#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/29/2012984.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_2012984
loop_
_publ_author_name
'Henderson, Wesley A.'
'Young, Victor G. Jr'
'Brooks, Neil R.'
'Smyrl, William H.'
_publ_section_title
;
Li^+^ cation coordination in [Li~2~(CF~3~SO~3~)~2~(diglyme)] and
[Li~3~(C~2~F~3~O~2~)~3~(diglyme)]
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m501
_journal_page_last               m503
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Li2 (C F3 S O)2 (C6 H14 O3)]'
_chemical_formula_moiety         'C8 H14 F6 Li2 O9 S2'
_chemical_formula_sum            'C8 H14 F6 Li2 O9 S2'
_chemical_formula_weight         446.19
_chemical_name_common            01023a
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  -P1
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.566(5)
_cell_angle_beta                 89.831(5)
_cell_angle_gamma                71.435(5)
_cell_formula_units_Z            2
_cell_length_a                   8.678(3)
_cell_length_b                   10.815(3)
_cell_length_c                   11.899(4)
_cell_measurement_temperature    173(2)
_cell_volume                     969.5(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.528
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012984
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Li1 0.3023(5) 0.9632(5) 0.1689(3) 0.0321(9) Uani d . 1 . . Li
Li2 0.2518(5) 0.9804(5) 0.5497(3) 0.0313(9) Uani d . 1 . . Li
C1 0.0496(5) 1.2477(4) -0.0144(3) 0.0700(10) Uani d . 1 . . C
H1A 0.0633 1.3255 -0.0859 0.105 Uiso calc R 1 . . H
H1B 0.0544 1.2684 0.0586 0.105 Uiso calc R 1 . . H
H1C -0.0568 1.2388 -0.0284 0.105 Uiso calc R 1 . . H
O1 0.1770(2) 1.1183(2) 0.00348(16) 0.0446(5) Uani d . 1 . . O
C2 0.1622(4) 1.0705(4) -0.0909(2) 0.0514(8) Uani d . 1 . . C
H2A 0.1541 1.1469 -0.1724 0.062 Uiso calc R 1 . . H
H2B 0.0622 1.0446 -0.0878 0.062 Uiso calc R 1 . . H
C3 0.3098(4) 0.9447(4) -0.0705(2) 0.0521(8) Uani d . 1 . . C
H3A 0.2943 0.8969 -0.1238 0.063 Uiso calc R 1 . . H
H3B 0.4067 0.9743 -0.0908 0.063 Uiso calc R 1 . . H
O2 0.3341(2) 0.8499(2) 0.05505(16) 0.0426(5) Uani d . 1 . . O
C4 0.4852(4) 0.7332(3) 0.0901(3) 0.0516(8) Uani d . 1 . . C
H4A 0.5727 0.7646 0.0473 0.062 Uiso calc R 1 . . H
H4B 0.4734 0.6566 0.0684 0.062 Uiso calc R 1 . . H
C5 0.5276(4) 0.6803(3) 0.2255(3) 0.0451(7) Uani d . 1 . . C
H5A 0.4453 0.6409 0.2688 0.054 Uiso calc R 1 . . H
H5B 0.6368 0.6045 0.2535 0.054 Uiso calc R 1 . . H
O3 0.5283(2) 0.79872(19) 0.25000(16) 0.0364(4) Uani d . 1 . . O
C6 0.5890(4) 0.7592(3) 0.3750(3) 0.0467(7) Uani d . 1 . . C
H6A 0.7007 0.6898 0.3951 0.070 Uiso calc R 1 . . H
H6B 0.5177 0.7168 0.4291 0.070 Uiso calc R 1 . . H
H6C 0.5903 0.8440 0.3865 0.070 Uiso calc R 1 . . H
S1 0.38367(7) 1.15752(6) 0.30799(5) 0.02634(18) Uani d . 1 . . S
O4 0.3395(2) 1.11136(19) 0.21844(15) 0.0362(4) Uani d . 1 . . O
O5 0.3069(2) 1.1238(2) 0.41657(16) 0.0412(4) Uani d . 1 . . O
O6 0.5556(2) 1.1329(2) 0.32826(16) 0.0384(4) Uani d . 1 . . O
C7 0.2935(4) 1.3509(3) 0.2335(3) 0.0451(7) Uani d . 1 . . C
F1 0.1320(2) 1.3918(2) 0.2090(2) 0.0755(6) Uani d . 1 . . F
