#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100588.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_4100588
loop_
_publ_author_name
'Fujiwara, Shin-ichi'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052175k
_journal_year                    2005
_chemical_formula_moiety         'C13 H14 O Se '
_chemical_formula_sum            'C13 H14 O Se'
_chemical_formula_weight         265.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.191(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9520(4)
_cell_length_b                   10.9237(5)
_cell_length_c                   13.4982(5)
_cell_measurement_temperature    296.2
_cell_volume                     1261.01(9)
_exptl_crystal_density_diffrn    1.397
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C13 H14 O Se '
_cod_database_code               4100588
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
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
Se(1) Se 0.0623(1) 0.2011(1) 0.49355(8) 0.0801(4) Uani 1.00 d . . .
O(1) O 0.1379(9) 0.0347(8) 0.1616(6) 0.097(3) Uani 1.00 d . . .
C(1) C -0.136(2) 0.219(1) 0.0453(10) 0.100(5) Uani 1.00 d . . .
C(2) C -0.238(1) 0.014(1) 0.0812(10) 0.092(4) Uani 1.00 d . . .
C(3) C -0.132(1) 0.1232(8) 0.1257(7) 0.058(3) Uani 1.00 d . . .
C(4) C 0.034(1) 0.0848(9) 0.1859(7) 0.061(3) Uani 1.00 d . . .
C(5) C -0.146(1) 0.1733(9) 0.2317(7) 0.065(3) Uani 1.00 d . . .
C(6) C 0.017(1) 0.1312(9) 0.2840(7) 0.059(3) Uani 1.00 d . . .
C(7) C 0.114(1) 0.1345(9) 0.3816(7) 0.066(3) Uani 1.00 d . . .
C(8) C 0.249(1) 0.1624(9) 0.6021(7) 0.056(3) Uani 1.00 d . . .
C(9) C 0.319(1) 0.0478(10) 0.6061(8) 0.071(4) Uani 1.00 d . . .
C(10) C 0.453(1) 0.023(1) 0.687(1) 0.084(4) Uani 1.00 d . . .
C(11) C 0.515(1) 0.108(2) 0.7606(9) 0.089(5) Uani 1.00 d . . .
C(12) C 0.445(2) 0.220(1) 0.7559(9) 0.091(5) Uani 1.00 d . . .
C(13) C 0.312(1) 0.247(1) 0.6760(9) 0.074(4) Uani 1.00 d . . .
H(1) H -0.1961 -0.0339 0.0362 0.1062 Uiso 1.00 calc . . .
H(2) H -0.2452 -0.0404 0.1371 0.1062 Uiso 1.00 calc . . .
H(3) H -0.3411 0.0383 0.0444 0.1062 Uiso 1.00 calc . . .
H(4) H -0.0854 0.1907 -0.0028 0.1164 Uiso 1.00 calc . . .
H(5) H -0.0811 0.2915 0.0790 0.1164 Uiso 1.00 calc . . .
H(6) H -0.2403 0.2423 0.0098 0.1164 Uiso 1.00 calc . . .
H(7) H -0.2261 0.1337 0.2567 0.0811 Uiso 1.00 calc . . .
H(8) H -0.1635 0.2601 0.2346 0.0811 Uiso 1.00 calc . . .
H(9) H 0.2196 0.0989 0.3944 0.0788 Uiso 1.00 calc . . .
H(10) H 0.2759 -0.0120 0.5531 0.0865 Uiso 1.00 calc . . .
H(11) H 0.5016 -0.0575 0.6899 0.0973 Uiso 1.00 calc . . .
H(12) H 0.6087 0.0868 0.8162 0.1051 Uiso 1.00 calc . . .
H(13) H 0.4901 0.2777 0.8103 0.1083 Uiso 1.00 calc . . .
H(14) H 0.2662 0.3294 0.6713 0.0912 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se(1) C(7) 1.86(1) . . yes
Se(1) C(8) 1.916(9) . . yes
O(1) C(4) 1.20(1) . . yes
C(1) C(3) 1.50(1) . . yes
C(2) C(3) 1.53(1) . . yes
C(3) C(4) 1.53(1) . . yes
C(3) C(5) 1.57(1) . . yes
C(4) C(6) 1.47(1) . . yes
C(5) C(6) 1.50(1) . . yes
C(6) C(7) 1.35(1) . . yes
C(8) C(9) 1.39(1) . . yes
C(8) C(13) 1.36(1) . . yes
C(9) C(10) 1.39(1) . . yes
C(10) C(11) 1.35(2) . . yes
C(11) C(12) 1.37(2) . . yes
C(12) C(13) 1.38(2) . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659942
