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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/4/02/02/4020279.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_4020279
loop_
_publ_author_name
'Toshio Shimizu'
'Mari Kawaguchi'
'Takahiro Tsuchiya'
'Kazunori Hirabayashi'
'Nobumasa Kamigata'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5036
_journal_page_last               5044
_journal_paper_doi               10.1021/jo0502807
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C10 H8 Ag F3 O2 Se4'
_chemical_formula_sum            'C10 H8 Ag F3 O2 Se4'
_chemical_formula_weight         640.88
_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                117.67(5)
_cell_angle_beta                 115.71(4)
_cell_angle_gamma                64.52(4)
_cell_formula_units_Z            2
_cell_length_a                   9.988(5)
_cell_length_b                   10.253(6)
_cell_length_c                   9.820(6)
_cell_measurement_temperature    173.2
_cell_volume                     768.7(9)
_exptl_crystal_density_diffrn    2.769
_cod_database_code               4020279
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-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
Ag(1) Ag 0.94359(9) 0.6737(1) 0.6007(1) 0.0374(3) Uani 1.00 d . . .
Se(1) Se 1.3263(1) 0.3339(1) 0.3826(1) 0.0298(3) Uani 1.00 d . . .
Se(2) Se 1.1635(1) 0.7106(1) 0.5254(1) 0.0335(3) Uani 1.00 d . . .
Se(3) Se 0.8630(1) 0.9951(1) 0.6869(1) 0.0278(3) Uani 1.00 d . . .
Se(4) Se 0.6802(1) 0.9925(1) 0.9263(1) 0.0366(3) Uani 1.00 d . . .
F(1) F 0.790(2) 0.498(2) -0.061(1) 0.154(6) Uani 1.00 d . . .
F(2) F 0.709(2) 0.735(1) 0.061(1) 0.110(4) Uani 1.00 d . . .
F(3) F 0.603(2) 0.577(3) -0.001(2) 0.179(8) Uani 1.00 d . . .
O(1) O 0.795(1) 0.687(1) 0.335(1) 0.048(2) Uani 1.00 d . . .
O(2) O 0.905(1) 0.4428(10) 0.208(1) 0.049(2) Uani 1.00 d . . .
C(1) C 1.417(1) 0.457(1) 0.591(1) 0.034(2) Uani 1.00 d . . .
C(2) C 1.355(1) 0.608(1) 0.647(1) 0.032(2) Uani 1.00 d . . .
C(3) C 1.165(1) 0.916(1) 0.657(1) 0.030(2) Uani 1.00 d . . .
C(4) C 1.050(1) 1.023(1) 0.713(1) 0.035(3) Uani 1.00 d . . .
C(5) C 0.846(1) 1.142(1) 0.894(1) 0.033(2) Uani 1.00 d . . .
C(6) C 0.776(1) 1.143(1) 0.977(1) 0.037(3) Uani 1.00 d . . .
C(7) C 0.547(1) 0.985(1) 0.713(1) 0.034(2) Uani 1.00 d . . .
C(8) C 0.538(1) 0.860(1) 0.597(1) 0.032(2) Uani 1.00 d . . .
C(9) C 0.823(1) 0.571(1) 0.215(1) 0.033(2) Uani 1.00 d . . .
C(10) C 0.738(3) 0.600(2) 0.056(2) 0.088(3) Uani 1.00 d . . .
H(1) H 1.5111 0.4090 0.6575 0.0422 Uiso 1.00 calc . . .
H(2) H 1.4069 0.6681 0.7515 0.0380 Uiso 1.00 calc . . .
H(3) H 1.2555 0.9434 0.6860 0.0367 Uiso 1.00 calc . . .
H(4) H 1.0619 1.1251 0.7738 0.0422 Uiso 1.00 calc . . .
H(5) H 0.8948 1.2216 0.9386 0.0398 Uiso 1.00 calc . . .
H(6) H 0.7704 1.2293 1.0754 0.0442 Uiso 1.00 calc . . .
H(7) H 0.4851 1.0809 0.6936 0.0410 Uiso 1.00 calc . . .
H(8) H 0.4653 0.8575 0.4743 0.0542 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
Ag(1) Ag(1) 3.131(2) . 2_766 yes
Ag(1) Se(1) 2.806(2) . 2_766 yes
Ag(1) Se(2) 2.810(2) . . yes
Ag(1) Se(3) 2.818(1) . . yes
Ag(1) O(1) 2.418(8) . . yes
Ag(1) O(2) 2.303(7) . 2_766 yes
Se(1) C(1) 1.89(1) . . yes
Se(1) C(8) 1.906(10) . 2_766 yes
Se(2) C(2) 1.909(10) . . yes
Se(2) C(3) 1.89(1) . . yes
Se(3) C(4) 1.899(10) . . yes
Se(3) C(5) 1.91(1) . . yes
Se(4) C(6) 1.92(1) . . yes
Se(4) C(7) 1.918(10) . . yes
F(1) C(10) 1.27(2) . . yes
F(2) C(10) 1.27(2) . . yes
F(3) C(10) 1.29(3) . . yes
O(1) C(9) 1.26(1) . . yes
O(2) C(9) 1.20(1) . . yes
C(1) C(2) 1.33(2) . . yes
C(1) H(1) 0.962 . . no
C(2) H(2) 0.961 . . no
C(3) C(4) 1.32(2) . . yes
C(3) H(3) 0.952 . . no
C(4) H(4) 0.963 . . no
C(5) C(6) 1.29(2) . . yes
C(5) H(5) 0.959 . . no
C(6) H(6) 0.962 . . no
C(7) C(8) 1.27(1) . . yes
C(7) H(7) 0.964 . . no
C(8) H(8) 1.103 . . no
C(9) C(10) 1.52(1) . . yes
