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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020863.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_4020863
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 H16 O2 Se2 '
_chemical_formula_sum            'C26 H16 O2 Se2'
_chemical_formula_weight         518.33
_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
_cell_angle_beta                 93.58(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.412(2)
_cell_length_b                   16.002(2)
_cell_length_c                   17.682(2)
_cell_measurement_temperature    298.2
_cell_volume                     2092.9(7)
_diffrn_ambient_temperature      298.2
_exptl_crystal_density_diffrn    1.645
_refine_ls_R_factor_obs          0.0464
_refine_ls_wR_factor_obs         0.0291
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C26 H16 O2 Se2 '
_cod_database_code               4020863
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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) 0.17404(9) 0.25198(5) 0.42044(4) 0.0528(2) Uani d . 1.00 .
Se(2) -0.36756(9) 0.38684(5) 0.54941(4) 0.0488(2) Uani d . 1.00 .
O(1) -0.0942(6) 0.2906(3) 0.5098(3) 0.058(2) Uani d . 1.00 .
O(2) -0.1505(6) 0.0194(3) 0.6823(3) 0.075(2) Uani d . 1.00 .
C(1) 0.1572(8) 0.1609(4) 0.4904(4) 0.044(2) Uani d . 1.00 .
C(2) 0.2772(9) 0.0946(5) 0.4902(4) 0.060(3) Uani d . 1.00 .
C(3) 0.2691(10) 0.0284(5) 0.5386(5) 0.075(3) Uani d . 1.00 .
C(4) 0.1331(10) 0.0256(5) 0.5890(4) 0.063(3) Uani d . 1.00 .
C(5) 0.0088(9) 0.0888(4) 0.5903(4) 0.047(2) Uani d . 1.00 .
C(6) -0.1415(10) 0.0798(4) 0.6417(4) 0.049(2) Uani d . 1.00 .
C(7) -0.2808(9) 0.1469(4) 0.6403(4) 0.045(2) Uani d . 1.00 .
C(8) -0.4260(10) 0.1356(4) 0.6844(4) 0.060(3) Uani d . 1.00 .
C(9) -0.5553(10) 0.1962(5) 0.6853(4) 0.068(3) Uani d . 1.00 .
C(10) -0.5390(9) 0.2692(5) 0.6457(4) 0.060(3) Uani d . 1.00 .
C(11) -0.3907(9) 0.2830(4) 0.6020(3) 0.045(2) Uani d . 1.00 .
C(12) -0.2621(8) 0.2190(4) 0.5979(3) 0.038(2) Uani d . 1.00 .
C(13) -0.1093(9) 0.2271(4) 0.5477(4) 0.040(2) Uani d . 1.00 .
C(14) 0.0209(8) 0.1582(4) 0.5426(4) 0.039(2) Uani d . 1.00 .
C(15) 0.3610(8) 0.2075(4) 0.3613(4) 0.041(2) Uani d . 1.00 .
C(16) 0.5388(9) 0.2234(4) 0.3803(4) 0.057(3) Uani d . 1.00 .
C(17) 0.6714(9) 0.1894(5) 0.3365(5) 0.064(3) Uani d . 1.00 .
C(18) 0.622(1) 0.1418(5) 0.2742(4) 0.070(3) Uani d . 1.00 .
C(19) 0.445(1) 0.1279(5) 0.2551(4) 0.073(3) Uani d . 1.00 .
C(20) 0.3134(9) 0.1608(5) 0.2982(4) 0.061(3) Uani d . 1.00 .
C(21) -0.5593(8) 0.4499(4) 0.5912(4) 0.039(2) Uani d . 1.00 .
C(22) -0.5146(9) 0.5090(5) 0.6450(4) 0.055(3) Uani d . 1.00 .
C(23) -0.646(1) 0.5605(5) 0.6711(4) 0.075(3) Uani d . 1.00 .
C(24) -0.820(1) 0.5536(5) 0.6428(4) 0.067(3) Uani d . 1.00 .
