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#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061184.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_4061184
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         'C24 H23 F3 O4 Sn'
_chemical_formula_sum            'C24 H23 F3 O4 Sn'
_chemical_formula_weight         551.11
_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                90.00
_cell_angle_beta                 90.4990(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.49000(10)
_cell_length_b                   11.56000(10)
_cell_length_c                   18.8060(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2280.41(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.605
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.567283(12) 0.011402(10) 0.329401(6) 0.02059(6) Uani 1 1 d . . .
C11 C 0.56951(19) -0.01772(15) 0.21757(10) 0.0239(4) Uani 1 1 d . . .
C12 C 0.6867(2) -0.00358(15) 0.18336(10) 0.0255(4) Uani 1 1 d . . .
C13 C 0.6964(2) -0.02877(18) 0.11087(10) 0.0328(5) Uani 1 1 d . . .
H13 H 0.7741 -0.0197 0.0880 0.039 Uiso 1 1 calc R . .
C14 C 0.5914(2) -0.0669(2) 0.07315(11) 0.0385(5) Uani 1 1 d . . .
H14 H 0.5996 -0.0875 0.0256 0.046 Uiso 1 1 calc R . .
C15 C 0.4738(2) -0.07481(19) 0.10562(11) 0.0372(5) Uani 1 1 d . . .
H15 H 0.4027 -0.0974 0.0792 0.045 Uiso 1 1 calc R . .
C16 C 0.4615(2) -0.04906(18) 0.17772(10) 0.0297(4) Uani 1 1 d . . .
C17 C 0.79980(19) 0.04360(17) 0.22345(10) 0.0273(4) Uani 1 1 d . . .
H17A H 0.8492 -0.0192 0.2440 0.033 Uiso 1 1 calc R . .
H17B H 0.8543 0.0869 0.1916 0.033 Uiso 1 1 calc R . .
C18 C 0.8540(2) 0.16469(18) 0.32197(11) 0.0327(5) Uani 1 1 d . . .
H18A H 0.9009 0.1026 0.3438 0.049 Uiso 1 1 calc R . .
H18B H 0.8186 0.2132 0.3582 0.049 Uiso 1 1 calc R . .
H18C H 0.9102 0.2096 0.2928 0.049 Uiso 1 1 calc R . .
C19 C 0.3318(2) -0.0486(2) 0.21110(11) 0.0362(5) Uani 1 1 d . . .
H19A H 0.2665 -0.0351 0.1752 0.043 Uiso 1 1 calc R . .
H19B H 0.3152 -0.1224 0.2337 0.043 Uiso 1 1 calc R . .
C110 C 0.2098(2) 0.0560(3) 0.29518(14) 0.0500(6) Uani 1 1 d . . .
H11A H 0.1481 0.0797 0.2601 0.075 Uiso 1 1 calc R . .
H11B H 0.2162 0.1139 0.3316 0.075 Uiso 1 1 calc R . .
H11C H 0.1836 -0.0160 0.3159 0.075 Uiso 1 1 calc R . .
O11 O 0.75282(13) 0.11784(11) 0.27866(7) 0.0258(3) Uani 1 1 d . . .
O12 O 0.33085(14) 0.04150(14) 0.26238(8) 0.0384(4) Uani 1 1 d . . .
C21 C 0.71775(17) -0.07505(15) 0.38547(9) 0.0219(4) Uani 1 1 d . . .
C22 C 0.78121(18) -0.17035(16) 0.35705(10) 0.0256(4) Uani 1 1 d . . .
H22 H 0.7542 -0.2011 0.3138 0.031 Uiso 1 1 calc R . .
C23 C 0.8842(2) -0.21978(18) 0.39263(12) 0.0349(5) Uani 1 1 d . . .
H23 H 0.9265 -0.2826 0.3728 0.042 Uiso 1 1 calc R . .
C24 C 0.9240(2) -0.1756(2) 0.45751(13) 0.0394(5) Uani 1 1 d . . .
H24 H 0.9927 -0.2089 0.4814 0.047 Uiso 1 1 calc R . .
C25 C 0.8613(2) -0.0818(2) 0.48682(11) 0.0365(5) Uani 1 1 d . . .
H25 H 0.8872 -0.0528 0.5308 0.044 Uiso 1 1 calc R . .
C26 C 0.76007(19) -0.03115(17) 0.45064(10) 0.0275(4) Uani 1 1 d . . .
H26 H 0.7198 0.0330 0.4701 0.033 Uiso 1 1 calc R . .
C31 C 0.50786(17) 0.16801(15) 0.37746(9) 0.0218(4) Uani 1 1 d . . .
C32 C 0.51419(19) 0.27366(17) 0.34227(11) 0.0290(4) Uani 1 1 d . . .
H32 H 0.5469 0.2770 0.2965 0.035 Uiso 1 1 calc R . .
C33 C 0.47198(19) 0.37445(17) 0.37502(11) 0.0314(4) Uani 1 1 d . . .
H33 H 0.4774 0.4448 0.3512 0.038 Uiso 1 1 calc R . .
C34 C 0.42212(19) 0.37058(17) 0.44270(11) 0.0299(4) Uani 1 1 d . . .
H34 H 0.3937 0.4380 0.4644 0.036 Uiso 1 1 calc R . .
C35 C 0.4146(2) 0.26625(18) 0.47803(11) 0.0340(5) Uani 1 1 d . . .
H35 H 0.3807 0.2632 0.5235 0.041 Uiso 1 1 calc R . .
C36 C 0.4576(2) 0.16587(16) 0.44557(10) 0.0298(4) Uani 1 1 d . . .
H36 H 0.4526 0.0959 0.4698 0.036 Uiso 1 1 calc R . .
C1 C 0.41460(18) -0.19828(16) 0.36491(10) 0.0243(4) Uani 1 1 d . . .
C2 C 0.3007(2) -0.25953(17) 0.39987(12) 0.0322(5) Uani 1 1 d . . .
O1 O 0.42032(12) -0.09036(11) 0.37862(7) 0.0257(3) Uani 1 1 d . . .
O2 O 0.48260(14) -0.25537(13) 0.32649(8) 0.0372(3) Uani 1 1 d . . .
F1 F 0.26602(16) -0.21425(13) 0.46081(8) 0.0638(5) Uani 1 1 d . . .
F2 F 0.20061(14) -0.25648(16) 0.35638(9) 0.0659(5) Uani 1 1 d . . .
F3 F 0.32421(16) -0.37044(11) 0.41183(10) 0.0640(5) 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 C31 2.1196(17) . ?
Sn1 C11 2.1301(18) . ?
Sn1 C21 2.1385(18) . ?
Sn1 O1 2.1545(12) . ?
Sn1 O11 2.4990(13) . ?
C11 C16 1.401(3) . ?
C11 C12 1.402(3) . ?
C12 C13 1.399(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9300 . ?
C16 C19 1.503(3) . ?
C17 O11 1.437(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O11 1.438(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O12 1.419(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C110 O12 1.427(3) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C21 C26 1.395(3) . ?
C21 C22 1.396(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.390(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.392(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C1 O2 1.215(2) . ?
C1 O1 1.275(2) . ?
C1 C2 1.541(3) . ?
C2 F1 1.314(2) . ?
C2 F3 1.324(2) . ?
C2 F2 1.326(3) . ?
