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#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/11/4061183.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_4061183
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 I O2 Sn'
_chemical_formula_sum            'C22 H23 I O2 Sn'
_chemical_formula_weight         564.99
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.11700(10)
_cell_length_b                   25.6710(2)
_cell_length_c                   13.0740(2)
_cell_measurement_temperature    150(2)
_cell_volume                     8429.83(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.781
_cod_database_code               4061183
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -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 0.601070(8) -0.165013(7) 0.574130(15) 0.01973(5) Uani 1 1 d . . .
I1 I 0.535557(9) -0.181890(9) 0.406197(16) 0.03250(6) Uani 1 1 d . . .
C11 C 0.55168(11) -0.13953(11) 0.6986(2) 0.0218(6) Uani 1 1 d . . .
C12 C 0.56415(12) -0.15703(11) 0.7973(2) 0.0236(6) Uani 1 1 d . . .
C13 C 0.53068(13) -0.14539(13) 0.8793(3) 0.0307(7) Uani 1 1 d . . .
H13 H 0.5389 -0.1577 0.9443 0.037 Uiso 1 1 calc R . .
C14 C 0.48553(14) -0.11579(14) 0.8648(3) 0.0371(8) Uani 1 1 d . . .
H14 H 0.4624 -0.1096 0.9191 0.045 Uiso 1 1 calc R . .
C15 C 0.47481(13) -0.09547(13) 0.7697(3) 0.0349(8) Uani 1 1 d . . .
H15 H 0.4454 -0.0739 0.7610 0.042 Uiso 1 1 calc R . .
C16 C 0.50727(12) -0.10675(12) 0.6860(2) 0.0268(6) Uani 1 1 d . . .
C17 C 0.61409(12) -0.18709(13) 0.8176(2) 0.0270(6) Uani 1 1 d . . .
H17A H 0.6256 -0.1817 0.8876 0.032 Uiso 1 1 calc R . .
H17B H 0.6077 -0.2240 0.8077 0.032 Uiso 1 1 calc R . .
C18 C 0.70335(13) -0.19648(15) 0.7640(3) 0.0340(7) Uani 1 1 d . . .
H18A H 0.7167 -0.1889 0.8312 0.051 Uiso 1 1 calc R . .
H18B H 0.7289 -0.1855 0.7138 0.051 Uiso 1 1 calc R . .
H18C H 0.6974 -0.2333 0.7576 0.051 Uiso 1 1 calc R . .
C19 C 0.49465(14) -0.08167(14) 0.5833(3) 0.0359(8) Uani 1 1 d . . .
H19A H 0.4742 -0.1060 0.5422 0.043 Uiso 1 1 calc R . .
H19B H 0.4728 -0.0510 0.5945 0.043 Uiso 1 1 calc R . .
C110 C 0.56768(17) -0.02394(15) 0.5726(3) 0.0453(9) Uani 1 1 d . . .
H11A H 0.5440 0.0054 0.5745 0.068 Uiso 1 1 calc R . .
H11B H 0.5985 -0.0154 0.5325 0.068 Uiso 1 1 calc R . .
H11C H 0.5785 -0.0326 0.6410 0.068 Uiso 1 1 calc R . .
O11 O 0.65432(8) -0.16932(8) 0.74814(16) 0.0255(4) Uani 1 1 d . . .
O12 O 0.54129(9) -0.06699(9) 0.52835(18) 0.0348(5) Uani 1 1 d . . .
C21 C 0.66497(11) -0.11845(11) 0.5169(2) 0.0231(6) Uani 1 1 d . . .
C22 C 0.67705(13) -0.11848(14) 0.4128(2) 0.0313(7) Uani 1 1 d . . .
H22 H 0.6568 -0.1384 0.3678 0.038 Uiso 1 1 calc R . .
C23 C 0.71919(15) -0.08888(15) 0.3762(3) 0.0414(9) Uani 1 1 d . . .
H23 H 0.7271 -0.0891 0.3067 0.050 Uiso 1 1 calc R . .
C24 C 0.74963(14) -0.05904(13) 0.4427(3) 0.0390(8) Uani 1 1 d . . .
H24 H 0.7781 -0.0396 0.4179 0.047 Uiso 1 1 calc R . .
C25 C 0.73761(13) -0.05833(12) 0.5448(3) 0.0337(7) Uani 1 1 d . . .
