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#$Date: 2017-02-15 13:30:09 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/24/4062447.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_4062447
loop_
_publ_author_name
'Kandasamy, Karuppasamy'
'Kumar, Sangit'
'Singh, Harkesh B.'
'Wolmershäuser, Gotthelf'
_publ_section_title
;
 Influence of Both Steric Effects and Te···N
 Intramolecular Nonbonded Interactions on the Stabilization of Organotellurium
 Compounds Incorporating
 [2-[1-(3,5-Dimethylphenyl)-2-naphthyl]-4,5-dihydro-4,4-dimethyloxazole]
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5069
_journal_page_last               5078
_journal_paper_doi               10.1021/om0340948
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C23 H22 Br N O Te'
_chemical_formula_weight         535.93
_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                 91.723(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6776(9)
_cell_length_b                   9.8397(6)
_cell_length_c                   18.3471(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2107.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.689
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062447
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.96310(2) 0.32186(3) 0.732685(19) 0.05735(12) Uani 1 d . . .
Br1 Br 1.09104(4) 0.28742(6) 0.85942(3) 0.07698(19) Uani 1 d . . .
O1 O 0.6635(3) 0.4568(3) 0.61324(17) 0.0634(8) Uani 1 d . . .
N1 N 0.8278(3) 0.3589(4) 0.6449(2) 0.0537(9) Uani 1 d . . .
C1 C 0.8475(3) 0.4609(4) 0.7791(2) 0.0466(10) Uani 1 d . . .
C2 C 0.8609(3) 0.5136(4) 0.8475(3) 0.0505(10) Uani 1 d . . .
H2 H 0.9234 0.4872 0.8768 0.061 Uiso 1 calc R . .
C3 C 0.7818(3) 0.6071(4) 0.8745(2) 0.0476(10) Uani 1 d . . .
C4 C 0.7951(4) 0.6620(5) 0.9452(3) 0.0597(12) Uani 1 d . . .
H4 H 0.8570 0.6351 0.9749 0.072 Uiso 1 calc R . .
C5 C 0.7196(4) 0.7526(5) 0.9704(3) 0.0637(12) Uani 1 d . . .
H5 H 0.7303 0.7885 1.0170 0.076 Uiso 1 calc R . .
C6 C 0.6248(4) 0.7935(5) 0.9269(3) 0.0604(12) Uani 1 d . . .
H6 H 0.5735 0.8567 0.9448 0.072 Uiso 1 calc R . .
C7 C 0.6078(4) 0.7418(4) 0.8595(3) 0.0526(11) Uani 1 d . . .
H7 H 0.5443 0.7691 0.8314 0.063 Uiso 1 calc R . .
C8 C 0.6857(3) 0.6456(4) 0.8307(2) 0.0452(10) Uani 1 d . . .
C9 C 0.6699(3) 0.5905(4) 0.7594(2) 0.0440(9) Uani 1 d . . .
C10 C 0.7501(3) 0.4994(4) 0.7343(2) 0.0437(9) Uani 1 d . . .
C11 C 0.7472(3) 0.4379(4) 0.6632(2) 0.0487(10) Uani 1 d . . .
C12 C 0.8082(4) 0.3084(5) 0.5709(3) 0.0696(14) Uani 1 d . . .
C12A C 0.8050(10) 0.1590(7) 0.5698(6) 0.179(6) Uani 1 d . . .
H12A H 0.8766 0.1239 0.5888 0.269 Uiso 1 calc R . .
H12B H 0.7924 0.1280 0.5206 0.269 Uiso 1 calc R . .
H12C H 0.7440 0.1275 0.5994 0.269 Uiso 1 calc R . .
C12B C 0.8992(7) 0.3677(13) 0.5229(4) 0.165(4) Uani 1 d . . .
H12D H 0.8947 0.4651 0.5238 0.247 Uiso 1 calc R . .
H12E H 0.8870 0.3361 0.4738 0.247 Uiso 1 calc R . .
H12F H 0.9736 0.3394 0.5407 0.247 Uiso 1 calc R . .
C13 C 0.6931(5) 0.3754(6) 0.5511(3) 0.0778(16) Uani 1 d . . .
H13A H 0.6997 0.4320 0.5081 0.093 Uiso 1 calc R . .
H13B H 0.6349 0.3069 0.5412 0.093 Uiso 1 calc R . .
C14 C 0.5670(3) 0.6324(4) 0.7150(2) 0.0441(9) Uani 1 d . . .
C15 C 0.4631(3) 0.5693(4) 0.7243(2) 0.0494(10) Uani 1 d . . .
H15 H 0.4592 0.4964 0.7564 0.059 Uiso 1 calc R . .
C16 C 0.3639(4) 0.6116(5) 0.6871(3) 0.0548(11) Uani 1 d . . .
C16A C 0.2519(4) 0.5399(6) 0.6975(3) 0.0764(15) Uani 1 d . . .
H16A H 0.1902 0.5957 0.6790 0.115 Uiso 1 calc R . .
H16B H 0.2421 0.5233 0.7485 0.115 Uiso 1 calc R . .
H16C H 0.2518 0.4550 0.6717 0.115 Uiso 1 calc R . .
C17 C 0.3730(4) 0.7197(5) 0.6400(3) 0.0563(12) Uani 1 d . . .
H17 H 0.3075 0.7506 0.6151 0.068 Uiso 1 calc R . .
C18 C 0.4766(4) 0.7841(4) 0.6284(2) 0.0505(11) Uani 1 d . . .
C18A C 0.4840(5) 0.9005(5) 0.5760(3) 0.0721(14) Uani 1 d . . .
H18A H 0.5385 0.9658 0.5945 0.108 Uiso 1 calc R . .
H18B H 0.4102 0.9428 0.5702 0.108 Uiso 1 calc R . .
H18C H 0.5079 0.8674 0.5296 0.108 Uiso 1 calc R . .
C19 C 0.5732(4) 0.7395(4) 0.6665(2) 0.0486(10) Uani 1 d . . .
H19 H 0.6432 0.7818 0.6595 0.058 Uiso 1 calc 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 C1 2.119(4) . ?
Te1 N1 2.252(4) . ?
Te1 Br1 2.7467(7) . ?
O1 C11 1.333(5) . ?
O1 C13 1.444(6) . ?
N1 C11 1.274(5) . ?
N1 C12 1.456(6) . ?
C1 C2 1.362(6) . ?
C1 C10 1.435(5) . ?
C2 C3 1.405(6) . ?
C3 C8 1.412(6) . ?
C3 C4 1.410(6) . ?
C4 C5 1.346(7) . ?
C5 C6 1.403(7) . ?
C6 C7 1.347(7) . ?
C7 C8 1.425(6) . ?
C8 C9 1.423(6) . ?
C9 C10 1.385(5) . ?
C9 C14 1.489(6) . ?
C10 C11 1.437(6) . ?
C12 C12A 1.471(9) . ?
C12 C12B 1.517(10) . ?
C12 C13 1.532(7) . ?
C14 C15 1.378(6) . ?
C14 C19 1.382(6) . ?
C15 C16 1.390(6) . ?
C16 C17 1.376(7) . ?
C16 C16A 1.504(6) . ?
C17 C18 1.388(6) . ?
C18 C19 1.381(6) . ?
C18 C18A 1.500(6) . ?
