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#$Date: 2017-02-14 11:32:22 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062245.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_4062245
loop_
_publ_author_name
'Beachley, O. T.'
'MacRae, David J.'
'Churchill, Melvyn Rowen'
'Kovalevsky, Andrey Yu.'
'Robirds, Eric S.'
_publ_section_title
;
 Cyclopentadiene Elimination Reactions for the Preparation of
 Organoindium(III) Derivatives. Crystal and Molecular Structures of
 Me₂In(acac), (Me₃CCH₂)₂In(acac), (Me)(Me₃CCH₂)In(acac),
 and [Me₂InNH(t-Bu)]₂
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3991
_journal_page_last               4000
_journal_paper_doi               10.1021/om0304154
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C14 H26 In2 O4'
_chemical_formula_weight         487.99
_chemical_name_common            In2Me4(acac)2
_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                101.719(1)
_cell_angle_beta                 112.587(1)
_cell_angle_gamma                107.314(1)
_cell_formula_units_Z            1
_cell_length_a                   7.7868(3)
_cell_length_b                   8.3327(4)
_cell_length_c                   8.5418(4)
_cell_measurement_temperature    90(1)
_cell_volume                     455.76(4)
_diffrn_ambient_temperature      90(1)
_exptl_crystal_density_diffrn    1.778
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062245
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
In1 In 0.001052(15) 0.267623(14) 0.492745(13) 0.01393(6) Uani 1 1 d . . .
O1 O -0.08941(18) 0.41463(16) 0.31190(15) 0.0171(2) Uani 1 1 d . . .
O2 O -0.1306(2) 0.03983(17) 0.22781(17) 0.0207(2) Uani 1 1 d . . .
C1 C -0.2116(3) 0.4959(2) 0.0535(2) 0.0202(3) Uani 1 1 d . . .
H1A H -0.082(4) 0.597(4) 0.092(3) 0.030 Uiso 1 1 d . . .
H1B H -0.300(4) 0.541(4) 0.092(3) 0.030 Uiso 1 1 d . . .
H1C H -0.295(4) 0.440(4) -0.096(4) 0.030 Uiso 1 1 d . . .
C2 C -0.1767(2) 0.3575(2) 0.1357(2) 0.0153(3) Uani 1 1 d . . .
C3 C -0.2390(3) 0.1854(2) 0.0203(2) 0.0174(3) Uani 1 1 d . . .
H3A H -0.303(3) 0.176(3) -0.103(3) 0.021 Uiso 1 1 d . . .
C4 C -0.2157(3) 0.0374(2) 0.0684(2) 0.0160(3) Uani 1 1 d . . .
C5 C -0.2965(3) -0.1377(3) -0.0834(3) 0.0231(4) Uani 1 1 d . . .
H5A H -0.385(4) -0.220(4) -0.063(4) 0.035 Uiso 1 1 d . . .
H5B H -0.196(4) -0.171(4) -0.081(3) 0.035 Uiso 1 1 d . . .
H5C H -0.364(4) -0.137(4) -0.189(4) 0.035 Uiso 1 1 d . . .
C6 C -0.2442(3) 0.1600(3) 0.5486(3) 0.0236(4) Uani 1 1 d . . .
H6A H -0.275(4) 0.261(4) 0.596(3) 0.035 Uiso 1 1 d . . .
H6B H -0.202(4) 0.110(4) 0.640(4) 0.035 Uiso 1 1 d . . .
H6C H -0.348(4) 0.080(4) 0.443(4) 0.035 Uiso 1 1 d . . .
C7 C 0.3157(3) 0.3322(3) 0.5726(3) 0.0257(4) Uani 1 1 d . . .
H7A H 0.394(4) 0.453(4) 0.639(4) 0.038 Uiso 1 1 d . . .
H7B H 0.328(4) 0.299(4) 0.470(4) 0.038 Uiso 1 1 d . . .
H7C H 0.354(4) 0.280(4) 0.642(4) 0.038 Uiso 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
In1 C6 2.1291(19) . ?
In1 C7 2.1308(19) . ?
In1 O1 2.1975(12) . ?
In1 O2 2.2561(12) . ?
In1 O1 2.5509(12) 2_566 ?
O1 C2 1.2976(19) . ?
O1 In1 2.5509(12) 2_566 ?
O2 C4 1.258(2) . ?
C1 C2 1.505(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.416(2) . ?
C4 C5 1.505(2) . ?
