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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/4/06/11/4061185.cif $
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#
# 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.
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data_4061185
loop_
_publ_author_name
'Kašná, Blanka'
'Jambor, Roman'
'Dostál, Libor'
'Rǔžička, Aleš'
'Císařová, Ivana'
'Holeček, Jaroslav'
_publ_section_title
;
Quest for Organotin(IV) Cations Containing O,C,O-Chelating Ligands
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049636f
_journal_year                    2004
_chemical_formula_moiety         'C22 H23 O2 Sn, C F3 O3 S'
_chemical_formula_sum            'C23 H23 F3 O5 S Sn'
_chemical_formula_weight         587.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.9900(8)
_cell_angle_beta                 99.4120(9)
_cell_angle_gamma                101.1630(7)
_cell_formula_units_Z            2
_cell_length_a                   8.65300(10)
_cell_length_b                   10.7140(2)
_cell_length_c                   13.0900(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1165.70(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.673
_cod_database_code               4061185
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.851487(13) 0.210953(10) 0.214712(8) 0.01908(6) Uani 1 1 d . . .
C11 C 0.7792(2) 0.05918(17) 0.09435(14) 0.0242(4) Uani 1 1 d . . .
C12 C 0.6686(2) -0.04783(18) 0.10801(17) 0.0301(4) Uani 1 1 d . . .
C13 C 0.6012(3) -0.1404(2) 0.0223(2) 0.0461(7) Uani 1 1 d . . .
H13 H 0.5267 -0.2127 0.0294 0.055 Uiso 1 1 calc R . .
C14 C 0.6457(3) -0.1241(3) -0.0732(2) 0.0550(8) Uani 1 1 d . . .
H14 H 0.6008 -0.1866 -0.1296 0.066 Uiso 1 1 calc R . .
C15 C 0.7557(3) -0.0170(3) -0.08690(18) 0.0473(7) Uani 1 1 d . . .
H15 H 0.7835 -0.0073 -0.1519 0.057 Uiso 1 1 calc R . .
C16 C 0.8239(2) 0.0758(2) -0.00184(15) 0.0313(4) Uani 1 1 d . . .
C17 C 0.6246(2) -0.06102(18) 0.21324(18) 0.0328(4) Uani 1 1 d . . .
H17A H 0.5089 -0.0838 0.2063 0.039 Uiso 1 1 calc R . .
H17B H 0.6692 -0.1286 0.2438 0.039 Uiso 1 1 calc R . .
C18 C 0.6892(3) 0.0469(3) 0.38965(17) 0.0421(5) Uani 1 1 d . . .
H18A H 0.5841 0.0075 0.3995 0.063 Uiso 1 1 calc R . .
H18B H 0.7219 0.1303 0.4293 0.063 Uiso 1 1 calc R . .
H18C H 0.7635 -0.0052 0.4129 0.063 Uiso 1 1 calc R . .
C19 C 0.9435(3) 0.1934(2) -0.01333(15) 0.0367(5) Uani 1 1 d . . .
H19A H 1.0402 0.1693 -0.0293 0.044 Uiso 1 1 calc R . .
H19B H 0.8993 0.2360 -0.0701 0.044 Uiso 1 1 calc R . .
C110 C 1.1149(3) 0.3834(2) 0.0893(2) 0.0450(6) Uani 1 1 d . . .
H11A H 1.2116 0.3513 0.0934 0.068 Uiso 1 1 calc R . .
H11B H 1.1222 0.4421 0.1505 0.068 Uiso 1 1 calc R . .
H11C H 1.1004 0.4269 0.0285 0.068 Uiso 1 1 calc R . .
O11 O 0.68649(17) 0.05896(13) 0.28007(11) 0.0315(3) Uani 1 1 d . . .
O12 O 0.98073(17) 0.27848(14) 0.08271(11) 0.0315(3) Uani 1 1 d . . .
C21 C 1.0566(2) 0.24681(16) 0.33280(13) 0.0199(3) Uani 1 1 d . . .
C22 C 1.1043(2) 0.36732(17) 0.39148(14) 0.0256(4) Uani 1 1 d . . .
