Uani 1 1 d . . .
P1 P 0.09054(15) 0.71061(5) 0.17397(9) 0.0264(3) Uani 1 1 d . . .
C13 C 0.2578(6) 0.7445(2) 0.1403(4) 0.0354(13) Uani 1 1 d . . .
C14 C 0.3937(7) 0.7376(3) 0.1991(6) 0.064(2) Uani 1 1 d . . .
H14A H 0.4001 0.7146 0.2545 0.077 Uiso 1 1 calc R . .
C15 C 0.5214(9) 0.7661(4) 0.1735(10) 0.101(4) Uani 1 1 d . . .
H15A H 0.6157 0.7611 0.2115 0.122 Uiso 1 1 calc R . .
C16 C 0.5127(12) 0.7996(4) 0.0977(11) 0.113(5) Uani 1 1 d . . .
H16A H 0.5994 0.8197 0.0843 0.136 Uiso 1 1 calc R . .
C17 C 0.3798(12) 0.8057(3) 0.0384(8) 0.086(3) Uani 1 1 d . . .
H17A H 0.3757 0.8287 -0.0169 0.103 Uiso 1 1 calc R . .
C18 C 0.2526(8) 0.7782(3) 0.0597(5) 0.0498(16) Uani 1 1 d . . .
H18A H 0.1607 0.7823 0.0188 0.060 Uiso 1 1 calc R . .
C19 C -0.0156(6) 0.6925(2) 0.0603(3) 0.0257(10) Uani 1 1 d . . .
C20 C 0.0223(6) 0.6425(2) 0.0173(4) 0.0349(12) Uani 1 1 d . . .
H20A H 0.0972 0.6188 0.0496 0.042 Uiso 1 1 calc R . .
C21 C -0.0486(7) 0.6271(2) -0.0723(4) 0.0412(14) Uani 1 1 d . . .
H21A H -0.0215 0.5934 -0.1017 0.049 Uiso 1 1 calc R . .
C22 C -0.1585(7) 0.6614(3) -0.1177(4) 0.0471(16) Uani 1 1 d . . .
H22A H -0.2077 0.6511 -0.1788 0.056 Uiso 1 1 calc R . .
C23 C -0.1979(7) 0.7102(3) -0.0758(4) 0.0485(16) Uani 1 1 d . . .
H23A H -0.2742 0.7334 -0.1081 0.058 Uiso 1 1 calc R . .
C24 C -0.1273(6) 0.7261(2) 0.0133(4) 0.0368(13) Uani 1 1 d . . .
H24A H -0.1555 0.7599 0.0420 0.044 Uiso 1 1 calc R . .
C25 C -0.0121(6) 0.7661(2) 0.2262(4) 0.0292(11) Uani 1 1 d . . .
C26 C -0.0170(6) 0.8212(2) 0.1917(4) 0.0359(13) Uani 1 1 d . . .
H26A H 0.0333 0.8307 0.1383 0.043 Uiso 1 1 calc R . .
C27 C -0.0959(7) 0.8624(2) 0.2359(5) 0.0444(15) Uani 1 1 d . . .
H27A H -0.0987 0.8997 0.2123 0.053 Uiso 1 1 calc R . .
C28 C -0.1685(7) 0.8493(3) 0.3121(5) 0.0458(15) Uani 1 1 d . . .
H28A H -0.2233 0.8774 0.3411 0.055 Uiso 1 1 calc R . .
C29 C -0.1624(8) 0.7954(3) 0.3474(5) 0.0554(18) Uani 1 1 d . . .
H29A H -0.2109 0.7864 0.4019 0.066 Uiso 1 1 calc R . .
C30 C -0.0855(7) 0.7539(3) 0.3037(4) 0.0392(13) Uani 1 1 d . . .
H30A H -0.0838 0.7166 0.3277 0.047 Uiso 1 1 calc R . .
Cl1 Cl 0.7597(2) 0.48016(7) 0.05498(14) 0.0578(4) Uani 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
Mo1 C11 1.954(6) . ?
Mo1 C10 1.966(6) . ?
Mo1 C12 1.969(7) . ?
Mo1 C3 2.314(6) . ?
Mo1 C2 2.320(6) . ?
Mo1 C4 2.350(7) . ?
Mo1 C1 2.357(6) . ?
Mo1 C5 2.391(6) . ?
Mo1 Au1 2.7063(5) . ?
C1 C2 1.407(8) . ?
C1 C5 1.419(9) . ?
C1 C6 1.524(9) . ?
C2 C3 1.419(11) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.425(9) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.496(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N1 1.484(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
N1 C8 1.477(8) . ?
N1 C9 1.488(8) . ?
N1 H1A 0.9300 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O1 1.159(7) . ?
C10 Au1 2.540(6) . ?
C11 O2 1.158(7) . ?
C12 O3 1.163(7) . ?
C12 Au1 2.613(6) . ?
Au1 P1 2.2773(13) . ?
P1 C19 1.811(5) . ?
P1 C13 1.816(6) . ?
P1 C25 1.816(5) . ?
C13 C18 1.385(9) . ?
C13 C14 1.395(8) . ?
C14 C15 1.414(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.328(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.379(10) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.385(7) . ?
C19 C20 1.397(7) . ?
C20 C21 1.390(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(8) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.372(8) . ?
C25 C26 1.399(7) . ?
C26 C27 1.398(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.357(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
