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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/4/06/24/4062445.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_4062445
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 Cl N O Te'
_chemical_formula_weight         491.47
_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                 93.532(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5012(8)
_cell_length_b                   9.7805(7)
_cell_length_c                   18.4007(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2065.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.580
_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               4062445
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 0.972296(15) 0.31825(2) 0.739542(12) 0.04921(8) Uani 1 d . . .
Cl1 Cl 1.09275(9) 0.29907(13) 0.85877(6) 0.0860(3) Uani 1 d . . .
N1 N 0.8353(2) 0.3582(3) 0.64929(14) 0.0471(6) Uani 1 d . . .
O1 O 0.66838(17) 0.4595(2) 0.61536(11) 0.0567(6) Uani 1 d . . .
C1 C 0.8562(2) 0.4565(3) 0.78480(15) 0.0393(6) Uani 1 d . . .
C2 C 0.8689(2) 0.5063(3) 0.85374(16) 0.0429(7) Uani 1 d . . .
H2 H 0.9317 0.4773 0.8842 0.051 Uiso 1 calc R . .
C3 C 0.7893(2) 0.6007(3) 0.88020(16) 0.0418(6) Uani 1 d . . .
C4 C 0.8027(3) 0.6537(3) 0.95199(17) 0.0506(8) Uani 1 d . . .
H4 H 0.8650 0.6248 0.9828 0.061 Uiso 1 calc R . .
C5 C 0.7261(3) 0.7457(4) 0.97638(18) 0.0557(8) Uani 1 d . . .
H5 H 0.7362 0.7796 1.0236 0.067 Uiso 1 calc R . .
C6 C 0.6316(3) 0.7899(3) 0.93055(18) 0.0530(8) Uani 1 d . . .
H6 H 0.5804 0.8545 0.9474 0.064 Uiso 1 calc R . .
C7 C 0.6139(3) 0.7400(3) 0.86202(17) 0.0471(7) Uani 1 d . . .
H7 H 0.5497 0.7691 0.8329 0.056 Uiso 1 calc R . .
C8 C 0.6924(2) 0.6438(3) 0.83421(16) 0.0397(6) Uani 1 d . . .
C9 C 0.6767(2) 0.5898(3) 0.76249(15) 0.0370(6) Uani 1 d . . .
C10 C 0.7574(2) 0.4990(3) 0.73831(15) 0.0380(6) Uani 1 d . . .
C11 C 0.7539(2) 0.4386(3) 0.66686(16) 0.0420(6) Uani 1 d . . .
C12 C 0.8126(3) 0.3083(4) 0.57461(19) 0.0620(9) Uani 1 d . . .
C12A C 0.8046(7) 0.1575(5) 0.5742(4) 0.163(4) Uani 1 d . . .
H12A H 0.8779 0.1194 0.5919 0.244 Uiso 1 calc R . .
H12B H 0.7859 0.1262 0.5254 0.244 Uiso 1 calc R . .
H12C H 0.7448 0.1291 0.6051 0.244 Uiso 1 calc R . .
C12B C 0.9064(5) 0.3647(10) 0.5294(3) 0.152(3) Uani 1 d . . .
H12D H 0.8918 0.4599 0.5198 0.229 Uiso 1 calc R . .
H12E H 0.9062 0.3158 0.4841 0.229 Uiso 1 calc R . .
H12F H 0.9808 0.3544 0.5553 0.229 Uiso 1 calc R . .
C13 C 0.6971(3) 0.3779(4) 0.5539(2) 0.0688(10) Uani 1 d . . .
H13A H 0.7040 0.4353 0.5114 0.083 Uiso 1 calc R . .
H13B H 0.6369 0.3103 0.5428 0.083 Uiso 1 calc R . .
C14 C 0.5719(2) 0.6338(3) 0.71633(15) 0.0372(6) Uani 1 d . . .
C15 C 0.4662(2) 0.5714(3) 0.72447(16) 0.0433(6) Uani 1 d . . .
H15 H 0.4618 0.4992 0.7571 0.052 Uiso 1 calc R . .
C16 C 0.3657(2) 0.6141(3) 0.68491(18) 0.0476(7) Uani 1 d . . .
C16A C 0.2506(3) 0.5434(4) 0.6935(2) 0.0706(10) Uani 1 d . . .
H16A H 0.1883 0.6078 0.6851 0.106 Uiso 1 calc R . .
H16B H 0.2490 0.5073 0.7420 0.106 Uiso 1 calc R . .
H16C H 0.2415 0.4700 0.6590 0.106 Uiso 1 calc R . .
C17 C 0.3750(3) 0.7225(3) 0.63776(17) 0.0495(7) Uani 1 d . . .
H17 H 0.3083 0.7534 0.6117 0.059 Uiso 1 calc R . .
C18 C 0.4800(3) 0.7870(3) 0.62790(16) 0.0454(7) Uani 1 d . . .
C18A C 0.4882(3) 0.9031(4) 0.57616(19) 0.0652(9) Uani 1 d . . .
H18A H 0.5187 0.8708 0.5319 0.098 Uiso 1 calc R . .
H18B H 0.5390 0.9719 0.5976 0.098 Uiso 1 calc R . .
H18C H 0.4121 0.9413 0.5657 0.098 Uiso 1 calc R . .
C19 C 0.5793(2) 0.7411(3) 0.66775(15) 0.0399(6) Uani 1 d . . .
H19 H 0.6508 0.7828 0.6617 0.048 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 2.108(3) . ?
Te1 N1 2.252(2) . ?
Te1 Cl1 2.5285(10) . ?
N1 C11 1.280(4) . ?
N1 C12 1.467(4) . ?
O1 C11 1.339(3) . ?
O1 C13 1.439(4) . ?
C1 C2 1.358(4) . ?
C1 C10 1.440(3) . ?
C2 C3 1.409(4) . ?
C3 C4 1.418(4) . ?
C3 C8 1.421(4) . ?
C4 C5 1.355(5) . ?
C5 C6 1.402(5) . ?
C6 C7 1.356(5) . ?
C7 C8 1.421(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.378(4) . ?
C9 C14 1.494(3) . ?
C10 C11 1.440(4) . ?
C12 C12A 1.477(6) . ?
C12 C12B 1.507(7) . ?
C12 C13 1.521(4) . ?
C14 C15 1.377(4) . ?
C14 C19 1.385(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.379(5) . ?
C16 C16A 1.510(4) . ?
C17 C18 1.384(5) . ?
C18 C19 1.393(4) . ?
C18 C18A 1.488(4) . ?
