#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100763.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_7100763
loop_
_publ_author_name
L.Weber
P.Bayer
H.-G.Stammler
B.Neumann
_publ_section_title
;
Synthesis and Molecular Structure of
Dicarbonylcyclopentadienyl-[1-(pentamethylcyclopentadienyldicarbonyliron)
-3,3-bis(trimethylsilyl)-h3-1-arsa-2-phosphaallyl]molybdenum,
the First Complex featuring an h3-Arsaphosphaallyl Ligand.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b414621b
_journal_year                    2005
_chemical_formula_moiety         'C26 H38 As Fe O4 P Si2 W, C7 H14'
_chemical_formula_sum            'C33 H52 As Fe O4 P Si2 W'
_chemical_formula_weight         914.52
_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                100.3140(7)
_cell_angle_beta                 100.0740(7)
_cell_angle_gamma                92.4090(8)
_cell_formula_units_Z            2
_cell_length_a                   9.53800(10)
_cell_length_b                   14.04200(10)
_cell_length_c                   14.3110(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1851.33(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.641
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7100763
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
W1 W 0.082638(7) 0.265007(5) 0.365130(5) 0.01284(3) Uani 1 1 d . . .
As1 As 0.297550(19) 0.159589(13) 0.297742(14) 0.01420(4) Uani 1 1 d . . .
Fe1 Fe 0.23753(3) -0.013511(19) 0.25643(2) 0.01354(6) Uani 1 1 d . . .
P1 P 0.14199(5) 0.23134(3) 0.19988(4) 0.01440(10) Uani 1 1 d . . .
Si1 Si 0.38038(5) 0.40672(4) 0.30101(4) 0.01486(11) Uani 1 1 d . . .
Si2 Si 0.06509(6) 0.43484(4) 0.19774(4) 0.01574(11) Uani 1 1 d . . .
O1 O 0.13492(16) -0.00337(11) 0.43812(11) 0.0242(3) Uani 1 1 d . . .
O2 O -0.03232(15) 0.00704(11) 0.13357(12) 0.0264(3) Uani 1 1 d . . .
O3 O 0.31273(15) 0.21466(11) 0.52884(11) 0.0264(3) Uani 1 1 d . . .
O4 O 0.18015(15) 0.47370(10) 0.48226(11) 0.0234(3) Uani 1 1 d . . .
C1 C 0.3525(2) -0.13353(14) 0.28501(14) 0.0160(4) Uani 1 1 d . . .
C2 C 0.4510(2) -0.05159(14) 0.28884(15) 0.0163(4) Uani 1 1 d . . .
C3 C 0.4272(2) -0.02508(14) 0.19583(15) 0.0167(4) Uani 1 1 d . . .
C4 C 0.3128(2) -0.08829(14) 0.13562(14) 0.0175(4) Uani 1 1 d . . .
C5 C 0.2671(2) -0.15624(14) 0.19035(15) 0.0165(4) Uani 1 1 d . . .
C6 C 0.3467(2) -0.18846(15) 0.36515(15) 0.0207(4) Uani 1 1 d . . .
H6A H 0.2496 -0.2177 0.3588 0.031 Uiso 1 1 calc R . .
H6B H 0.3733 -0.1439 0.4275 0.031 Uiso 1 1 calc R . .
H6C H 0.4134 -0.2396 0.3615 0.031 Uiso 1 1 calc R . .
C7 C 0.5672(2) -0.00651(15) 0.37188(15) 0.0214(4) Uani 1 1 d . . .
H7A H 0.6599 -0.0252 0.3572 0.032 Uiso 1 1 calc R . .
H7B H 0.5517 -0.0292 0.4304 0.032 Uiso 1 1 calc R . .
H7C H 0.5658 0.0643 0.3822 0.032 Uiso 1 1 calc R . .
C8 C 0.5153(2) 0.05012(15) 0.16474(16) 0.0226(4) Uani 1 1 d . . .
H8A H 0.5492 0.1033 0.2197 0.034 Uiso 1 1 calc R . .
H8B H 0.4570 0.0755 0.1125 0.034 Uiso 1 1 calc R . .
H8C H 0.5974 0.0208 0.1416 0.034 Uiso 1 1 calc R . .
C9 C 0.2574(2) -0.09035(17) 0.03032(15) 0.0257(5) Uani 1 1 d . . .
H9A H 0.3132 -0.1326 -0.0087 0.039 Uiso 1 1 calc R . .
