#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:35:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180111 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/09/7100968.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_7100968
loop_
_publ_author_name
'Masaaki Okazaki'
'Kyeong A. Jung'
'Hiromi Tobita'
_publ_section_title
;
Regioselective Silylphosphination of Methyl Vinyl
Ketone with Complexes Containing Cyclic and Linear
Iron-Silicon-Phosphorus Reacting Sites
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b413861a
_journal_year                    2005
_chemical_formula_sum            'C29 H37 Fe O2 P Si'
_chemical_formula_weight         532.50
_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                 97.714(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1251(16)
_cell_length_b                   15.172(2)
_cell_length_c                   19.699(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2702.6(7)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.309
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100968
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
Fe1 Fe 0.27528(3) 0.30565(2) 0.908369(16) 0.01965(9) Uani 1 1 d . . .
Si1 Si 0.29319(7) 0.15613(4) 0.92489(3) 0.02511(15) Uani 1 1 d . . .
P1 P 0.15656(7) 0.29328(4) 0.80437(3) 0.02181(13) Uani 1 1 d . . .
C1 C 0.1177(3) 0.29660(15) 0.94756(11) 0.0236(5) Uani 1 1 d . . .
O1 O 0.0197(2) 0.29721(12) 0.97963(9) 0.0365(4) Uani 1 1 d . . .
C2 C 0.4280(3) 0.09050(17) 0.88036(15) 0.0387(6) Uani 1 1 d . . .
H1 H 0.4554 0.0366 0.9064 0.058 Uiso 1 1 calc R . .
H2 H 0.5168 0.1259 0.8775 0.058 Uiso 1 1 calc R . .
H3 H 0.3818 0.0750 0.8341 0.058 Uiso 1 1 calc R . .
C3 C 0.3274(3) 0.12274(19) 1.01824(14) 0.0408(7) Uani 1 1 d . . .
H4 H 0.2530 0.1502 1.0429 0.061 Uiso 1 1 calc R . .
H5 H 0.4262 0.1422 1.0383 0.061 Uiso 1 1 calc R . .
H6 H 0.3208 0.0585 1.0219 0.061 Uiso 1 1 calc R . .
O2 O 0.13801(18) 0.09540(11) 0.90000(10) 0.0359(4) Uani 1 1 d . . .
C4 C -0.0055(3) 0.12096(15) 0.88630(12) 0.0253(5) Uani 1 1 d . . .
C5 C -0.1013(3) 0.08815(19) 0.93696(14) 0.0407(6) Uani 1 1 d . . .
H7 H -0.2050 0.1015 0.9204 0.061 Uiso 1 1 calc R . .
H8 H -0.0727 0.1172 0.9812 0.061 Uiso 1 1 calc R . .
H9 H -0.0889 0.0243 0.9425 0.061 Uiso 1 1 calc R . .
C6 C -0.0525(3) 0.16727(15) 0.83063(12) 0.0281(5) Uani 1 1 d . . .
H10 H -0.1530 0.1854 0.8223 0.034 Uiso 1 1 calc R . .
C7 C 0.0502(3) 0.19122(17) 0.78083(12) 0.0329(6) Uani 1 1 d . . .
H11 H -0.0076 0.1991 0.7350 0.039 Uiso 1 1 calc R . .
H12 H 0.1203 0.1420 0.7778 0.039 Uiso 1 1 calc R . .
C8 C 0.2621(3) 0.29921(16) 0.73129(11) 0.0283(5) Uani 1 1 d . . .
C9 C 0.3497(3) 0.22754(18) 0.71839(14) 0.0383(6) Uani 1 1 d . . .
H13 H 0.3512 0.1767 0.7466 0.046 Uiso 1 1 calc R . .
C10 C 0.4345(4) 0.2289(2) 0.66517(15) 0.0459(7) Uani 1 1 d . . .
H14 H 0.4923 0.1790 0.6567 0.055 Uiso 1 1 calc R . .
C11 C 0.4352(4) 0.3033(2) 0.62418(14) 0.0446(7) Uani 1 1 d . . .
H15 H 0.4951 0.3050 0.5883 0.053 Uiso 1 1 calc R . .
C12 C 0.3486(3) 0.37472(19) 0.63587(14) 0.0399(7) Uani 1 1 d . . .
H16 H 0.3482 0.4255 0.6077 0.048 Uiso 1 1 calc R . .
C13 C 0.2618(3) 0.37280(17) 0.68864(13) 0.0340(6) Uani 1 1 d . . .
H17 H 0.2016 0.4221 0.6958 0.041 Uiso 1 1 calc R . .
C14 C 0.0090(3) 0.37549(16) 0.78242(12) 0.0258(5) Uani 1 1 d . . .
C15 C -0.0790(3) 0.3764(2) 0.71843(13) 0.0397(7) Uani 1 1 d . . .
H18 H -0.0607 0.3350 0.6844 0.048 Uiso 1 1 calc R . .
C16 C -0.1920(3) 0.4369(2) 0.70441(15) 0.0511(8) Uani 1 1 d . . .
