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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001874
loop_
_publ_author_name
'Hoier, H.'
'Carrell, H. L.'
'Glusker, J. P.'
'Spears, C. P.'
_publ_section_title
;
 Structure of ethyl phenyl selenone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              520
_journal_page_last               523
_journal_paper_doi               10.1107/S0108270192008230
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H10 O2 Se'
_chemical_formula_weight         217.13
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_beta                 91.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.511(2)
_cell_length_b                   15.741(3)
_cell_length_c                   11.467(2)
_cell_volume                     1716.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    4.19
_exptl_crystal_density_diffrn    1.68
_exptl_crystal_F_000             864
_cod_data_source_file            st1004.cif
_cod_data_source_block           st1004_structure_1_of_1
_cod_original_formula_sum        'C8 H10 O2 Se1'
_cod_database_code               2001874
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se(1) .22721(5) .05095(3) 1.18251(4)
Se(2) .23310(5) .05145(3) .70506(4)
C(11) .2562(5) -.0661(3) 1.1394(4)
C(12) .1854(6) -.1273(4) 1.2012(5)
C(13) .2147(6) -.2112(3) 1.1740(5)
C(14) .3079(6) -.2316(3) 1.0902(5)
C(15) .3711(6) -.1681(4) 1.0331(4)
C(16) .3454(6) -.0843(3) 1.0566(4)
C(17) .0636(5) .0879(3) 1.0953(4)
C(18) .0199(6) .1760(4) 1.1352(5)
O(11) .1917(6) .0545(3) 1.3206(3)
O(12) .3608(4) .1046(2) 1.1390(4)
C(21) .2368(5) -.0640(3) .6549(4)
C(22) .3168(6) -.1206(3) .7161(4)
C(23) .3139(6) -.2049(3) .6825(5)
C(24) .2321(6) -.2299(3) .5884(5)
C(25) .1522(6) -.1723(3) .5265(5)
C(26) .1553(5) -.0878(3) .5594(5)
C(27) .4246(8) .0957(5) .6757(8)
C(28) .4420(9) .1045(5) .5526(9)
O(21) .2214(7) .0504(3) .8428(4)
O(22) .1120(5) .1027(3) .6359(4)
H(12) .119 -.112 1.262
H(13) .165 -.258 1.215
H(14) .330 -.292 1.072
H(15) .439 -.182 .972
H(16) .393 -.037 1.012
H(171) -.014 .046 1.106
H(172) .087 .088 1.009
H(181) -.064 .193 1.085
H(182) -.003 .174 1.216
H(183) .098 .216 1.119
H(22) .376 -.101 .784
H(23) .371 -.247 .728
H(24) .230 -.291 .565
H(25) .093 -.190 .458
H(26) .099 -.044 .514
H(271) .491 .059 .717
H(272) .426 .155 .714
H(281) .547 .126 .544
H(282) .444 .045 .518
H(283) .380 .141 .515
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(11) Se(1) C(17) 105.6
C(11) Se(1) O(11) 108.6
C(11) Se(1) O(12) 107.4
C(17) Se(1) O(11) 108.8
C(17) Se(1) O(12) 108.1
O(11) Se(1) O(12) 117.6
C(21) Se(2) C(27) 106.5
C(21) Se(2) O(21) 107.2
C(21) Se(2) O(22) 110.7
C(27) Se(2) O(21) 103.8
C(27) Se(2) O(22) 112.8
O(21) Se(2) O(22) 115.3
Se(1) C(11) C(12) 117.7
Se(1) C(11) C(16) 119.4
C(12) C(11) C(16) 122.8
C(11) C(12) C(13) 117.3
C(12) C(13) C(14) 121.1
C(13) C(14) C(15) 117.9
C(14) C(15) C(16) 123.4
C(11) C(16) C(15) 117.4
Se(1) C(17) C(18) 110.2
Se(2) C(21) C(22) 118.9
Se(2) C(21) C(26) 118.7
C(22) C(21) C(26) 122.4
C(21) C(22) C(23) 118.8
C(22) C(23) C(24) 119.7
C(23) C(24) C(25) 120.9
C(24) C(25) C(26) 119.5
C(21) C(26) C(25) 118.6
Se(2) C(27) C(28) 112.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Se(1) C(11) 1.929
Se(1) C(17) 1.921
Se(1) O(11) 1.632
Se(1) O(12) 1.623
Se(2) C(21) 1.907
Se(2) C(27) 1.947
Se(2) O(21) 1.584
Se(2) O(22) 1.605
C(11) C(12) 1.385
C(11) C(16) 1.313
C(12) C(13) 1.387
C(13) C(14) 1.347
C(14) C(15) 1.349
C(15) C(16) 1.371
C(17) C(18) 1.514
C(21) C(22) 1.358
C(21) C(26) 1.384
C(22) C(23) 1.379
C(23) C(24) 1.387
C(24) C(25) 1.371
C(25) C(26) 1.380
C(27) C(28) 1.464