H9B H 0.2658 -0.0245 0.0170 0.039 Uiso 1 1 calc R . .
H9C H 0.1568 -0.1153 0.0140 0.039 Uiso 1 1 calc R . .
C10 C 0.1573(2) -0.24013(15) 0.15161(16) 0.0228(4) Uani 1 1 d . . .
H10A H 0.0762 -0.2193 0.1099 0.034 Uiso 1 1 calc R . .
H10B H 0.1244 -0.2629 0.2055 0.034 Uiso 1 1 calc R . .
H10C H 0.1997 -0.2930 0.1141 0.034 Uiso 1 1 calc R . .
C11 C 0.1749(2) -0.00504(14) 0.36646(15) 0.0181(4) Uani 1 1 d . . .
C12 C 0.0745(2) 0.00164(14) 0.18365(15) 0.0182(4) Uani 1 1 d . . .
C13 C 0.18705(19) 0.35460(13) 0.26230(14) 0.0131(4) Uani 1 1 d . . .
C14 C 0.4883(2) 0.37598(15) 0.41261(15) 0.0202(4) Uani 1 1 d . . .
H14A H 0.5807 0.4141 0.4286 0.030 Uiso 1 1 calc R . .
H14B H 0.5039 0.3066 0.4012 0.030 Uiso 1 1 calc R . .
H14C H 0.4369 0.3911 0.4664 0.030 Uiso 1 1 calc R . .
C15 C 0.4799(2) 0.36885(16) 0.20026(16) 0.0230(4) Uani 1 1 d . . .
H15A H 0.4270 0.3842 0.1403 0.034 Uiso 1 1 calc R . .
H15B H 0.4901 0.2988 0.1917 0.034 Uiso 1 1 calc R . .
H15C H 0.5748 0.4037 0.2160 0.034 Uiso 1 1 calc R . .
C16 C 0.3914(2) 0.54355(14) 0.32636(15) 0.0210(4) Uani 1 1 d . . .
H16A H 0.3472 0.5666 0.3823 0.032 Uiso 1 1 calc R . .
H16B H 0.3410 0.5665 0.2698 0.032 Uiso 1 1 calc R . .
H16C H 0.4918 0.5687 0.3402 0.032 Uiso 1 1 calc R . .
C17 C 0.1499(2) 0.47406(15) 0.09996(15) 0.0223(4) Uani 1 1 d . . .
H17A H 0.0936 0.5226 0.0724 0.033 Uiso 1 1 calc R . .
H17B H 0.1530 0.4177 0.0491 0.033 Uiso 1 1 calc R . .
H17C H 0.2473 0.5023 0.1275 0.033 Uiso 1 1 calc R . .
C18 C 0.0225(2) 0.54415(15) 0.28130(16) 0.0238(5) Uani 1 1 d . . .
H18A H 0.1114 0.5810 0.3163 0.036 Uiso 1 1 calc R . .
H18B H -0.0311 0.5233 0.3276 0.036 Uiso 1 1 calc R . .
H18C H -0.0352 0.5853 0.2437 0.036 Uiso 1 1 calc R . .
C19 C -0.1125(2) 0.37376(16) 0.13046(16) 0.0234(5) Uani 1 1 d . . .
H19A H -0.1725 0.3617 0.1768 0.035 Uiso 1 1 calc R . .
H19B H -0.0977 0.3119 0.0906 0.035 Uiso 1 1 calc R . .
H19C H -0.1599 0.4158 0.0889 0.035 Uiso 1 1 calc R . .
C20 C 0.2334(2) 0.23175(15) 0.46311(15) 0.0186(4) Uani 1 1 d . . .
C21 C 0.1486(2) 0.39698(15) 0.43603(15) 0.0173(4) Uani 1 1 d . . .
C22 C -0.1538(2) 0.21174(15) 0.28421(16) 0.0216(4) Uani 1 1 d . . .
H22 H -0.1803 0.2029 0.2159 0.026 Uiso 1 1 calc R . .
C23 C -0.1567(2) 0.29933(15) 0.35148(16) 0.0215(4) Uani 1 1 d . . .
H23 H -0.1854 0.3595 0.3361 0.026 Uiso 1 1 calc R . .
C24 C -0.1089(2) 0.28053(15) 0.44571(16) 0.0214(4) Uani 1 1 d . . .
H24 H -0.0995 0.3262 0.5045 0.026 Uiso 1 1 calc R . .
C25 C -0.0777(2) 0.18193(15) 0.43687(16) 0.0211(4) Uani 1 1 d . . .
