#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061116.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_4061116
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049515f
_journal_year                    2004
_chemical_formula_moiety         'C26 H40 Cr3 N2 O10 Te2'
_chemical_formula_sum            'C26 H40 Cr3 N2 O10 Te2'
_chemical_formula_weight         951.80
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2c'
_symmetry_space_group_name_H-M   'P c n n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5570(3)
_cell_length_b                   16.1360(6)
_cell_length_c                   24.9760(11)
_cell_measurement_temperature    298(2)
_cell_volume                     3448.6(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.833
_cod_database_code               4061116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -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
Te1 Te 0.48033(7) 0.25598(3) 0.40386(2) 0.0477(3) Uani 1 1 d . . .
Cr1 Cr 0.25883(12) 0.15640(8) 0.42706(5) 0.0495(4) Uani 1 1 d . . .
Cr2 Cr 0.2500 0.2500 0.32757(6) 0.0417(5) Uani 1 2 d S . .
O1 O 0.2697(7) 0.1456(5) 0.5459(3) 0.100(3) Uani 1 1 d . . .
O2 O 0.0369(8) 0.0134(4) 0.4192(4) 0.094(2) Uani 1 1 d . . .
O3 O 0.4956(8) 0.0218(5) 0.4150(4) 0.097(3) Uani 1 1 d . . .
O4 O 0.2456(6) 0.0675(4) 0.3024(2) 0.080(2) Uani 1 1 d . . .
O5 O 0.0002(7) 0.2532(3) 0.2447(3) 0.0628(18) Uani 1 1 d . . .
N1 N 0.2339(8) 0.0000 0.7500 0.045(2) Uani 1 2 d S . .
N2 N 0.2500 -0.2500 0.4169(4) 0.048(2) Uani 1 2 d S . .
C1 C 0.2661(9) 0.1491(6) 0.4982(4) 0.071(3) Uani 1 1 d . . .
C2 C 0.1196(10) 0.0712(5) 0.4231(3) 0.065(2) Uani 1 1 d . . .
C3 C 0.4123(10) 0.0749(5) 0.4198(3) 0.061(2) Uani 1 1 d . . .
C4 C 0.2480(7) 0.1335(5) 0.3185(4) 0.055(2) Uani 1 1 d . . .
C5 C 0.0922(12) 0.2507(3) 0.2777(3) 0.0472(19) Uani 1 1 d . . .
C6 C 0.3412(9) -0.0538(5) 0.7169(3) 0.071(2) Uani 1 1 d . . .
H6A H 0.4020 -0.0880 0.7405 0.085 Uiso 1 1 d R . .
H6B H 0.4097 -0.0196 0.6959 0.085 Uiso 1 1 d R . .
C7 C 0.2531(8) -0.1118(8) 0.6798(5) 0.091(4) Uani 1 1 d . . .
H7A H 0.3259 -0.1451 0.6600 0.109 Uiso 1 1 d R . .
H7B H 0.1848 -0.1472 0.7000 0.109 Uiso 1 1 d R . .
H7C H 0.1925 -0.0789 0.6554 0.109 Uiso 1 1 d R . .
C8 C 0.1285(8) 0.0514(5) 0.7151(3) 0.068(2) Uani 1 1 d . . .
H8A H 0.0666 0.0879 0.7368 0.081 Uiso 1 1 d R . .
H8B H 0.0624 0.0164 0.6946 0.081 Uiso 1 1 d R . .
C9 C 0.2158(10) 0.1059(7) 0.6757(4) 0.082(3) Uani 1 1 d . . .
H9A H 0.1404 0.1366 0.6553 0.099 Uiso 1 1 d R . .
H9B H 0.2829 0.1437 0.6945 0.099 Uiso 1 1 d R . .
H9C H 0.2772 0.0722 0.6520 0.099 Uiso 1 1 d R . .
C10 C 0.1528(9) -0.1938(5) 0.4512(3) 0.068(2) Uani 1 1 d . . .
H10A H 0.0906 -0.1595 0.4281 0.081 Uiso 1 1 d R . .
H10B H 0.0855 -0.2256 0.4741 0.081 Uiso 1 1 d R . .
C11 C 0.2426(8) -0.1347(6) 0.4871(4) 0.077(3) Uani 1 1 d . . .
H11A H 0.1691 -0.1011 0.5064 0.093 Uiso 1 1 d R . .
H11B H 0.3096 -0.0998 0.4661 0.093 Uiso 1 1 d R . .
H11C H 0.3045 -0.1659 0.5120 0.093 Uiso 1 1 d R . .
C12 C 0.6389(9) 0.2002(5) 0.6172(3) 0.067(2) Uani 1 1 d . . .
H12A H 0.4317 -0.1691 0.4052 0.080 Uiso 1 1 d R . .
H12B H 0.5794 0.2380 0.6388 0.080 Uiso 1 1 d R . .
C13 C 0.7132(10) 0.1375(6) 0.6541(4) 0.081(3) Uani 1 1 d . . .
H13A H 0.6359 0.1089 0.6750 0.097 Uiso 1 1 d R . .
H13B H 0.7722 0.0981 0.6336 0.097 Uiso 1 1 d R . .
H13C H 0.7821 0.1673 0.6775 0.097 Uiso 1 1 d R . .
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
Te1 Cr1 2.5514(12) . ?
Te1 Cr1 2.5540(12) 2 ?
Te1 Cr2 2.7431(12) . ?
Cr1 C1 1.781(10) . ?
Cr1 C2 1.822(9) . ?
Cr1 C3 1.867(9) . ?
Cr1 Te1 2.5541(12) 2 ?
Cr1 Cr2 2.9088(17) . ?
Cr2 C5 1.837(10) . ?
Cr2 C5 1.837(10) 2 ?
Cr2 C4 1.893(9) 2 ?
Cr2 C4 1.893(9) . ?
Cr2 Te1 2.7431(12) 2 ?
Cr2 Cr1 2.9088(17) 2 ?
O1 C1 1.193(13) . ?
O2 C2 1.174(10) . ?
O3 C3 1.122(10) . ?
O4 C4 1.139(10) . ?
O5 C5 1.141(11) . ?
N1 C8 1.504(7) . ?
N1 C8 1.504(8) 3_556 ?
N1 C6 1.509(7) 3_556 ?
N1 C6 1.510(7) . ?
N2 C10 1.500(9) . ?
N2 C10 1.501(9) 2_545 ?
N2 C12 1.507(9) 5_656 ?
N2 C12 1.507(9) 6_556 ?
C6 C7 1.517(12) . ?
C8 C9 1.516(11) . ?
C10 C11 1.517(12) . ?
C12 C13 1.509(12) . ?
C12 N2 1.507(9) 5_656 ?
