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#$Date: 2017-02-15 09:55:14 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062353.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_4062353
loop_
_publ_author_name
'Dakternieks, Dainis'
'Duthie, Andrew'
'Smyth, Douglas R.'
'Stapleton, Clynton P. D.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Steric Control over Molecular Structure and Supramolecular Association
 Exerted by Tin- and Ligand-Bound Groups in Diorganotin Carboxylates
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4599
_journal_page_last               4603
_journal_paper_doi               10.1021/om0340140
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C14 H14 N2 O4 Sn '
_chemical_formula_sum            'C14 H14 N2 O4 Sn'
_chemical_formula_weight         392.97
_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                 109.50(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.304(9)
_cell_length_b                   8.857(3)
_cell_length_c                   13.940(10)
_cell_measurement_temperature    173
_cell_volume                     1432.0(15)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.823
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H14 N2 O4 Sn '
_cod_database_code               4062353
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.173833(15) 0.136065(19) 0.251979(13) 0.01607(7) Uani 1 1 d . . .
O1 O 0.04382(16) -0.0594(2) 0.25687(16) 0.0220(4) Uani 1 1 d . . .
O2 O 0.01261(16) -0.2757(2) 0.32671(15) 0.0207(4) Uani 1 1 d . . .
O3 O 0.35902(17) 0.1903(2) 0.30586(18) 0.0280(5) Uani 1 1 d . . .
O4 O 0.50323(17) 0.3540(2) 0.32880(18) 0.0307(5) Uani 1 1 d . . .
N1 N 0.27276(19) -0.0959(3) 0.33905(18) 0.0192(5) Uani 1 1 d . . .
N2 N 0.20683(19) 0.3844(2) 0.18810(17) 0.0168(4) Uani 1 1 d . . .
C1 C 0.0768(2) -0.1794(3) 0.3056(2) 0.0178(5) Uani 1 1 d . . .
C2 C 0.2048(2) -0.2095(3) 0.3480(2) 0.0166(5) Uani 1 1 d . . .
C3 C 0.2469(2) -0.3460(3) 0.3936(2) 0.0208(6) Uani 1 1 d . . .
H3 H 0.1956 -0.4245 0.3970 0.025 Uiso 1 1 calc R . .
C4 C 0.3646(3) -0.3659(3) 0.4342(2) 0.0266(6) Uani 1 1 d . . .
H4 H 0.3959 -0.4581 0.4665 0.032 Uiso 1 1 calc R . .
C5 C 0.4358(3) -0.2501(4) 0.4270(3) 0.0302(7) Uani 1 1 d . . .
H5 H 0.5172 -0.2610 0.4546 0.036 Uiso 1 1 calc R . .
C6 C 0.3875(3) -0.1173(3) 0.3789(3) 0.0278(7) Uani 1 1 d . . .
H6 H 0.4374 -0.0380 0.3739 0.033 Uiso 1 1 calc R . .
C7 C 0.4020(2) 0.3162(3) 0.2905(2) 0.0201(6) Uani 1 1 d . . .
C8 C 0.3189(2) 0.4243(3) 0.2186(2) 0.0179(5) Uani 1 1 d . . .
C9 C 0.3565(2) 0.5561(3) 0.1880(2) 0.0210(6) Uani 1 1 d . . .
H9 H 0.4362 0.5807 0.2111 0.025 Uiso 1 1 calc R . .
C10 C 0.2773(3) 0.6521(3) 0.1236(2) 0.0240(6) Uani 1 1 d . . .
H10 H 0.3012 0.7444 0.1022 0.029 Uiso 1 1 calc R . .
C11 C 0.1623(2) 0.6113(3) 0.0907(2) 0.0220(6) Uani 1 1 d . . .
H11 H 0.1059 0.6745 0.0453 0.026 Uiso 1 1 calc R . .
C12 C 0.1307(2) 0.4777(3) 0.1247(2) 0.0194(5) Uani 1 1 d . . .
H12 H 0.0514 0.4508 0.1022 0.023 Uiso 1 1 calc R . .
C13 C 0.1641(3) 0.2131(4) 0.3914(2) 0.0273(6) Uani 1 1 d . . .
H13A H 0.0940 0.1735 0.4009 0.041 Uiso 1 1 calc R . .
H13B H 0.1620 0.3237 0.3913 0.041 Uiso 1 1 calc R . .
H13C H 0.2317 0.1779 0.4471 0.041 Uiso 1 1 calc R . .
C14 C 0.1690(3) 0.0472(3) 0.1111(2) 0.0265(6) Uani 1 1 d . . .
H14A H 0.1348 -0.0540 0.1027 0.040 Uiso 1 1 calc R . .
H14B H 0.2475 0.0411 0.1087 0.040 Uiso 1 1 calc R . .
H14C H 0.1223 0.1130 0.0563 0.040 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
Sn C14 2.097(3) . ?
Sn C13 2.101(3) . ?
Sn O3 2.201(3) . ?
Sn O2 2.323(2) 2 ?
Sn O1 2.374(2) . ?
Sn N2 2.457(2) . ?
Sn N1 2.488(2) . ?
O1 C1 1.254(3) . ?
O2 C1 1.262(3) . ?
O2 Sn 2.323(2) 2_545 ?
O3 C7 1.282(3) . ?
O4 C7 1.226(3) . ?
N1 C2 1.340(3) . ?
N1 C6 1.347(4) . ?
N2 C12 1.338(3) . ?
N2 C8 1.347(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.386(4) . ?
C7 C8 1.511(4) . ?
C8 C9 1.375(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.382(4) . ?
C11 C12 1.378(4) . ?
