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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020866.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_4020866
loop_
_publ_author_name
'Warô Nakanishi'
'Satoko Hayashi'
'Norio Itoh'
_publ_section_title
;
 Extended Hypervalent 5c-6e Interactions:
 Linear Alignment of Five C-Se---O---Se-C Atoms in Anthraquinone
 and 9-Methoxyanthracene Bearing Arylselanyl Groups
 at the 1,8-Positions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1676
_journal_page_last               1684
_journal_paper_doi               10.1021/jo035393+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C26 H18 Se2 '
_chemical_formula_sum            'C26 H18 Se2'
_chemical_formula_weight         488.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.59(2)
_cell_angle_beta                 95.42(2)
_cell_angle_gamma                109.39(2)
_cell_formula_units_Z            2
_cell_length_a                   10.598(3)
_cell_length_b                   11.575(3)
_cell_length_c                   9.947(3)
_cell_measurement_temperature    292.2
_cell_volume                     1017.6(6)
_diffrn_ambient_temperature      292.2
_exptl_crystal_density_diffrn    1.594
_refine_ls_R_factor_obs          0.0342
_refine_ls_wR_factor_obs         0.0260
_cod_database_code               4020866
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Se(1) 0.17871(4) 0.45828(4) 0.18717(4) 0.0507(1) Uani d . 1.00 .
Se(2) 0.68485(4) 0.66264(4) 0.51316(4) 0.0555(1) Uani d . 1.00 .
C(1) 0.2558(3) 0.5314(3) 0.0565(4) 0.043(1) Uani d . 1.00 .
C(2) 0.1670(3) 0.5013(3) -0.0730(4) 0.049(1) Uani d . 1.00 .
C(3) 0.2186(4) 0.5471(4) -0.1770(4) 0.053(1) Uani d . 1.00 .
C(4) 0.3536(4) 0.6232(4) -0.1478(4) 0.049(1) Uani d . 1.00 .
C(5) 0.4511(4) 0.6572(3) -0.0152(4) 0.041(1) Uani d . 1.00 .
C(6) 0.5927(4) 0.7336(3) 0.0166(4) 0.047(1) Uani d . 1.00 .
C(7) 0.6889(4) 0.7608(3) 0.1433(4) 0.042(1) Uani d . 1.00 .
C(8) 0.8326(4) 0.8336(3) 0.1705(4) 0.050(1) Uani d . 1.00 .
C(9) 0.9249(4) 0.8571(4) 0.2925(5) 0.056(1) Uani d . 1.00 .
C(10) 0.8768(4) 0.8075(4) 0.3952(4) 0.053(1) Uani d . 1.00 .
C(11) 0.7401(4) 0.7383(3) 0.3750(4) 0.045(1) Uani d . 1.00 .
C(12) 0.6391(3) 0.7123(3) 0.2488(3) 0.0384(9) Uani d . 1.00 .
C(13) 0.4971(4) 0.6387(3) 0.2195(4) 0.043(1) Uani d . 1.00 .
C(14) 0.4008(3) 0.6089(3) 0.0905(4) 0.0393(10) Uani d . 1.00 .
C(15) 0.1970(3) 0.6250(3) 0.3571(4) 0.045(1) Uani d . 1.00 .
C(16) 0.2405(4) 0.7519(4) 0.3570(4) 0.057(1) Uani d . 1.00 .
C(17) 0.2515(4) 0.8668(4) 0.4848(5) 0.070(1) Uani d . 1.00 .
C(18) 0.2167(4) 0.8556(4) 0.6091(5) 0.072(2) Uani d . 1.00 .
C(19) 0.1715(5) 0.7289(5) 0.6074(4) 0.074(2) Uani d . 1.00 .
C(20) 0.1616(4) 0.6138(4) 0.4810(4) 0.058(1) Uani d . 1.00 .
C(21) 0.6945(4) 0.8283(3) 0.6797(4) 0.045(1) Uani d . 1.00 .
C(22) 0.5829(4) 0.8649(4) 0.6825(5) 0.071(1) Uani d . 1.00 .
C(23) 0.5918(5) 0.9837(5) 0.8034(6) 0.090(2) Uani d . 1.00 .
C(24) 0.7098(6) 1.0641(5) 0.9187(5) 0.084(2) Uani d . 1.00 .