H25 H 0.7577 -0.0380 0.5893 0.040 Uiso 1 1 calc R . .
C26 C 0.69527(12) -0.08794(12) 0.5825(2) 0.0273(6) Uani 1 1 d . . .
H26 H 0.6873 -0.0872 0.6520 0.033 Uiso 1 1 calc R . .
C31 C 0.62469(11) -0.24524(11) 0.5850(2) 0.0214(6) Uani 1 1 d . . .
C32 C 0.67406(11) -0.26132(12) 0.5477(2) 0.0239(6) Uani 1 1 d . . .
H32 H 0.6963 -0.2372 0.5161 0.029 Uiso 1 1 calc R . .
C33 C 0.69058(12) -0.31288(12) 0.5570(2) 0.0260(6) Uani 1 1 d . . .
H33 H 0.7236 -0.3230 0.5318 0.031 Uiso 1 1 calc R . .
C34 C 0.65772(13) -0.34903(12) 0.6038(2) 0.0278(6) Uani 1 1 d . . .
H34 H 0.6686 -0.3835 0.6103 0.033 Uiso 1 1 calc R . .
C35 C 0.60855(13) -0.33366(12) 0.6411(3) 0.0302(7) Uani 1 1 d . . .
H35 H 0.5865 -0.3579 0.6727 0.036 Uiso 1 1 calc R . .
C36 C 0.59206(12) -0.28228(12) 0.6314(2) 0.0252(6) Uani 1 1 d . . .
H36 H 0.5588 -0.2724 0.6562 0.030 Uiso 1 1 calc R . .
Sn2 Sn 0.665981(8) 0.105104(7) 0.912155(14) 0.01954(5) Uani 1 1 d . . .
I2 I 0.679999(8) 0.041025(8) 0.742270(16) 0.02940(6) Uani 1 1 d . . .
C41 C 0.63931(11) 0.05311(11) 1.0293(2) 0.0211(6) Uani 1 1 d . . .
C42 C 0.66067(11) 0.05952(11) 1.1270(2) 0.0215(6) Uani 1 1 d . . .
C43 C 0.65138(12) 0.02226(12) 1.2030(2) 0.0268(6) Uani 1 1 d . . .
H43 H 0.6666 0.0261 1.2674 0.032 Uiso 1 1 calc R . .
C44 C 0.61958(13) -0.02024(12) 1.1823(3) 0.0311(7) Uani 1 1 d . . .
H44 H 0.6150 -0.0460 1.2314 0.037 Uiso 1 1 calc R . .
C45 C 0.59444(13) -0.02451(12) 1.0880(3) 0.0294(7) Uani 1 1 d . . .
H45 H 0.5714 -0.0522 1.0759 0.035 Uiso 1 1 calc R . .
C46 C 0.60339(12) 0.01216(11) 1.0115(2) 0.0246(6) Uani 1 1 d . . .
C47 C 0.69118(13) 0.10834(11) 1.1533(2) 0.0256(6) Uani 1 1 d . . .
H47A H 0.6861 0.1170 1.2248 0.031 Uiso 1 1 calc R . .
H47B H 0.7289 0.1030 1.1414 0.031 Uiso 1 1 calc R . .
C48 C 0.69904(14) 0.19761(12) 1.1102(2) 0.0304(7) Uani 1 1 d . . .
H48A H 0.6926 0.2079 1.1797 0.046 Uiso 1 1 calc R . .
H48B H 0.6863 0.2242 1.0648 0.046 Uiso 1 1 calc R . .
H48C H 0.7366 0.1928 1.0998 0.046 Uiso 1 1 calc R . .
C49 C 0.57160(13) 0.00936(13) 0.9141(2) 0.0305(7) Uani 1 1 d . . .
H49A H 0.5919 -0.0083 0.8612 0.037 Uiso 1 1 calc R . .
H49B H 0.5388 -0.0097 0.9253 0.037 Uiso 1 1 calc R . .
C410 C 0.53291(14) 0.06527(16) 0.7888(3) 0.0401(8) Uani 1 1 d . . .
H41A H 0.5564 0.0551 0.7344 0.060 Uiso 1 1 calc R . .
H41B H 0.5215 0.1005 0.7782 0.060 Uiso 1 1 calc R . .
H41C H 0.5025 0.0427 0.7896 0.060 Uiso 1 1 calc R . .