H25 H -0.0448 0.1498 0.4887 0.025 Uiso 1 1 calc R . .
C26 C -0.1042(2) 0.13991(15) 0.33770(16) 0.0204(4) Uani 1 1 d . . .
H26 H -0.0911 0.0746 0.3112 0.024 Uiso 1 1 calc R . .
C27 C 0.6699(2) 0.67121(16) 0.21684(17) 0.0263(5) Uani 1 1 d . . .
H27A H 0.7161 0.6228 0.2520 0.032 Uiso 1 1 calc R . .
H27B H 0.6069 0.7063 0.2570 0.032 Uiso 1 1 calc R . .
C28 C 0.5805(2) 0.61910(17) 0.12110(18) 0.0303(5) Uani 1 1 d . . .
H28A H 0.5052 0.5750 0.1337 0.036 Uiso 1 1 calc R . .
H28B H 0.6420 0.5793 0.0832 0.036 Uiso 1 1 calc R . .
C29 C 0.5113(2) 0.69152(18) 0.06263(18) 0.0319(5) Uani 1 1 d . . .
H29A H 0.4591 0.6561 -0.0009 0.038 Uiso 1 1 calc R . .
H29B H 0.4417 0.7263 0.0972 0.038 Uiso 1 1 calc R . .
C30 C 0.6234(2) 0.76450(18) 0.04734(17) 0.0307(5) Uani 1 1 d . . .
H30A H 0.5755 0.8137 0.0141 0.037 Uiso 1 1 calc R . .
H30B H 0.6852 0.7307 0.0053 0.037 Uiso 1 1 calc R . .
C31 C 0.7156(2) 0.81516(16) 0.14342(17) 0.0269(5) Uani 1 1 d . . .
H31A H 0.7911 0.8588 0.1304 0.032 Uiso 1 1 calc R . .
H31B H 0.6555 0.8555 0.1820 0.032 Uiso 1 1 calc R . .
C32 C 0.7846(2) 0.74312(15) 0.20154(15) 0.0210(4) Uani 1 1 d . . .
H32 H 0.8490 0.7058 0.1629 0.025 Uiso 1 1 calc R . .
C33 C 0.8756(2) 0.79551(17) 0.29676(17) 0.0284(5) Uani 1 1 d . . .
H33A H 0.9489 0.8397 0.2836 0.043 Uiso 1 1 calc R . .
H33B H 0.9216 0.7478 0.3318 0.043 Uiso 1 1 calc R . .
H33C H 0.8148 0.8327 0.3361 0.043 Uiso 1 1 calc R . .
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
W1 C20 1.959(2) . ?
W1 C21 1.966(2) . ?
W1 C24 2.3230(19) . ?
W1 C23 2.3351(19) . ?
W1 C25 2.3630(19) . ?
W1 C22 2.371(2) . ?
W1 C26 2.3795(19) . ?
W1 C13 2.4105(18) . ?
W1 P1 2.4955(5) . ?
W1 As1 2.7854(2) . ?
As1 P1 2.2543(5) . ?
As1 Fe1 2.4157(3) . ?
Fe1 C12 1.758(2) . ?
Fe1 C11 1.766(2) . ?
Fe1 C5 2.1100(19) . ?
Fe1 C4 2.1105(19) . ?
Fe1 C1 2.1111(19) . ?
Fe1 C2 2.1203(19) . ?
Fe1 C3 2.1389(19) . ?
P1 C13 1.7967(19) . ?
Si1 C14 1.872(2) . ?
Si1 C15 1.874(2) . ?
Si1 C16 1.885(2) . ?
Si1 C13 1.9044(19) . ?
Si2 C18 1.875(2) . ?
Si2 C19 1.883(2) . ?
Si2 C17 1.884(2) . ?
Si2 C13 1.8930(19) . ?
O1 C11 1.152(2) . ?
O2 C12 1.152(2) . ?
O3 C20 1.167(2) . ?
O4 C21 1.156(2) . ?
C1 C5 1.428(3) . ?
C1 C2 1.441(3) . ?
C1 C6 1.500(3) . ?
C2 C3 1.429(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.427(3) . ?
C3 C8 1.498(3) . ?
C4 C5 1.437(3) . ?
C4 C9 1.502(3) . ?
C5 C10 1.500(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C26 1.420(3) . ?
C22 C23 1.424(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.416(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.523(3) . ?
C27 C32 1.528(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.520(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.531(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.521(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.525(3) . ?
C32 H32 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