C(25) -0.8696(9) 0.4940(5) 0.5906(4) 0.059(3) Uani d . 1.00 .
C(26) -0.7376(10) 0.4414(4) 0.5642(4) 0.052(3) Uani d . 1.00 .
H(1) 0.3776 0.1002 0.4571 0.0380 Uiso calc . 1.00 .
H(2) 0.3600 -0.0172 0.5380 0.0918 Uiso calc . 1.00 .
H(3) 0.1211 -0.0251 0.6232 0.0768 Uiso calc . 1.00 .
H(4) -0.4398 0.0822 0.7135 0.0726 Uiso calc . 1.00 .
H(5) -0.6667 0.1876 0.7119 0.0380 Uiso calc . 1.00 .
H(6) -0.6352 0.3130 0.6492 0.0700 Uiso calc . 1.00 .
H(7) 0.5784 0.2659 0.4179 0.0380 Uiso calc . 1.00 .
H(8) 0.7983 0.1917 0.3541 0.0380 Uiso calc . 1.00 .
H(9) 0.7096 0.1193 0.2408 0.0380 Uiso calc . 1.00 .
H(10) 0.4146 0.0903 0.2095 0.0910 Uiso calc . 1.00 .
H(11) 0.1800 0.1489 0.2830 0.0734 Uiso calc . 1.00 .
H(12) -0.3877 0.5148 0.6649 0.0622 Uiso calc . 1.00 .
H(13) -0.6351 0.6117 0.7014 0.0380 Uiso calc . 1.00 .
H(14) -0.9164 0.5850 0.6644 0.0380 Uiso calc . 1.00 .
H(15) -0.9990 0.4877 0.5717 0.0694 Uiso calc . 1.00 .
H(16) -0.7726 0.3961 0.5255 0.0601 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) 1.922(7) 1_555 1_555 yes
Se(1) C(15) 1.924(6) 1_555 1_555 yes
Se(2) C(11) 1.917(6) 1_555 1_555 yes
Se(2) C(21) 1.927(6) 1_555 1_555 yes
O(1) C(13) 1.225(7) 1_555 1_555 yes
O(2) C(6) 1.209(7) 1_555 1_555 yes
C(1) C(2) 1.385(8) 1_555 1_555 yes
C(1) C(14) 1.411(7) 1_555 1_555 yes
C(2) C(3) 1.366(9) 1_555 1_555 yes
C(3) C(4) 1.387(9) 1_555 1_555 yes
C(4) C(5) 1.369(8) 1_555 1_555 yes
C(5) C(6) 1.489(8) 1_555 1_555 yes
C(5) C(14) 1.400(8) 1_555 1_555 yes
C(6) C(7) 1.488(8) 1_555 1_555 yes
C(7) C(8) 1.380(8) 1_555 1_555 yes
C(7) C(12) 1.388(8) 1_555 1_555 yes
C(8) C(9) 1.365(9) 1_555 1_555 yes
C(9) C(10) 1.372(9) 1_555 1_555 yes
C(10) C(11) 1.399(7) 1_555 1_555 yes
C(11) C(12) 1.404(8) 1_555 1_555 yes
C(12) C(13) 1.487(7) 1_555 1_555 yes
C(13) C(14) 1.472(8) 1_555 1_555 yes
C(15) C(16) 1.363(8) 1_555 1_555 yes
C(15) C(20) 1.370(8) 1_555 1_555 yes
C(16) C(17) 1.399(8) 1_555 1_555 yes
C(17) C(18) 1.370(9) 1_555 1_555 yes
C(18) C(19) 1.349(10) 1_555 1_555 yes
C(19) C(20) 1.380(9) 1_555 1_555 yes
C(21) C(22) 1.368(8) 1_555 1_555 yes
C(21) C(26) 1.384(8) 1_555 1_555 yes
C(22) C(23) 1.375(9) 1_555 1_555 yes
C(23) C(24) 1.364(10) 1_555 1_555 yes
C(24) C(25) 1.361(10) 1_555 1_555 yes
C(25) C(26) 1.392(9) 1_555 1_555 yes
