#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101133.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_8101133
loop_
_publ_author_name
'Hu, M.-L.'
'Jin, Z.-M.'
'Miao, Q.'
'Fang, L.-P.'
_publ_section_title
;
Crystal structure of tris(acetylacetonato)iron(III), C₁₅H₂₁O₆Fe, 
at 20 K
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              597
_journal_page_last               598
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C15 H21 O6 Fe'
_chemical_formula_sum            'C15 H21 Fe O6'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.561(3)
_cell_length_b                   15.434(4)
_cell_length_c                   13.578(3)
_cell_measurement_temperature    20.0
_cell_volume                     3470(2)
_diffrn_ambient_temperature      20.0
_exptl_crystal_density_diffrn    1.352
_refine_ls_R_factor_obs          0.0530
_refine_ls_wR_factor_obs         0.0590
_cod_original_formula_sum        'C15 H21 O6 Fe'
_cod_database_code               8101133
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'1/2+x,1/2-y,  -z'
'  -x,1/2+y,1/2-z'
'1/2-x,  -y,1/2+z'
'  -x,  -y,  -z'
'1/2-x,1/2+y,  +z'
'  +x,1/2-y,1/2+z'
'1/2+x,  +y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe 0.25418(4) 0.64276(4) 0.23083(5) 0.0518 Uani ? ?
O1 0.3324(2) 0.7029(2) 0.3203(2) 0.0635 Uani ? ?
O2 0.3498(2) 0.5940(2) 0.1605(2) 0.0685 Uani ? ?
O3 0.2502(2) 0.5443(2) 0.3258(2) 0.0649 Uani ? ?
O4 0.1786(2) 0.5767(2) 0.1469(2) 0.0660 Uani ? ?
O5 0.1669(2) 0.7028(2) 0.3041(2) 0.0653 Uani ? ?
O6 0.2485(2) 0.7382(2) 0.1323(2) 0.0641 Uani ? ?
C1 0.4476(4) 0.7386(5) 0.4122(4) 0.1006 Uani ? ?
C2 0.4083(3) 0.6911(4) 0.3290(4) 0.0651 Uani ? ?
C3 0.4534(3) 0.6397(4) 0.2666(4) 0.0818 Uani ? ?
C4 0.4231(3) 0.5970(3) 0.1844(4) 0.0669 Uani ? ?
C5 0.4806(4) 0.5499(5) 0.1166(5) 0.1061 Uani ? ?
C6 0.2210(4) 0.4147(3) 0.4085(4) 0.0895 Uani ? ?
C7 0.2119(3) 0.4740(4) 0.3217(4) 0.0632 Uani ? ?
C8 0.1617(3) 0.4512(3) 0.2422(4) 0.0761 Uani ? ?
C9 0.1483(3) 0.5024(4) 0.1610(4) 0.0660 Uani ? ?
C10 0.0917(4) 0.4724(5) 0.0806(4) 0.1073 Uani ? ?
C11 0.0776(4) 0.8065(5) 0.3654(5) 0.1219 Uani ? ?
C12 0.1356(3) 0.7759(4) 0.2875(4) 0.0703 Uani ? ?
C13 0.1507(4) 0.8249(4) 0.2055(5) 0.0870 Uani ? ?
C14 0.2047(4) 0.8036(4) 0.1310(4) 0.0663 Uani ? ?
C15 0.2110(4) 0.8620(4) 0.0428(4) 0.0964 Uani ? ?
H1 0.4157 0.7303 0.4703 0.1404 Uiso ? ?
H2 0.4525 0.7968 0.3974 0.1650 Uiso ? ?
H3 0.4998 0.7132 0.4238 0.1516 Uiso ? ?
H4 0.5091 0.6333 0.2803 0.0954 Uiso ? ?
H5 0.5226 0.5898 0.0974 0.1900 Uiso ? ?
H6 0.5025 0.5021 0.1475 0.1304 Uiso ? ?
H7 0.4519 0.5336 0.0582 0.1917 Uiso ? ?
H8 0.2741 0.4225 0.4359 0.1358 Uiso ? ?
H9 0.2155 0.3564 0.3878 0.1010 Uiso ? ?
H10 0.1821 0.4283 0.4565 0.1568 Uiso ? ?
H11 0.1343 0.3974 0.2450 0.0869 Uiso ? ?
H12 0.0903 0.4097 0.0803 0.1819 Uiso ? ?
H13 0.0396 0.4936 0.0913 0.1588 Uiso ? ?
H14 0.1115 0.4909 0.0182 0.1302 Uiso ? ?
H15 0.0528 0.7582 0.3963 0.1513 Uiso ? ?
H16 0.0393 0.8438 0.3388 0.1835 Uiso ? ?
H17 0.1083 0.8374 0.4157 0.2370 Uiso ? ?
H18 0.1214 0.8773 0.1987 0.0634 Uiso ? ?
H19 0.1707 0.8468 -0.0042 0.1030 Uiso ? ?
H20 0.2030 0.9207 0.0626 0.1489 Uiso ? ?
H21 0.2628 0.8564 0.0137 0.1226 Uiso ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe O(1) 2.004(3) ? ? yes
Fe O(2) 1.996(3) ? ? yes
Fe O(3) 1.995(3) ? ? yes
Fe O(4) 1.977(3) ? ? yes
Fe O(5) 1.985(3) ? ? yes
Fe O(6) 1.992(3) ? ? yes
O(1) C(2) 1.274(6) ? ? yes
O(2) C(4) 1.258(6) ? ? yes
O(3) C(7) 1.258(5) ? ? ?
O(4) C(9) 1.267(6) ? ? ?
O(5) C(12) 1.262(6) ? ? ?
O(6) C(14) 1.243(6) ? ? ?
C(1) C(2) 1.496(7) ? ? yes
C(2) C(3) 1.381(7) ? ? yes
C(3) C(4) 1.390(7) ? ? yes
C(4) C(5) 1.510(7) ? ? yes
C(6) C(7) 1.500(7) ? ? ?
C(7) C(8) 1.407(7) ? ? ?
C(8) C(9) 1.375(7) ? ? ?
C(9) C(10) 1.510(7) ? ? ?
C(11) C(12) 1.505(7) ? ? ?
C(12) C(13) 1.370(7) ? ? ?
C(13) C(14) 1.389(7) ? ? ?
C(14) C(15) 1.501(7) ? ? ?
