#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101081.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_4101081
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057665r
_journal_year                    2006
_chemical_formula_sum            'C45 H45 Cl2 F6 Fe P3'
_chemical_formula_weight         919.47
_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                98.1820(10)
_cell_angle_beta                 99.9560(10)
_cell_angle_gamma                103.8380(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4160(2)
_cell_length_b                   14.1614(2)
_cell_length_c                   15.0200(2)
_cell_measurement_temperature    120(1)
_cell_volume                     2079.38(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.469
_cod_database_code               4101081
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
Cl1 Cl 0.67448(9) 0.14861(6) 0.72092(5) 0.0482(2) Uani 1 1 d . . .
Cl2 Cl 0.44307(8) -0.01637(6) 0.62171(5) 0.04563(18) Uani 1 1 d . . .
C45 C 0.5386(3) 0.1062(2) 0.6245(2) 0.0416(7) Uani 1 1 d . . .
H45A H 0.5735 0.1082 0.5688 0.050 Uiso 1 1 calc R . .
H45B H 0.4800 0.1500 0.6260 0.050 Uiso 1 1 calc R . .
P3 P 0.34210(7) 0.32242(5) 0.67222(5) 0.02908(16) Uani 1 1 d . . .
F1 F 0.35317(19) 0.36791(16) 0.77751(12) 0.0539(5) Uani 1 1 d . . .
F2 F 0.18159(17) 0.30030(13) 0.65320(16) 0.0537(5) Uani 1 1 d . . .
F3 F 0.3352(3) 0.27883(17) 0.56752(13) 0.0672(6) Uani 1 1 d . . .
F4 F 0.50335(16) 0.34327(14) 0.69127(12) 0.0425(4) Uani 1 1 d . . .
F5 F 0.35304(19) 0.42977(13) 0.64843(15) 0.0533(5) Uani 1 1 d . . .
F6 F 0.3302(2) 0.21519(14) 0.69691(16) 0.0553(5) Uani 1 1 d . . .
Fe1 Fe 0.06198(3) 0.32041(2) 0.23628(2) 0.01782(10) Uani 1 1 d . . .
P1 P -0.07947(6) 0.24528(4) 0.10030(4) 0.02065(13) Uani 1 1 d . . .
P2 P -0.07715(6) 0.20749(4) 0.29704(4) 0.02042(14) Uani 1 1 d . . .
C1 C 0.2213(2) 0.44617(17) 0.22761(16) 0.0249(5) Uani 1 1 d . . .
C2 C 0.2448(2) 0.42136(17) 0.31701(16) 0.0236(5) Uani 1 1 d . . .
C3 C 0.1344(2) 0.43172(17) 0.35767(16) 0.0229(5) Uani 1 1 d . . .
C4 C 0.0415(2) 0.46326(17) 0.29359(16) 0.0230(5) Uani 1 1 d . . .
C5 C 0.0968(2) 0.47281(17) 0.21389(16) 0.0240(5) Uani 1 1 d . . .
C6 C 0.3197(3) 0.4504(2) 0.16531(19) 0.0332(6) Uani 1 1 d . . .
H6A H 0.3948 0.4281 0.1922 0.050 Uiso 1 1 calc R . .
H6B H 0.3517 0.5174 0.1571 0.050 Uiso 1 1 calc R . .
H6C H 0.2755 0.4085 0.1066 0.050 Uiso 1 1 calc R . .
C7 C 0.3706(3) 0.3985(2) 0.36204(19) 0.0331(6) Uani 1 1 d . . .
H7A H 0.4287 0.3958 0.3192 0.050 Uiso 1 1 calc R . .
H7B H 0.3469 0.3357 0.3808 0.050 Uiso 1 1 calc R . .
H7C H 0.4168 0.4493 0.4150 0.050 Uiso 1 1 calc R . .
C8 C 0.1291(3) 0.4297(2) 0.45628(16) 0.0304(5) Uani 1 1 d . . .
H8A H 0.0439 0.4382 0.4668 0.046 Uiso 1 1 calc R . .
H8B H 0.2015 0.4823 0.4953 0.046 Uiso 1 1 calc R . .
H8C H 0.1387 0.3672 0.4700 0.046 Uiso 1 1 calc R . .
C9 C -0.0755(3) 0.4995(2) 0.31550(18) 0.0316(5) Uani 1 1 d . . .
H9A H -0.0923 0.4836 0.3732 0.047 Uiso 1 1 calc R . .
H9B H -0.1546 0.4681 0.2677 0.047 Uiso 1 1 calc R . .
