#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100127.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_7100127
loop_
_publ_author_name
'Mitsuo Kira'
'Natsuki Hamada'
'Chizuko Kabuto'
'Wataru Setaka'
_publ_section_title
;
Intramolecular Charge-Transfer Fluorescence of
1-Phenylbicyclo[2.2.2]octasilane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505197e
_journal_year                    2005
_chemical_formula_sum            'C14 H16 N2 O4 S'
_chemical_formula_weight         308.35
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7121(7)
_cell_length_b                   10.7290(9)
_cell_length_c                   17.409(1)
_cell_measurement_temperature    173(2)
_cell_volume                     1440.5(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.422
_cod_database_code               7100127
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.47291(3) 0.43538(2) 0.202768(15) 0.01530(7) Uani 1 1 d . . .
O1 O 0.42175(11) 0.49725(8) 0.27226(5) 0.01969(17) Uani 1 1 d . . .
O2 O 0.37405(11) 0.33152(8) 0.17490(5) 0.02101(18) Uani 1 1 d . . .
O3 O 0.50643(14) 0.93484(9) -0.02260(6) 0.0320(2) Uani 1 1 d . . .
O4 O 0.43025(15) 0.79646(10) -0.10683(5) 0.0336(2) Uani 1 1 d . . .
N1 N 0.66937(12) 0.38875(9) 0.21287(6) 0.01668(18) Uani 1 1 d . . .
N2 N 0.46924(15) 0.82814(10) -0.04119(6) 0.0231(2) Uani 1 1 d . . .
C1 C 0.80341(15) 0.46806(11) 0.25079(7) 0.0182(2) Uani 1 1 d . . .
C2 C 0.97149(16) 0.41465(13) 0.21691(7) 0.0247(2) Uani 1 1 d . . .
C3 C 0.92784(16) 0.27733(12) 0.20285(8) 0.0258(2) Uani 1 1 d . . .
C4 C 0.74332(16) 0.28033(11) 0.16962(7) 0.0196(2) Uani 1 1 d . . .
C5 C 0.79810(15) 0.45464(11) 0.33664(7) 0.0197(2) Uani 1 1 d . . .
C6 C 0.75653(17) 0.54546(12) 0.38435(7) 0.0239(2) Uani 1 1 d . . .
C7 C 0.74185(15) 0.29815(11) 0.08417(7) 0.0208(2) Uani 1 1 d . . .
C8 C 0.66180(18) 0.22095(13) 0.03688(8) 0.0272(3) Uani 1 1 d . . .
C11 C 0.47114(14) 0.55169(10) 0.13026(6) 0.01591(19) Uani 1 1 d . . .
C12 C 0.51489(16) 0.67379(11) 0.14953(6) 0.0189(2) Uani 1 1 d . . .
C13 C 0.51612(16) 0.76543(10) 0.09297(7) 0.0200(2) Uani 1 1 d . . .
C14 C 0.47055(16) 0.73086(11) 0.01892(6) 0.0197(2) Uani 1 1 d . . .
C15 C 0.42470(16) 0.61034(11) -0.00118(7) 0.0211(2) Uani 1 1 d . . .
C16 C 0.42563(15) 0.51939(11) 0.05537(7) 0.0198(2) Uani 1 1 d . . .
H1 H 0.785(2) 0.5552(14) 0.2377(9) 0.020(4) Uiso 1 1 d . . .
H4 H 0.6786(19) 0.2072(14) 0.1816(8) 0.014(3) Uiso 1 1 d . . .
H5 H 0.826(2) 0.3777(15) 0.3545(9) 0.022(4) Uiso 1 1 d . . .
H7 H 0.802(2) 0.3659(17) 0.0630(11) 0.035(5) Uiso 1 1 d . . .
H12 H 0.550(2) 0.6944(15) 0.2004(9) 0.025(4) Uiso 1 1 d . . .
H13 H 0.545(2) 0.8463(15) 0.1048(9) 0.022(4) Uiso 1 1 d . . .
H15 H 0.389(2) 0.5917(15) -0.0533(9) 0.023(4) Uiso 1 1 d . . .
H16 H 0.396(2) 0.4395(16) 0.0434(9) 0.025(4) Uiso 1 1 d . . .
H2A H 1.004(2) 0.4568(16) 0.1679(10) 0.028(4) Uiso 1 1 d . . .
H3A H 1.005(2) 0.2382(18) 0.1682(11) 0.036(5) Uiso 1 1 d . . .
H6A H 0.761(2) 0.5317(16) 0.4387(11) 0.033(4) Uiso 1 1 d . . .
H8A H 0.597(3) 0.1556(19) 0.0567(11) 0.044(5) Uiso 1 1 d . . .
H2B H 1.068(2) 0.4294(15) 0.2516(9) 0.019(3) Uiso 1 1 d . . .
H3B H 0.925(2) 0.2314(16) 0.2499(10) 0.028(4) Uiso 1 1 d . . .
H6B H 0.721(2) 0.6251(16) 0.3671(9) 0.024(4) Uiso 1 1 d . . .
H8B H 0.667(2) 0.2305(15) -0.0166(10) 0.029(4) Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.4346(9) . ?
S1 O1 1.4353(8) . ?
S1 N1 1.6052(10) . ?
S1 C11 1.7751(11) . ?
O3 N2 1.2238(14) . ?
O4 N2 1.2294(15) . ?
N1 C1 1.4928(15) . ?
N1 C4 1.4984(14) . ?
N2 C14 1.4780(14) . ?
C1 C5 1.5021(15) . ?
C1 C2 1.5351(16) . ?
C1 H1 0.972(15) . ?
C2 C3 1.5310(19) . ?
C2 H2A 0.996(17) . ?
C2 H2B 0.974(16) . ?
C3 C4 1.5365(17) . ?
C3 H3A 0.947(19) . ?
C3 H3B 0.956(17) . ?
C4 C7 1.4999(16) . ?
C4 H4 0.953(15) . ?
C5 C6 1.3198(17) . ?
C5 H5 0.907(16) . ?
C6 H6A 0.958(18) . ?
C6 H6B 0.946(17) . ?
C7 C8 1.3210(18) . ?
C7 H7 0.940(19) . ?
C8 H8A 0.93(2) . ?
C8 H8B 0.937(17) . ?
C11 C12 1.3937(15) . ?
C11 C16 1.3940(15) . ?
C12 C13 1.3915(15) . ?
C12 H12 0.952(16) . ?
C13 C14 1.3868(16) . ?
C13 H13 0.918(16) . ?
C14 C15 1.3855(17) . ?
C15 C16 1.3860(16) . ?
C15 H15 0.969(15) . ?
C16 H16 0.912(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198511
