#------------------------------------------------------------------------------
#$Date: 2017-02-14 16:36:53 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192089 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062422.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_4062422
loop_
_publ_author_name
'Ueno, Keiji'
'Watanabe, Takahito'
'Tobita, Hiromi'
'Ogino, Hiroshi'
_publ_section_title
;
 Synthesis and Structure of the First Dinuclear Complex Bridged
 by a Substituent-Free Gallium Atom
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4375
_journal_page_last               4377
_journal_paper_doi               10.1021/om034073d
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C26 H23 Fe2 Ga N2 O6'
_chemical_formula_sum            'C26 H23 Fe2 Ga N2 O6'
_chemical_formula_weight         640.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.7229(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8574(6)
_cell_length_b                   10.9612(4)
_cell_length_c                   17.2178(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2670.93(16)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.594
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4062422
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -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
Ga Ga 0.76455(2) 0.97043(3) 0.273100(19) 0.03810(10) Uani 1 1 d . . .
Fe1 Fe 0.66247(3) 1.04033(4) 0.34851(3) 0.04245(12) Uani 1 1 d . . .
Fe2 Fe 0.77725(3) 0.99918(4) 0.13735(3) 0.04352(12) Uani 1 1 d . . .
N1 N 0.7804(2) 0.7803(2) 0.29617(17) 0.0520(6) Uani 1 1 d . . .
N2 N 0.90480(17) 0.9529(2) 0.35308(16) 0.0450(5) Uani 1 1 d . . .
O1 O 0.5295(3) 1.1415(4) 0.4249(2) 0.1015(11) Uani 1 1 d . . .
O2 O 0.5203(2) 0.9807(4) 0.1947(2) 0.0990(12) Uani 1 1 d . . .
O3 O 0.7895(2) 1.2491(2) 0.38174(18) 0.0825(9) Uani 1 1 d . . .
O4 O 0.7426(2) 0.8402(3) 0.46007(17) 0.0743(8) Uani 1 1 d . . .
O5 O 0.6384(3) 0.8080(3) 0.0867(2) 0.1011(11) Uani 1 1 d . . .
O6 O 0.9389(3) 0.8411(4) 0.1896(2) 0.1034(12) Uani 1 1 d . . .
C1 C 0.5820(3) 1.1015(4) 0.3954(2) 0.0635(9) Uani 1 1 d . . .
C2 C 0.5763(3) 1.0038(4) 0.2547(2) 0.0608(9) Uani 1 1 d . . .
C3 C 0.7377(3) 1.1677(3) 0.3662(2) 0.0540(8) Uani 1 1 d . . .
C4 C 0.7103(2) 0.9188(3) 0.4157(2) 0.0503(7) Uani 1 1 d . . .
C5 C 0.6934(3) 0.8839(3) 0.1096(2) 0.0625(9) Uani 1 1 d . . .
C6 C 0.8731(3) 0.9021(4) 0.1707(2) 0.0657(9) Uani 1 1 d . . .
C7 C 0.7392(3) 1.1882(3) 0.1276(2) 0.0574(8) Uani 1 1 d . . .
C8 C 0.6896(3) 1.1290(3) 0.0580(2) 0.0614(8) Uani 1 1 d . . .
C9 C 0.7535(3) 1.0785(4) 0.0215(2) 0.0697(10) Uani 1 1 d . . .
C10 C 0.8438(3) 1.1035(4) 0.0698(3) 0.0790(13) Uani 1 1 d . . .
C11 C 0.8361(3) 1.1734(4) 0.1395(2) 0.0700(11) Uani 1 1 d . . .
C12 C 0.6953(5) 1.2688(4) 0.1766(3) 0.108(2) Uani 1 1 d . . .
H12A H 0.6572 1.3298 0.1417 0.162 Uiso 1 1 calc R . .
H12B H 0.7441 1.3076 0.2191 0.162 Uiso 1 1 calc R . .
H12C H 0.6564 1.2205 0.2002 0.162 Uiso 1 1 calc R . .
C13 C 0.5838(3) 1.1300(6) 0.0204(4) 0.116(2) Uani 1 1 d . . .
H13A H 0.5542 1.1233 0.0625 0.173 Uiso 1 1 calc R . .