H9C H -0.0545 0.5700 0.3197 0.047 Uiso 1 1 calc R . .
C10 C 0.0440(3) 0.51978(19) 0.13723(18) 0.0321(6) Uani 1 1 d . . .
H10A H -0.0420 0.5298 0.1438 0.048 Uiso 1 1 calc R . .
H10B H 0.0336 0.4772 0.0792 0.048 Uiso 1 1 calc R . .
H10C H 0.1068 0.5824 0.1395 0.048 Uiso 1 1 calc R . .
C11 C -0.1642(3) 0.12126(18) 0.11521(17) 0.0286(5) Uani 1 1 d . . .
H11A H -0.2386 0.0894 0.0630 0.034 Uiso 1 1 calc R . .
H11B H -0.1009 0.0809 0.1192 0.034 Uiso 1 1 calc R . .
C12 C -0.2171(3) 0.1316(2) 0.20341(17) 0.0300(5) Uani 1 1 d . . .
H12A H -0.2513 0.0668 0.2176 0.036 Uiso 1 1 calc R . .
H12B H -0.2905 0.1630 0.1959 0.036 Uiso 1 1 calc R . .
C13 C -0.2205(2) 0.29424(18) 0.05648(16) 0.0243(5) Uani 1 1 d . . .
C14 C -0.2767(3) 0.3456(2) 0.11809(18) 0.0313(5) Uani 1 1 d . . .
H14 H -0.2423 0.3544 0.1810 0.038 Uiso 1 1 calc R . .
C15 C -0.3837(3) 0.3839(2) 0.0872(2) 0.0385(6) Uani 1 1 d . . .
H15 H -0.4197 0.4187 0.1293 0.046 Uiso 1 1 calc R . .
C16 C -0.4366(3) 0.3703(2) -0.0065(2) 0.0376(6) Uani 1 1 d . . .
H16 H -0.5078 0.3962 -0.0274 0.045 Uiso 1 1 calc R . .
C17 C -0.3829(3) 0.3179(2) -0.06893(19) 0.0349(6) Uani 1 1 d . . .
H17 H -0.4192 0.3078 -0.1317 0.042 Uiso 1 1 calc R . .
C18 C -0.2751(3) 0.28045(19) -0.03814(17) 0.0279(5) Uani 1 1 d . . .
H18 H -0.2390 0.2460 -0.0804 0.033 Uiso 1 1 calc R . .
C19 C -0.0089(2) 0.22238(18) -0.00129(16) 0.0250(5) Uani 1 1 d . . .
C20 C 0.0731(3) 0.3011(2) -0.02753(17) 0.0301(5) Uani 1 1 d . . .
H20 H 0.0944 0.3642 0.0083 0.036 Uiso 1 1 calc R . .
C21 C 0.1243(3) 0.2875(2) -0.10648(19) 0.0374(6) Uani 1 1 d . . .
H21 H 0.1809 0.3409 -0.1226 0.045 Uiso 1 1 calc R . .
C22 C 0.0904(3) 0.1938(2) -0.16110(19) 0.0421(7) Uani 1 1 d . . .
H22 H 0.1233 0.1843 -0.2145 0.051 Uiso 1 1 calc R . .
C23 C 0.0081(3) 0.1149(2) -0.1362(2) 0.0430(7) Uani 1 1 d . . .
H23 H -0.0147 0.0523 -0.1732 0.052 Uiso 1 1 calc R . .
C24 C -0.0412(3) 0.1279(2) -0.05648(19) 0.0351(6) Uani 1 1 d . . .
H24 H -0.0957 0.0740 -0.0397 0.042 Uiso 1 1 calc R . .
C25 C 0.0055(2) 0.11908(17) 0.34280(15) 0.0226(5) Uani 1 1 d . . .
C26 C -0.0692(3) 0.02503(18) 0.34874(17) 0.0270(5) Uani 1 1 d . . .
H26 H -0.1627 0.0057 0.3277 0.032 Uiso 1 1 calc R . .
C27 C -0.0039(3) -0.03978(19) 0.38615(17) 0.0309(5) Uani 1 1 d . . .
H27 H -0.0539 -0.1026 0.3895 0.037 Uiso 1 1 calc R . .
C28 C 0.1346(3) -0.0115(2) 0.41834(18) 0.0325(6) Uani 1 1 d . . .
H28 H 0.1776 -0.0552 0.4432 0.039 Uiso 1 1 calc R . .
C29 C 0.2089(3) 0.0812(2) 0.4137(2) 0.0366(6) Uani 1 1 d . . .
H29 H 0.3021 0.1002 0.4359 0.044 Uiso 1 1 calc R . .
