#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/28/4062881.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_4062881
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497339
_journal_year                    2004
_chemical_formula_sum            'C16 H16 F3 N O3 S Se'
_chemical_formula_weight         438.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.930(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.600(7)
_cell_length_b                   15.960(9)
_cell_length_c                   11.100(6)
_cell_measurement_temperature    296.2
_cell_volume                     1786(1)
_exptl_crystal_density_diffrn    1.629
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H16 F3 N O3 S Se '
_cod_database_code               4062881
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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 0.93039(5) 0.65569(3) 0.01973(4) 0.0578(2) Uani 1.00 d . . .
S(1) S 0.8523(1) 1.01559(7) 0.1530(1) 0.0476(4) Uani 1.00 d . . .
F(1) F 0.6341(3) 1.1029(2) 0.0726(3) 0.093(1) Uani 1.00 d . . .
F(2) F 0.7126(3) 1.0958(2) 0.2728(3) 0.097(1) Uani 1.00 d . . .
F(3) F 0.6143(3) 0.9909(2) 0.1705(4) 0.115(1) Uani 1.00 d . . .
O(1) O 0.9023(3) 0.9604(2) 0.2601(2) 0.0559(10) Uani 1.00 d . . .
O(2) O 0.8137(3) 0.9728(2) 0.0342(3) 0.074(1) Uani 1.00 d . . .
O(3) O 0.9255(3) 1.0916(2) 0.1572(3) 0.068(1) Uani 1.00 d . . .
N(1) N 0.9571(3) 0.8027(2) 0.1527(3) 0.045(1) Uani 1.00 d . . .
C(1) C 0.8875(4) 0.7342(3) 0.1243(3) 0.039(1) Uani 1.00 d . . .
C(2) C 0.8021(5) 0.5690(3) 0.0119(5) 0.081(2) Uani 1.00 d . . .
C(3) C 0.7740(4) 0.7276(2) 0.1751(3) 0.033(1) Uani 1.00 d . . .
C(4) C 0.7660(4) 0.6618(3) 0.2550(4) 0.042(1) Uani 1.00 d . . .
C(5) C 0.6636(4) 0.6611(3) 0.3072(4) 0.049(1) Uani 1.00 d . . .
C(6) C 0.5711(4) 0.7236(3) 0.2807(4) 0.051(2) Uani 1.00 d . . .
C(7) C 0.5774(4) 0.7878(3) 0.2010(4) 0.048(1) Uani 1.00 d . . .
C(8) C 0.6785(4) 0.7899(3) 0.1474(3) 0.039(1) Uani 1.00 d . . .
C(9) C 1.0760(4) 0.8255(3) 0.1189(4) 0.053(2) Uani 1.00 d . . .
C(10) C 1.1890(4) 0.8450(3) 0.2370(4) 0.040(1) Uani 1.00 d . . .
C(11) C 1.2121(4) 0.7970(3) 0.3445(4) 0.051(2) Uani 1.00 d . . .
C(12) C 1.3154(5) 0.8148(3) 0.4509(4) 0.063(2) Uani 1.00 d . . .
C(13) C 1.3987(5) 0.8796(4) 0.4513(5) 0.063(2) Uani 1.00 d . . .
C(14) C 1.3787(5) 0.9276(3) 0.3447(5) 0.062(2) Uani 1.00 d . . .
C(15) C 1.2730(5) 0.9111(3) 0.2377(4) 0.050(2) Uani 1.00 d . . .
C(16) C 0.6954(5) 1.0524(3) 0.1672(5) 0.065(2) Uani 1.00 d . . .
H(1) H 0.9268 0.8444 0.2019 0.0537 Uiso 1.00 calc . . .
H(2) H 0.8128 0.5485 0.0945 0.0967 Uiso 1.00 calc . . .
H(3) H 0.8144 0.5249 -0.0406 0.0967 Uiso 1.00 calc . . .
H(4) H 0.7152 0.5916 -0.0227 0.0967 Uiso 1.00 calc . . .
H(5) H 0.8302 0.6182 0.2733 0.0512 Uiso 1.00 calc . . .
H(6) H 0.6565 0.6170 0.3623 0.0595 Uiso 1.00 calc . . .
H(7) H 0.5012 0.7228 0.3176 0.0611 Uiso 1.00 calc . . .
H(8) H 0.5123 0.8313 0.1831 0.0573 Uiso 1.00 calc . . .
H(9) H 0.6828 0.8345 0.0915 0.0465 Uiso 1.00 calc . . .
H(10) H 1.0582 0.8733 0.0652 0.0628 Uiso 1.00 calc . . .
H(11) H 1.0996 0.7797 0.0760 0.0628 Uiso 1.00 calc . . .
H(12) H 1.1555 0.7509 0.3450 0.0612 Uiso 1.00 calc . . .
H(13) H 1.3285 0.7817 0.5247 0.0758 Uiso 1.00 calc . . .
H(14) H 1.4703 0.8916 0.5254 0.0759 Uiso 1.00 calc . . .
H(15) H 1.4373 0.9723 0.3445 0.0751 Uiso 1.00 calc . . .
H(16) H 1.2582 0.9450 0.1641 0.0602 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(1) 1.857(4) . . yes
Se(1) C(2) 1.923(5) . . yes
S(1) O(1) 1.443(3) . . yes
S(1) O(2) 1.429(3) . . yes
S(1) O(3) 1.433(3) . . yes
S(1) C(16) 1.816(5) . . yes
F(1) C(16) 1.324(5) . . yes
F(2) C(16) 1.325(5) . . yes
F(3) C(16) 1.312(5) . . yes
N(1) C(1) 1.302(5) . . yes
N(1) C(9) 1.467(5) . . yes
C(1) C(3) 1.481(5) . . yes
C(3) C(4) 1.394(5) . . yes
C(3) C(8) 1.384(5) . . yes
C(4) C(5) 1.379(5) . . yes
C(5) C(6) 1.366(6) . . yes
C(6) C(7) 1.368(5) . . yes
C(7) C(8) 1.377(5) . . yes
C(9) C(10) 1.511(5) . . yes
C(10) C(11) 1.375(5) . . yes
C(10) C(15) 1.378(5) . . yes
C(11) C(12) 1.371(6) . . yes
C(12) C(13) 1.359(6) . . yes
C(13) C(14) 1.371(6) . . yes
C(14) C(15) 1.384(6) . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659620