H19 H -0.2507 0.4367 0.6608 0.061 Uiso 1 1 calc R . .
C17 C -0.2204(3) 0.4972(2) 0.75280(16) 0.0470(8) Uani 1 1 d . . .
H20 H -0.2984 0.5386 0.7427 0.056 Uiso 1 1 calc R . .
C18 C -0.1353(3) 0.49764(18) 0.81617(15) 0.0383(6) Uani 1 1 d . . .
H21 H -0.1543 0.5395 0.8498 0.046 Uiso 1 1 calc R . .
C19 C -0.0213(3) 0.43658(16) 0.83092(13) 0.0293(5) Uani 1 1 d . . .
H22 H 0.0363 0.4368 0.8748 0.035 Uiso 1 1 calc R . .
C20 C 0.3318(3) 0.43111(16) 0.95375(13) 0.0312(6) Uani 1 1 d . . .
C21 C 0.3990(3) 0.36133(17) 0.99584(13) 0.0317(6) Uani 1 1 d . . .
C22 C 0.4972(3) 0.31607(17) 0.95795(14) 0.0338(6) Uani 1 1 d . . .
C23 C 0.4862(3) 0.35431(17) 0.89134(14) 0.0334(6) Uani 1 1 d . . .
C24 C 0.3840(3) 0.42670(16) 0.88953(13) 0.0313(6) Uani 1 1 d . . .
C25 C 0.2349(3) 0.50107(18) 0.97842(16) 0.0450(7) Uani 1 1 d . . .
H23 H 0.2945 0.5392 1.0115 0.067 Uiso 1 1 calc R . .
H24 H 0.1565 0.4732 1.0004 0.067 Uiso 1 1 calc R . .
H25 H 0.1904 0.5365 0.9394 0.067 Uiso 1 1 calc R . .
C26 C 0.3796(4) 0.3474(2) 1.07016(14) 0.0510(8) Uani 1 1 d . . .
H26 H 0.3954 0.4034 1.0950 0.076 Uiso 1 1 calc R . .
H27 H 0.4516 0.3039 1.0906 0.076 Uiso 1 1 calc R . .
H28 H 0.2792 0.3261 1.0730 0.076 Uiso 1 1 calc R . .
C27 C 0.6199(3) 0.2542(2) 0.98674(18) 0.0502(8) Uani 1 1 d . . .
H29 H 0.6099 0.2404 1.0345 0.075 Uiso 1 1 calc R . .
H30 H 0.7158 0.2824 0.9846 0.075 Uiso 1 1 calc R . .
H31 H 0.6135 0.1997 0.9598 0.075 Uiso 1 1 calc R . .
C28 C 0.5840(3) 0.3318(2) 0.83810(18) 0.0512(8) Uani 1 1 d . . .
H32 H 0.6832 0.3557 0.8520 0.077 Uiso 1 1 calc R . .
H33 H 0.5424 0.3573 0.7940 0.077 Uiso 1 1 calc R . .
H34 H 0.5899 0.2676 0.8337 0.077 Uiso 1 1 calc R . .
C29 C 0.3548(4) 0.49462(18) 0.83317(15) 0.0460(8) Uani 1 1 d . . .
H35 H 0.2494 0.4945 0.8151 0.069 Uiso 1 1 calc R . .
H36 H 0.4130 0.4803 0.7963 0.069 Uiso 1 1 calc R . .
H37 H 0.3830 0.5531 0.8516 0.069 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
Fe1 C1 1.727(2) . ?
Fe1 C21 2.106(2) . ?
Fe1 C23 2.130(2) . ?
Fe1 C22 2.133(2) . ?
Fe1 C20 2.137(2) . ?
Fe1 C24 2.144(2) . ?
Fe1 P1 2.1931(7) . ?
Fe1 Si1 2.2944(8) . ?
Si1 O2 1.7053(18) . ?
Si1 C2 1.888(3) . ?
Si1 C3 1.893(3) . ?
P1 C8 1.839(2) . ?
P1 C14 1.843(2) . ?
P1 C7 1.853(3) . ?
C1 O1 1.162(3) . ?
O2 C4 1.358(3) . ?
C4 C6 1.324(3) . ?
C4 C5 1.497(3) . ?
C6 C7 1.490(4) . ?
C8 C9 1.393(4) . ?
C8 C13 1.397(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.379(4) . ?
C12 C13 1.389(4) . ?
C14 C19 1.386(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.380(4) . ?
C16 C17 1.371(5) . ?
C17 C18 1.379(4) . ?
C18 C19 1.394(4) . ?
C20 C24 1.412(4) . ?
C20 C21 1.431(4) . ?
C20 C25 1.504(4) . ?
C21 C22 1.418(4) . ?
C21 C26 1.513(4) . ?
C22 C23 1.426(4) . ?
C22 C27 1.512(4) . ?
C23 C24 1.438(4) . ?
C23 C28 1.505(4) . ?
C24 C29 1.512(4) . ?