C30 C 0.1454(3) 0.14685(19) 0.37619(19) 0.0306(5) Uani 1 1 d . . .
H30 H 0.1964 0.2095 0.3733 0.037 Uiso 1 1 calc R . .
C31 C -0.1620(2) 0.24168(18) 0.38908(17) 0.0256(5) Uani 1 1 d . . .
C32 C -0.1071(3) 0.23894(18) 0.48032(17) 0.0268(5) Uani 1 1 d . . .
H32 H -0.0287 0.2185 0.4937 0.032 Uiso 1 1 calc R . .
C33 C -0.1686(3) 0.26644(19) 0.55104(19) 0.0333(6) Uani 1 1 d . . .
H33 H -0.1309 0.2642 0.6113 0.040 Uiso 1 1 calc R . .
C34 C -0.2852(3) 0.2971(2) 0.5329(2) 0.0413(7) Uani 1 1 d . . .
H34 H -0.3256 0.3160 0.5805 0.050 Uiso 1 1 calc R . .
C35 C -0.3410(3) 0.2994(3) 0.4432(2) 0.0455(7) Uani 1 1 d . . .
H35 H -0.4202 0.3191 0.4304 0.055 Uiso 1 1 calc R . .
C36 C -0.2800(3) 0.2726(2) 0.3714(2) 0.0376(6) Uani 1 1 d . . .
H36 H -0.3182 0.2753 0.3114 0.045 Uiso 1 1 calc R . .
C37 C 0.1563(2) 0.23168(18) 0.19535(17) 0.0249(5) Uani 1 1 d . . .
C38 C 0.2256(3) 0.1845(2) 0.16200(19) 0.0335(6) Uani 1 1 d . . .
C39 C 0.3071(2) 0.13196(19) 0.11857(19) 0.0309(5) Uani 1 1 d . . .
C40 C 0.3372(3) 0.1525(2) 0.0353(2) 0.0383(6) Uani 1 1 d . . .
H40 H 0.3057 0.2009 0.0097 0.046 Uiso 1 1 calc R . .
C41 C 0.4130(3) 0.1022(2) -0.0097(2) 0.0354(6) Uani 1 1 d . . .
H41 H 0.4320 0.1177 -0.0650 0.042 Uiso 1 1 calc R . .
C42 C 0.4618(2) 0.02857(17) 0.02572(17) 0.0254(5) Uani 1 1 d . . .
C43 C 0.4339(3) 0.0096(2) 0.10967(19) 0.0356(6) Uani 1 1 d . . .
H43 H 0.4665 -0.0382 0.1356 0.043 Uiso 1 1 calc R . .
C44 C 0.3586(3) 0.0601(2) 0.15566(19) 0.0367(6) Uani 1 1 d . . .
H44 H 0.3421 0.0460 0.2119 0.044 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
Cl1 C45 1.760(3) . ?
Cl2 C45 1.773(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
P3 F3 1.588(2) . ?
P3 F2 1.5918(18) . ?
P3 F5 1.5930(18) . ?
P3 F1 1.5939(18) . ?
P3 F6 1.5953(18) . ?
P3 F4 1.6008(17) . ?
Fe1 C37 1.872(2) . ?
Fe1 C3 2.125(2) . ?
Fe1 C2 2.132(2) . ?
Fe1 C4 2.157(2) . ?
Fe1 C1 2.161(2) . ?
Fe1 C5 2.186(2) . ?
Fe1 P1 2.2507(6) . ?
Fe1 P2 2.2922(6) . ?
P1 C19 1.826(2) . ?
P1 C11 1.831(2) . ?
P1 C13 1.832(2) . ?
P2 C25 1.827(2) . ?
P2 C31 1.834(2) . ?
P2 C12 1.836(3) . ?
C1 C5 1.425(3) . ?
C1 C2 1.431(3) . ?
C1 C6 1.499(3) . ?
C2 C3 1.419(3) . ?
C2 C7 1.496(3) . ?
C3 C4 1.438(3) . ?
C3 C8 1.496(3) . ?
C4 C5 1.425(3) . ?
C4 C9 1.499(3) . ?
C5 C10 1.498(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.388(4) . ?
C13 C18 1.403(3) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C24 1.401(4) . ?
C20 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.395(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.397(4) . ?
C31 C32 1.400(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.395(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.216(4) . ?
C38 C39 1.434(4) . ?
C39 C40 1.393(4) . ?
C39 C44 1.397(4) . ?
C40 C41 1.381(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.395(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(4) . ?
C42 C42 1.492(5) 2_655 ?
C43 C44 1.385(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
