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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/4/02/04/4020401.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_4020401
loop_
_publ_author_name
'Kevin L. Jantzi'
'Craig L. Puckett'
'Ilia A. Guzei'
'Hans J. Reich'
_publ_section_title
;
 Solution Structure and Chelation Properties
 of 2-Thienyllithium Reagents
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7520
_journal_page_last               7529
_journal_paper_doi               10.1021/jo050592+
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C20 H30 Li2 O4 S2'
_chemical_formula_weight         412.44
_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                101.308(4)
_cell_angle_beta                 106.610(4)
_cell_angle_gamma                113.598(4)
_cell_formula_units_Z            1
_cell_length_a                   8.047(2)
_cell_length_b                   8.266(2)
_cell_length_c                   10.044(3)
_cell_measurement_temperature    100(2)
_cell_volume                     548.8(3)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.248
_cod_database_code               4020401
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
S1 S 0.18989(5) 0.47976(5) 0.70043(4) 0.02390(19) Uani 1 1 d . . .
O1 O 0.82069(16) 0.62572(16) 0.94857(14) 0.0260(3) Uani 1 1 d . . .
O2 O 0.51886(16) 0.17560(15) 0.83313(13) 0.0245(3) Uani 1 1 d . . .
Li1 Li 0.5873(4) 0.4276(4) 0.9520(3) 0.0232(6) Uani 1 1 d . . .
C1 C 0.2706(3) 0.5631(3) 0.5741(2) 0.0299(4) Uani 1 1 d . . .
H1 H 0.1878 0.5543 0.4810 0.036 Uiso 1 1 calc R . .
C2 C 0.4723(3) 0.6438(2) 0.6289(2) 0.0284(4) Uani 1 1 d . . .
H2 H 0.5488 0.6979 0.5772 0.034 Uiso 1 1 calc R . .
C3 C 0.5556(2) 0.6381(2) 0.77291(19) 0.0237(4) Uani 1 1 d . . .
C4 C 0.4225(2) 0.5531(2) 0.83321(18) 0.0215(3) Uani 1 1 d . . .
C5 C 0.7759(3) 0.7236(3) 0.8545(2) 0.0355(5) Uani 1 1 d . . .
H5A H 0.8368 0.7179 0.7821 0.043 Uiso 1 1 calc R . .
H5B H 0.8325 0.8579 0.9148 0.043 Uiso 1 1 calc R . .
C6 C 1.0265(3) 0.7182(3) 1.0443(2) 0.0362(5) Uani 1 1 d . . .
H6A H 1.1051 0.7329 0.9845 0.054 Uiso 1 1 calc R . .
H6B H 1.0509 0.6425 1.1034 0.054 Uiso 1 1 calc R . .
H6C H 1.0647 0.8428 1.1108 0.054 Uiso 1 1 calc R . .
C7 C 0.4934(3) 0.1370(3) 0.6804(2) 0.0290(4) Uani 1 1 d . . .
H7A H 0.5442 0.0504 0.6525 0.035 Uiso 1 1 calc R . .
H7B H 0.5657 0.2553 0.6644 0.035 Uiso 1 1 calc R . .
C8 C 0.2707(3) 0.0456(3) 0.5883(2) 0.0299(4) Uani 1 1 d . . .
H8A H 0.2268 -0.0625 0.4989 0.036 Uiso 1 1 calc R . .
H8B H 0.2352 0.1380 0.5571 0.036 Uiso 1 1 calc R . .
C9 C 0.1770(2) -0.0209(2) 0.6954(2) 0.0294(4) Uani 1 1 d . . .
H9A H 0.1116 0.0515 0.7224 0.035 Uiso 1 1 calc R . .
H9B H 0.0782 -0.1569 0.6500 0.035 Uiso 1 1 calc R . .
C10 C 0.3519(3) 0.0170(2) 0.8307(2) 0.0280(4) Uani 1 1 d . . .
H10A H 0.3305 0.0483 0.9225 0.034 Uiso 1 1 calc R . .
H10B H 0.3728 -0.0942 0.8208 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
S1 C1 1.7208(19) . ?
S1 C4 1.7311(17) . ?
O1 C5 1.420(2) . ?
O1 C6 1.428(2) . ?
O1 Li1 1.951(3) . ?
O2 C7 1.439(2) . ?
O2 C10 1.443(2) . ?
O2 Li1 1.949(3) . ?
Li1 C4 2.158(3) 2_667 ?
Li1 C4 2.223(3) . ?
Li1 Li1 2.451(5) 2_667 ?
C1 C2 1.364(3) . ?
C2 C3 1.429(2) . ?
C3 C4 1.394(2) . ?
C3 C5 1.501(2) . ?
C4 Li1 2.158(3) 2_667 ?
C7 C8 1.527(2) . ?
C8 C9 1.546(2) . ?
C9 C10 1.520(2) . ?