C(25) 0.8182(5) 1.0289(4) 0.9182(4) 0.074(1) Uani d . 1.00 .
C(26) 0.8124(4) 0.9100(4) 0.7976(4) 0.059(1) Uani d . 1.00 .
H(1) 0.0679 0.4477 -0.0982 0.0380 Uiso calc . 1.00 .
H(2) 0.1521 0.5213 -0.2752 0.0628 Uiso calc . 1.00 .
H(3) 0.3955 0.6593 -0.2133 0.0380 Uiso calc . 1.00 .
H(4) 0.6268 0.7550 -0.0615 0.0380 Uiso calc . 1.00 .
H(5) 0.8666 0.8665 0.0995 0.0380 Uiso calc . 1.00 .
H(6) 1.0234 0.9083 0.3114 0.0380 Uiso calc . 1.00 .
H(7) 0.9520 0.8273 0.4765 0.0380 Uiso calc . 1.00 .
H(8) 0.4640 0.6107 0.2937 0.0380 Uiso calc . 1.00 .
H(9) 0.2746 0.7579 0.2695 0.0380 Uiso calc . 1.00 .
H(10) 0.2861 0.9606 0.4861 0.0827 Uiso calc . 1.00 .
H(11) 0.2370 0.9368 0.7070 0.0380 Uiso calc . 1.00 .
H(12) 0.1370 0.7180 0.6912 0.0380 Uiso calc . 1.00 .
H(13) 0.1473 0.5307 0.4924 0.0380 Uiso calc . 1.00 .
H(14) 0.4980 0.8104 0.5991 0.0380 Uiso calc . 1.00 .
H(15) 0.5102 1.0109 0.8059 0.1078 Uiso calc . 1.00 .
H(16) 0.7109 1.1462 1.0018 0.0380 Uiso calc . 1.00 .
H(17) 0.9100 1.0943 1.0107 0.0881 Uiso calc . 1.00 .
H(18) 0.8954 0.8878 0.7962 0.0380 Uiso calc . 1.00 .
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(1) 1.923(3) 1_555 1_555 yes
Se(1) C(15) 1.923(3) 1_555 1_555 yes
Se(2) C(11) 1.943(3) 1_555 1_555 yes
Se(2) C(21) 1.931(3) 1_555 1_555 yes
C(1) C(2) 1.364(4) 1_555 1_555 yes
C(1) C(14) 1.422(4) 1_555 1_555 yes
C(2) C(3) 1.416(4) 1_555 1_555 yes
C(3) C(4) 1.337(4) 1_555 1_555 yes
C(4) C(5) 1.421(4) 1_555 1_555 yes
C(5) C(6) 1.393(4) 1_555 1_555 yes
C(5) C(14) 1.442(4) 1_555 1_555 yes
C(6) C(7) 1.398(4) 1_555 1_555 yes
C(7) C(8) 1.411(4) 1_555 1_555 yes
C(7) C(12) 1.440(4) 1_555 1_555 yes
C(8) C(9) 1.356(5) 1_555 1_555 yes
C(9) C(10) 1.417(5) 1_555 1_555 yes
C(10) C(11) 1.351(4) 1_555 1_555 yes
C(11) C(12) 1.429(4) 1_555 1_555 yes
C(12) C(13) 1.394(4) 1_555 1_555 yes
C(13) C(14) 1.404(4) 1_555 1_555 yes
C(15) C(16) 1.387(4) 1_555 1_555 yes
C(15) C(20) 1.364(4) 1_555 1_555 yes
C(16) C(17) 1.383(5) 1_555 1_555 yes
C(17) C(18) 1.365(5) 1_555 1_555 yes
C(18) C(19) 1.375(5) 1_555 1_555 yes
C(19) C(20) 1.381(5) 1_555 1_555 yes
C(21) C(22) 1.382(5) 1_555 1_555 yes
C(21) C(26) 1.372(4) 1_555 1_555 yes
C(22) C(23) 1.383(6) 1_555 1_555 yes
C(23) C(24) 1.359(6) 1_555 1_555 yes
C(24) C(25) 1.340(6) 1_555 1_555 yes
C(25) C(26) 1.395(5) 1_555 1_555 yes