H22 H 1.0425 0.4286 0.3806 0.031 Uiso 1 1 calc R . .
C23 C 1.2439(2) 0.3958(2) 0.46605(15) 0.0324(4) Uani 1 1 d . . .
H23 H 1.2753 0.4761 0.5054 0.039 Uiso 1 1 calc R . .
C24 C 1.3365(2) 0.3052(2) 0.48201(16) 0.0340(5) Uani 1 1 d . . .
H24 H 1.4300 0.3246 0.5320 0.041 Uiso 1 1 calc R . .
C25 C 1.2903(2) 0.1861(2) 0.42381(16) 0.0325(4) Uani 1 1 d . . .
H25 H 1.3534 0.1256 0.4346 0.039 Uiso 1 1 calc R . .
C26 C 1.1506(2) 0.15582(18) 0.34932(15) 0.0263(4) Uani 1 1 d . . .
H26 H 1.1197 0.0752 0.3106 0.032 Uiso 1 1 calc R . .
C31 C 0.7125(2) 0.35423(16) 0.21044(14) 0.0212(3) Uani 1 1 d . . .
C32 C 0.6154(2) 0.36983(19) 0.28373(15) 0.0285(4) Uani 1 1 d . . .
H32 H 0.6136 0.3188 0.3377 0.034 Uiso 1 1 calc R . .
C33 C 0.5213(2) 0.4614(2) 0.27649(17) 0.0341(5) Uani 1 1 d . . .
H33 H 0.4555 0.4702 0.3250 0.041 Uiso 1 1 calc R . .
C34 C 0.5250(2) 0.5390(2) 0.19818(17) 0.0338(4) Uani 1 1 d . . .
H34 H 0.4629 0.6009 0.1943 0.041 Uiso 1 1 calc R . .
C35 C 0.6211(3) 0.5247(2) 0.12534(18) 0.0359(5) Uani 1 1 d . . .
H35 H 0.6241 0.5772 0.0724 0.043 Uiso 1 1 calc R . .
C36 C 0.7135(2) 0.43194(19) 0.13116(15) 0.0290(4) Uani 1 1 d . . .
H36 H 0.7768 0.4219 0.0813 0.035 Uiso 1 1 calc R . .
C1 C 1.0138(2) -0.2412(2) 0.32684(16) 0.0298(4) Uani 1 1 d . . .
F1 F 0.99845(16) -0.16751(14) 0.40997(11) 0.0463(3) Uani 1 1 d . . .
F2 F 0.92724(16) -0.35715(14) 0.32788(13) 0.0546(4) Uani 1 1 d . . .
F3 F 0.94886(17) -0.19249(16) 0.24375(11) 0.0525(4) Uani 1 1 d . . .
S1 S 1.22305(6) -0.24441(5) 0.32419(4) 0.03220(12) Uani 1 1 d . . .
O1 O 1.2131(2) -0.3233(2) 0.22775(15) 0.0600(5) Uani 1 1 d . . .
O2 O 1.2721(2) -0.29962(18) 0.41616(15) 0.0534(5) Uani 1 1 d . . .
O3 O 1.2944(2) -0.11193(16) 0.3273(2) 0.0706(7) Uani 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
Sn1 C11 2.0871(17) . ?
Sn1 C21 2.1027(17) . ?
Sn1 C31 2.1244(17) . ?
Sn1 O11 2.2724(13) . ?
Sn1 O12 2.3014(13) . ?
C11 C12 1.389(3) . ?
C11 C16 1.392(3) . ?
C12 C13 1.397(3) . ?
C12 C17 1.499(3) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.503(3) . ?
C17 O11 1.445(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O11 1.448(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O12 1.439(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C110 O12 1.436(3) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C21 C22 1.395(2) . ?
C21 C26 1.395(2) . ?
C22 C23 1.388(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.386(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.391(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C1 F2 1.324(2) . ?
C1 F1 1.328(2) . ?
C1 F3 1.335(2) . ?
C1 S1 1.823(2) . ?
S1 O2 1.4259(18) . ?
S1 O3 1.4283(17) . ?
S1 O1 1.4372(19) . ?
