#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061528.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_4061528
_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.029(3)
_cell_length_b                   10.442(2)
_cell_length_c                   15.187(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1836.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.578
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe Fe 0.18621(5) 0.24756(5) 0.38798(4) 0.03921(16) Uani 1 1 d . . .
Cr Cr -0.33679(5) 0.32834(6) 0.36684(5) 0.04332(18) Uani 1 1 d . . .
O1 O -0.4649(4) 0.5634(4) 0.3936(3) 0.0851(12) Uani 1 1 d . . .
O2 O -0.1445(4) 0.5036(4) 0.3579(4) 0.0957(15) Uani 1 1 d . . .
O3 O -0.4400(5) 0.3645(5) 0.1661(3) 0.0986(15) Uani 1 1 d . . .
C1 C 0.1816(4) 0.2056(5) 0.5185(3) 0.0565(12) Uani 1 1 d . . .
H1 H 0.1733 0.2740 0.5696 0.068 Uiso 1 1 calc R . .
C2 C 0.0887(3) 0.1423(4) 0.4525(3) 0.0463(9) Uani 1 1 d . . .
C3 C 0.1396(4) 0.0634(4) 0.3970(4) 0.0581(11) Uani 1 1 d . . .
H3 H 0.0935 0.0052 0.3401 0.070 Uiso 1 1 calc R . .
C4 C 0.2616(4) 0.0749(5) 0.4298(4) 0.0679(15) Uani 1 1 d . . .
H4 H 0.3242 0.0258 0.4027 0.081 Uiso 1 1 calc R . .
C5 C 0.2864(4) 0.1603(6) 0.5030(4) 0.0678(15) Uani 1 1 d . . .
H5 H 0.3720 0.1880 0.5421 0.081 Uiso 1 1 calc R . .
C6 C 0.0758(5) 0.3649(5) 0.3011(4) 0.0671(14) Uani 1 1 d . . .
H6 H -0.0171 0.3631 0.2870 0.081 Uiso 1 1 calc R . .
C7 C 0.1420(6) 0.2954(6) 0.2544(3) 0.0789(17) Uani 1 1 d . . .
H7 H 0.1090 0.2302 0.1982 0.095 Uiso 1 1 calc R . .
C8 C 0.2574(6) 0.3255(7) 0.2933(5) 0.083(2) Uani 1 1 d . . .
H8 H 0.3300 0.2873 0.2726 0.100 Uiso 1 1 calc R . .
C9 C 0.2632(6) 0.4117(6) 0.3621(5) 0.0848(19) Uani 1 1 d . . .
H9 H 0.3410 0.4542 0.4048 0.102 Uiso 1 1 calc R . .
C10 C 0.1503(6) 0.4353(5) 0.3678(4) 0.0760(16) Uani 1 1 d . . .
H10 H 0.1264 0.4980 0.4163 0.091 Uiso 1 1 calc R . .
C11 C -0.0805(4) 0.2252(4) 0.5061(3) 0.0449(9) Uani 1 1 d . . .
H11 H -0.0322 0.2751 0.5667 0.054 Uiso 1 1 calc R . .
C12 C -0.0345(3) 0.1593(4) 0.4432(3) 0.0428(8) Uani 1 1 d . . .
C13 C -0.1242(3) 0.1064(4) 0.3695(3) 0.0443(8) Uani 1 1 d . . .
H13A H -0.1163 0.0035 0.3670 0.053 Uiso 1 1 calc R . .
H13B H -0.1204 0.1460 0.3047 0.053 Uiso 1 1 calc R . .
C14 C -0.2340(3) 0.1429(4) 0.3902(3) 0.0435(8) Uani 1 1 d . . .
C15 C -0.2067(3) 0.2133(4) 0.4736(3) 0.0431(8) Uani 1 1 d . . .
C16 C -0.2954(4) 0.2557(5) 0.5113(3) 0.0571(11) Uani 1 1 d . . .
H16 H -0.2757 0.3102 0.5740 0.069 Uiso 1 1 calc R . .
C17 C -0.4102(5) 0.2248(5) 0.4647(4) 0.0656(14) Uani 1 1 d . . .
H17 H -0.4791 0.2546 0.4933 0.079 Uiso 1 1 calc R . .
C18 C -0.4372(4) 0.1568(5) 0.3827(4) 0.0654(14) Uani 1 1 d . . .
H18 H -0.5263 0.1352 0.3485 0.078 Uiso 1 1 calc R . .
C19 C -0.3488(4) 0.1160(4) 0.3440(4) 0.0554(11) Uani 1 1 d . . .
H19 H -0.3696 0.0649 0.2798 0.066 Uiso 1 1 calc R . .
C20 C -0.2190(4) 0.4347(4) 0.3602(4) 0.0598(12) Uani 1 1 d . . .
C21 C -0.4152(4) 0.4718(5) 0.3842(3) 0.0553(10) Uani 1 1 d . . .
C22 C -0.4002(5) 0.3495(5) 0.2437(4) 0.0654(13) 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 C10 2.013(5) . ?
Fe C6 2.014(5) . ?
Fe C7 2.016(5) . ?
Fe C3 2.018(4) . ?
Fe C8 2.033(5) . ?
Fe C9 2.036(5) . ?
Fe C4 2.041(5) . ?
Fe C2 2.042(4) . ?
Fe C1 2.045(4) . ?
Fe C5 2.048(4) . ?
Cr C20 1.825(5) . ?
Cr C21 1.827(5) . ?
Cr C22 1.831(5) . ?
Cr C17 2.207(5) . ?
Cr C18 2.210(4) . ?
Cr C19 2.243(5) . ?
Cr C16 2.246(5) . ?
Cr C15 2.269(4) . ?
Cr C14 2.273(4) . ?
O1 C21 1.158(6) . ?
O2 C20 1.157(6) . ?
O3 C22 1.158(6) . ?
C1 C5 1.424(7) . ?
C1 C2 1.443(6) . ?
C1 H1 1.0800 . ?
C2 C3 1.430(6) . ?
C2 C12 1.461(5) . ?
C3 C4 1.421(7) . ?
C3 H3 1.0800 . ?
C4 C5 1.393(8) . ?
C4 H4 1.0800 . ?
C5 H5 1.0800 . ?
C6 C10 1.371(9) . ?
C6 C7 1.403(8) . ?
C6 H6 1.0800 . ?
C7 C8 1.390(9) . ?
C7 H7 1.0800 . ?
C8 C9 1.367(9) . ?
C8 H8 1.0800 . ?
C9 C10 1.406(9) . ?
C9 H9 1.0800 . ?
C10 H10 1.0800 . ?
C11 C12 1.405(6) . ?
C11 C15 1.469(6) . ?
C11 H11 1.0800 . ?
C12 C13 1.438(5) . ?
C13 C14 1.488(5) . ?
C13 H13A 1.0800 . ?
C13 H13B 1.0800 . ?
C14 C19 1.398(6) . ?
C14 C15 1.423(6) . ?
C15 C16 1.411(6) . ?
C16 C17 1.408(8) . ?
C16 H16 1.0800 . ?
C17 C18 1.394(8) . ?
C17 H17 1.0800 . ?
C18 C19 1.413(7) . ?
C18 H18 1.0800 . ?
C19 H19 1.0800 . ?
