#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061529.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_4061529
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050307c
_journal_year                    2005
_chemical_formula_moiety         \h^5^-(2-ferrocenyl)-indene]-Cr(CO)~3~
_chemical_formula_sum            'C22 H16 Cr Fe O3'
_chemical_formula_weight         436.20
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.005(3)
_cell_length_b                   7.315(2)
_cell_length_c                   11.760(3)
_cell_measurement_temperature    293(2)
_cell_volume                     943.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.536
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4061529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Fe Fe 0.15041(5) 0.52037(7) 0.70937(4) 0.03575(14) Uani 1 1 d . . .
Cr Cr -0.33556(5) 0.25293(9) 0.76176(4) 0.03747(16) Uani 1 1 d . . .
O1 O -0.4593(5) 0.1108(11) 0.9578(4) 0.117(2) Uani 1 1 d . . .
O2 O -0.1635(4) -0.0561(8) 0.7932(5) 0.0909(15) Uani 1 1 d . . .
O3 O -0.4973(5) 0.0187(12) 0.6103(4) 0.124(2) Uani 1 1 d . . .
C1 C 0.1706(3) 0.4684(7) 0.8805(4) 0.0476(10) Uani 1 1 d . . .
H1 H 0.1793 0.5546 0.9387 0.057 Uiso 1 1 calc R . .
C2 C 0.0579(3) 0.3934(6) 0.8307(3) 0.0362(7) Uani 1 1 d . . .
C3 C 0.0867(3) 0.2679(6) 0.7442(4) 0.0407(8) Uani 1 1 d . . .
H3 H 0.0310 0.1997 0.6978 0.049 Uiso 1 1 calc R . .
C4 C 0.2161(4) 0.2656(7) 0.7412(5) 0.0535(11) Uani 1 1 d . . .
H4 H 0.2594 0.1955 0.6924 0.064 Uiso 1 1 calc R . .
C5 C 0.2667(4) 0.3870(8) 0.8244(5) 0.0572(13) Uani 1 1 d . . .
H5 H 0.3494 0.4105 0.8405 0.069 Uiso 1 1 calc R . .
C6 C 0.0406(5) 0.7185(8) 0.6347(5) 0.0631(13) Uani 1 1 d . . .
H6 H -0.0396 0.7417 0.6496 0.076 Uiso 1 1 calc R . .
C7 C 0.0773(7) 0.5983(9) 0.5521(4) 0.0727(17) Uani 1 1 d . . .
H7 H 0.0264 0.5273 0.5027 0.087 Uiso 1 1 calc R . .
C8 C 0.2046(8) 0.6044(10) 0.5572(6) 0.094(3) Uani 1 1 d . . .
H8 H 0.2533 0.5380 0.5113 0.113 Uiso 1 1 calc R . .
C9 C 0.2465(5) 0.7274(10) 0.6432(7) 0.0796(19) Uani 1 1 d . . .
H9 H 0.3273 0.7572 0.6649 0.096 Uiso 1 1 calc R . .
C10 C 0.1424(6) 0.7971(7) 0.6904(5) 0.0713(17) Uani 1 1 d . . .
H10 H 0.1426 0.8820 0.7492 0.086 Uiso 1 1 calc R . .
C11 C -0.0622(3) 0.4403(6) 0.8669(3) 0.0373(7) Uani 1 1 d . . .
C12 C -0.0879(4) 0.4858(8) 0.9730(3) 0.0547(13) Uani 1 1 d . . .
H12 H -0.0303 0.4877 1.0357 0.066 Uiso 1 1 calc R . .
C13 C -0.2197(4) 0.5329(10) 0.9788(4) 0.0622(14) Uani 1 1 d . . .
H13A H -0.2295 0.6582 1.0035 0.075 Uiso 1 1 calc R . .
H13B H -0.2583 0.4515 1.0299 0.075 Uiso 1 1 calc R . .
C14 C -0.2708(3) 0.5068(7) 0.8574(3) 0.0442(9) Uani 1 1 d . . .
C15 C -0.1768(3) 0.4503(6) 0.7917(3) 0.0354(7) Uani 1 1 d . . .
C16 C -0.2016(3) 0.4197(6) 0.6729(3) 0.0374(8) Uani 1 1 d . . .
H16 H -0.1409 0.3777 0.6291 0.045 Uiso 1 1 calc R . .
C17 C -0.3194(4) 0.4541(8) 0.6228(3) 0.0504(10) Uani 1 1 d . . .
H17 H -0.3361 0.4377 0.5446 0.061 Uiso 1 1 calc R . .
C18 C -0.4131(4) 0.5132(11) 0.6888(4) 0.0587(12) Uani 1 1 d . . .
H18 H -0.4909 0.5351 0.6541 0.070 Uiso 1 1 calc R . .
C19 C -0.3891(4) 0.5388(9) 0.8065(4) 0.0577(12) Uani 1 1 d . . .
H19 H -0.4507 0.5767 0.8505 0.069 Uiso 1 1 calc R . .
C20 C -0.2296(4) 0.0611(7) 0.7814(5) 0.0518(11) Uani 1 1 d . . .
C21 C -0.4124(4) 0.1672(10) 0.8815(4) 0.0639(14) Uani 1 1 d . . .
C22 C -0.4353(5) 0.1094(10) 0.6679(5) 0.0681(16) 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
Fe C4 2.023(5) . ?
Fe C8 2.029(5) . ?
Fe C3 2.029(4) . ?
Fe C5 2.030(4) . ?
Fe C7 2.034(5) . ?
Fe C6 2.037(5) . ?
Fe C10 2.038(5) . ?
Fe C9 2.039(5) . ?
Fe C1 2.041(4) . ?
Fe C2 2.046(4) . ?
Cr C21 1.815(5) . ?
Cr C22 1.821(5) . ?
Cr C20 1.826(5) . ?
Cr C17 2.217(5) . ?
Cr C18 2.228(7) . ?
Cr C16 2.240(4) . ?
Cr C19 2.247(6) . ?
Cr C14 2.255(5) . ?
Cr C15 2.270(4) . ?
O1 C21 1.150(7) . ?
O2 C20 1.126(7) . ?
O3 C22 1.134(7) . ?
C1 C5 1.424(7) . ?
C1 C2 1.434(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.426(6) . ?
C2 C11 1.464(5) . ?
C3 C4 1.428(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.374(8) . ?
C6 C7 1.395(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.345(5) . ?
C11 C15 1.479(5) . ?
C12 C13 1.499(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.500(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.405(6) . ?
C14 C15 1.406(5) . ?
C15 C16 1.418(5) . ?
C16 C17 1.399(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.411(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(7) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
