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#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100835.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_8100835
loop_
_publ_author_name
'Laitinen, Risto S.'
'Oilunkaniemi, Raija'
'Ahlgren, Markku'
_publ_section_title
;
Crystal structure of bis(2-phenoxyethyl) diselenide, C₁₆H₁₈O₂Se₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              55
_journal_page_last               56
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C16 H18 O2 Se2'
_chemical_formula_sum            'C16 H18 O2 Se2'
_chemical_formula_weight         400.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.9610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8695(2)
_cell_length_b                   5.45460(10)
_cell_length_c                   20.1581(4)
_cell_measurement_temperature    120(2)
_cell_volume                     1513.77(5)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.756
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.383645(19) 0.38059(6) 0.180101(14) 0.02206(17) Uani 1 d . . .
Se2 Se 0.219159(19) 0.30656(5) 0.183664(13) 0.01995(17) Uani 1 d . . .
C11 C 0.4225(2) 0.0768(6) 0.13865(15) 0.0235(6) Uani 1 d . . .
H11A H 0.4938 0.0809 0.1383 0.028 Uiso 1 calc R . .
H11B H 0.4078 -0.0621 0.1674 0.028 Uiso 1 calc R . .
C12 C 0.3760(2) 0.0248(6) 0.06838(15) 0.0215(6) Uani 1 d . . .
H12A H 0.3954 -0.1398 0.0541 0.026 Uiso 1 calc R . .
H12B H 0.3044 0.0291 0.0665 0.026 Uiso 1 calc R . .
O1 O 0.40800(15) 0.2086(4) 0.02519(11) 0.0231(5) Uani 1 d . . .
C13 C 0.3744(2) 0.1897(5) -0.04128(15) 0.0188(6) Uani 1 d . . .
C14 C 0.3155(2) -0.0004(6) -0.06856(16) 0.0217(6) Uani 1 d . . .
H14 H 0.2964 -0.1281 -0.0409 0.026 Uiso 1 calc R . .
C15 C 0.2849(2) -0.0009(6) -0.13715(15) 0.0225(6) Uani 1 d . . .
H15 H 0.2444 -0.1299 -0.1559 0.027 Uiso 1 calc R . .
C16 C 0.3125(2) 0.1832(6) -0.17834(16) 0.0236(6) Uani 1 d . . .
H16 H 0.2916 0.1806 -0.2250 0.028 Uiso 1 calc R . .
C17 C 0.3715(2) 0.3730(6) -0.15001(16) 0.0240(6) Uani 1 d . . .
H17 H 0.3905 0.5010 -0.1777 0.029 Uiso 1 calc R . .
C18 C 0.4026(2) 0.3765(5) -0.08236(16) 0.0218(6) Uani 1 d . . .
H18 H 0.4431 0.5057 -0.0637 0.026 Uiso 1 calc R . .
C21 C 0.1638(2) 0.5637(6) 0.12234(15) 0.0212(6) Uani 1 d . . .
H21A H 0.0955 0.5917 0.1299 0.025 Uiso 1 calc R . .
H21B H 0.1999 0.7181 0.1330 0.025 Uiso 1 calc R . .
C22 C 0.1669(2) 0.5038(5) 0.04925(14) 0.0199(6) Uani 1 d . . .
H22A H 0.2347 0.4860 0.0394 0.024 Uiso 1 calc R . .
H22B H 0.1312 0.3501 0.0369 0.024 Uiso 1 calc R . .
O2 O 0.12043(16) 0.7096(4) 0.01396(11) 0.0233(5) Uani 1 d . . .
C23 C 0.0965(2) 0.6896(5) -0.05399(15) 0.0191(6) Uani 1 d . . .
C24 C 0.0413(2) 0.8851(5) -0.08346(15) 0.0202(6) Uani 1 d . . .
H24 H 0.0229 1.0165 -0.0567 0.024 Uiso 1 calc R . .
C25 C 0.0139(2) 0.8850(5) -0.15217(15) 0.0209(6) Uani 1 d . . .
H25 H -0.0233 1.0176 -0.1723 0.025 Uiso 1 calc R . .
C26 C 0.0401(2) 0.6935(6) -0.19169(15) 0.0214(6) Uani 1 d . . .
H26 H 0.0209 0.6941 -0.2386 0.026 Uiso 1 calc R . .
C27 C 0.0951(2) 0.5000(5) -0.16170(15) 0.0218(6) Uani 1 d . . .
H27 H 0.1132 0.3683 -0.1884 0.026 Uiso 1 calc R . .
C28 C 0.1239(2) 0.4976(5) -0.09261(15) 0.0208(6) Uani 1 d . . .
H28 H 0.1617 0.3660 -0.0725 0.025 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
Se1 C11 1.960(3) . ?
Se1 Se2 2.3265(4) . ?
Se2 C21 1.963(3) . ?
C11 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.433(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O1 C13 1.368(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.399(4) . ?
C14 C15 1.396(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.515(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O2 1.439(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
O2 C23 1.374(4) . ?
C23 C28 1.385(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122332