H13B H 0.5651 1.0624 -0.0165 0.173 Uiso 1 1 calc R . .
H13C H 0.5648 1.2049 -0.0089 0.173 Uiso 1 1 calc R . .
C14 C 0.7260(7) 1.0137(6) -0.0600(3) 0.146(3) Uani 1 1 d . . .
H14A H 0.7121 1.0730 -0.1031 0.218 Uiso 1 1 calc R . .
H14B H 0.6711 0.9644 -0.0652 0.218 Uiso 1 1 calc R . .
H14C H 0.7772 0.9628 -0.0634 0.218 Uiso 1 1 calc R . .
C15 C 0.9335(5) 1.0728(8) 0.0521(6) 0.177(4) Uani 1 1 d . . .
H15A H 0.9265 0.9959 0.0242 0.265 Uiso 1 1 calc R . .
H15B H 0.9841 1.0675 0.1024 0.265 Uiso 1 1 calc R . .
H15C H 0.9475 1.1353 0.0184 0.265 Uiso 1 1 calc R . .
C16 C 0.9160(5) 1.2360(6) 0.2015(4) 0.153(4) Uani 1 1 d . . .
H16A H 0.9316 1.3100 0.1788 0.230 Uiso 1 1 calc R . .
H16B H 0.9701 1.1832 0.2167 0.230 Uiso 1 1 calc R . .
H16C H 0.8973 1.2548 0.2489 0.230 Uiso 1 1 calc R . .
C17 C 0.7095(3) 0.6997(3) 0.2712(3) 0.0684(10) Uani 1 1 d . . .
H17 H 0.6503 0.7262 0.2393 0.082 Uiso 1 1 calc R . .
C18 C 0.7230(4) 0.5780(4) 0.2922(3) 0.0929(16) Uani 1 1 d . . .
H18 H 0.6733 0.5230 0.2744 0.111 Uiso 1 1 calc R . .
C19 C 0.8090(5) 0.5389(4) 0.3389(4) 0.1040(19) Uani 1 1 d . . .
H19 H 0.8188 0.4569 0.3528 0.125 Uiso 1 1 calc R . .
C20 C 0.8817(4) 0.6211(4) 0.3655(3) 0.0878(14) Uani 1 1 d . . .
H20 H 0.9409 0.5955 0.3980 0.105 Uiso 1 1 calc R . .
C21 C 0.8656(3) 0.7427(3) 0.3435(2) 0.0570(8) Uani 1 1 d . . .
C22 C 0.9643(2) 1.0468(3) 0.3780(2) 0.0525(7) Uani 1 1 d . . .
H22 H 0.9412 1.1258 0.3663 0.063 Uiso 1 1 calc R . .
C23 C 1.0579(3) 1.0304(4) 0.4201(2) 0.0669(10) Uani 1 1 d . . .
H23 H 1.0979 1.0971 0.4359 0.080 Uiso 1 1 calc R . .
C24 C 1.0914(3) 0.9143(5) 0.4385(2) 0.0758(12) Uani 1 1 d . . .
H24 H 1.1547 0.9011 0.4668 0.091 Uiso 1 1 calc R . .
C25 C 1.0308(3) 0.8177(4) 0.4149(2) 0.0722(11) Uani 1 1 d . . .
H25 H 1.0525 0.7385 0.4279 0.087 Uiso 1 1 calc R . .
C26 C 0.9371(2) 0.8388(3) 0.3716(2) 0.0510(7) 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
Ga N1 2.121(2) . y
Ga N2 2.128(2) . y
Ga Fe1 2.4026(5) . y
Ga Fe2 2.4221(5) . y
Fe1 C3 1.757(3) . y
Fe1 C4 1.765(3) . y
Fe1 C1 1.766(4) . y
Fe1 C2 1.774(4) . y
Fe2 C6 1.729(4) . y
Fe2 C5 1.737(4) . y
Fe2 C10 2.083(4) . ?
Fe2 C11 2.096(3) . ?
Fe2 C9 2.105(4) . ?
Fe2 C8 2.123(4) . ?
Fe2 C7 2.141(3) . ?
N1 C17 1.342(4) . ?
N1 C21 1.345(5) . ?
N2 C22 1.339(4) . ?
N2 C26 1.342(4) . ?