O41 O 0.67173(8) 0.14985(8) 1.08957(15) 0.0228(4) Uani 1 1 d . . .
O42 O 0.56021(9) 0.06157(9) 0.88382(17) 0.0316(5) Uani 1 1 d . . .
C51 C 0.62084(11) 0.16918(11) 0.8559(2) 0.0226(6) Uani 1 1 d . . .
C52 C 0.58699(12) 0.19673(12) 0.9211(2) 0.0272(6) Uani 1 1 d . . .
H52 H 0.5847 0.1876 0.9898 0.033 Uiso 1 1 calc R . .
C53 C 0.55665(13) 0.23782(13) 0.8836(3) 0.0346(8) Uani 1 1 d . . .
H53 H 0.5342 0.2561 0.9274 0.042 Uiso 1 1 calc R . .
C54 C 0.55972(13) 0.25172(13) 0.7813(3) 0.0375(8) Uani 1 1 d . . .
H54 H 0.5394 0.2792 0.7566 0.045 Uiso 1 1 calc R . .
C55 C 0.59307(13) 0.22461(13) 0.7163(3) 0.0347(7) Uani 1 1 d . . .
H55 H 0.5952 0.2339 0.6477 0.042 Uiso 1 1 calc R . .
C56 C 0.62353(13) 0.18339(13) 0.7536(2) 0.0281(6) Uani 1 1 d . . .
H56 H 0.6459 0.1652 0.7095 0.034 Uiso 1 1 calc R . .
C61 C 0.74911(11) 0.12467(11) 0.9215(2) 0.0208(5) Uani 1 1 d . . .
C62 C 0.76611(12) 0.17441(11) 0.8936(2) 0.0232(6) Uani 1 1 d . . .
H62 H 0.7414 0.1984 0.8693 0.028 Uiso 1 1 calc R . .
C63 C 0.81937(12) 0.18869(12) 0.9015(2) 0.0266(6) Uani 1 1 d . . .
H63 H 0.8302 0.2220 0.8826 0.032 Uiso 1 1 calc R . .
C64 C 0.85620(13) 0.15305(13) 0.9375(3) 0.0306(7) Uani 1 1 d . . .
H64 H 0.8918 0.1624 0.9430 0.037 Uiso 1 1 calc R . .
C65 C 0.84021(13) 0.10363(13) 0.9653(3) 0.0343(7) Uani 1 1 d . . .
H65 H 0.8650 0.0798 0.9899 0.041 Uiso 1 1 calc R . .
C66 C 0.78683(12) 0.08933(12) 0.9565(3) 0.0283(6) Uani 1 1 d . . .
H66 H 0.7764 0.0558 0.9742 0.034 Uiso 1 1 calc R . .
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 C21 2.136(3) . ?
Sn1 C31 2.148(3) . ?
Sn1 C11 2.148(3) . ?
Sn1 I1 2.7777(3) . ?
C11 C12 1.402(4) . ?
C11 C16 1.407(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.496(4) . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(5) . ?
C15 H15 0.9300 . ?
C16 C19 1.523(5) . ?
C17 O11 1.433(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O11 1.430(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O12 1.425(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C110 O12 1.413(4) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C21 C26 1.389(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.395(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.385(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
Sn2 C51 2.129(3) . ?
Sn2 C41 2.139(3) . ?
Sn2 C61 2.151(3) . ?
Sn2 I2 2.7862(3) . ?
C41 C42 1.395(4) . ?
C41 C46 1.405(4) . ?
C42 C43 1.398(4) . ?
C42 C47 1.509(4) . ?
C43 C44 1.379(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.392(4) . ?
C45 H45 0.9300 . ?
C46 C49 1.505(4) . ?
C47 O41 1.438(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 O41 1.430(4) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 O42 1.426(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C410 O42 1.422(4) . ?
C410 H41A 0.9600 . ?
C410 H41B 0.9600 . ?
C410 H41C 0.9600 . ?
C51 C56 1.388(4) . ?
C51 C52 1.396(4) . ?
C52 C53 1.390(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.394(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.389(4) . ?
C61 C62 1.395(4) . ?
C62 C63 1.391(4) . ?
C62 H62 0.9300 . ?
C63 C64 1.384(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.379(5) . ?
C64 H64 0.9300 . ?
C65 C66 1.395(4) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659601