F2 0.3267(3) 1.4108(2) 0.30417(18) 0.0737(6) Uani d . 1 . . F
F3 0.3508(3) 1.4008(2) 0.12917(17) 0.0744(6) Uani d . 1 . . F
S2 0.08843(7) 0.85874(6) 0.39104(5) 0.02657(17) Uani d . 1 . . S
O7 0.1613(2) 0.88230(19) 0.28022(15) 0.0361(4) Uani d . 1 . . O
O8 0.1731(2) 0.8700(2) 0.48812(16) 0.0414(5) Uani d . 1 . . O
O9 -0.0863(2) 0.92593(19) 0.37151(15) 0.0355(4) Uani d . 1 . . O
C8 0.1180(3) 0.6696(3) 0.4511(3) 0.0400(6) Uani d . 1 . . C
F4 0.2756(2) 0.59290(18) 0.47376(18) 0.0626(5) Uani d . 1 . . F
F5 0.0539(3) 0.6299(2) 0.55376(18) 0.0722(6) Uani d . 1 . . F
F6 0.0480(2) 0.63870(19) 0.37101(19) 0.0657(5) Uani d . 1 . . F
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Li1 0.031(2) 0.044(2) 0.024(2) -0.0169(19) 0.0047(16) -0.0130(18)
Li2 0.031(2) 0.043(2) 0.025(2) -0.0155(18) 0.0041(16) -0.0173(18)
C1 0.067(2) 0.055(2) 0.072(2) -0.0057(18) -0.0257(18) -0.0203(18)
O1 0.0504(12) 0.0512(12) 0.0301(9) -0.0169(10) -0.0092(8) -0.0143(8)
C2 0.0586(19) 0.080(2) 0.0230(13) -0.0372(18) -0.0005(12) -0.0167(14)
C3 0.067(2) 0.078(2) 0.0282(14) -0.0393(19) 0.0146(13) -0.0278(15)
O2 0.0493(12) 0.0595(13) 0.0315(10) -0.0257(10) 0.0138(8) -0.0257(9)
C4 0.059(2) 0.060(2) 0.0550(18) -0.0242(16) 0.0213(15) -0.0401(16)
C5 0.0492(17) 0.0404(16) 0.0525(17) -0.0145(13) 0.0099(13) -0.0264(14)
O3 0.0375(10) 0.0350(10) 0.0399(10) -0.0120(8) 0.0024(8) -0.0188(8)
C6 0.0453(16) 0.0459(17) 0.0448(16) -0.0100(13) -0.0101(13) -0.0183(14)
S1 0.0279(3) 0.0292(3) 0.0236(3) -0.0102(2) 0.0008(2) -0.0119(2)
O4 0.0380(10) 0.0398(10) 0.0348(9) -0.0115(8) -0.0034(7) -0.0206(8)
O5 0.0480(11) 0.0468(11) 0.0326(10) -0.0205(9) 0.0129(8) -0.0166(8)
O6 0.0274(9) 0.0501(11) 0.0360(10) -0.0127(8) -0.0032(7) -0.0161(8)
C7 0.0599(19) 0.0351(15) 0.0388(15) -0.0135(14) 0.0062(13) -0.0158(13)
F1 0.0540(12) 0.0517(12) 0.0890(15) 0.0136(9) -0.0134(10) -0.0209(10)
F2 0.1162(18) 0.0456(11) 0.0717(13) -0.0280(11) 0.0046(12) -0.0364(10)
F3 0.1149(18) 0.0443(11) 0.0513(11) -0.0285(11) 0.0232(11) -0.0052(9)
S2 0.0281(3) 0.0325(3) 0.0251(3) -0.0138(3) 0.0044(2) -0.0150(3)
O7 0.0362(10) 0.0467(11) 0.0314(9) -0.0207(8) 0.0113(7) -0.0166(8)
O8 0.0470(11) 0.0506(12) 0.0363(10) -0.0206(9) -0.0024(8) -0.0243(9)
O9 0.0293(9) 0.0476(11) 0.0348(9) -0.0112(8) 0.0067(7) -0.0235(8)
C8 0.0437(16) 0.0368(15) 0.0422(15) -0.0175(13) 0.0066(12) -0.0155(13)
F4 0.0530(11) 0.0385(10) 0.0778(13) -0.0031(8) -0.0008(9) -0.0142(9)
F5 0.0961(16) 0.0584(12) 0.0605(12) -0.0426(12) 0.0336(11) -0.0092(10)
F6 0.0808(14) 0.0500(11) 0.0834(14) -0.0323(10) -0.0010(10) -0.0367(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Li1 O1 . 2.050(4) y
Li1 O2 . 2.113(4) y
Li1 O3 . 2.103(5) y
Li1 O4 . 2.017(4) y
Li1 O7 . 1.951(4) y
Li2 O5 . 1.933(4) y
Li2 O8 . 1.901(4) y
Li2 O6 2_676 1.938(4) y
Li2 O9 2_576 1.939(4) y
C1 O1 . 1.419(4) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
O1 C2 . 1.425(3) ?
C2 C3 . 1.481(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 O2 . 1.422(3) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
O2 C4 . 1.426(4) ?
C4 C5 . 1.491(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 O3 . 1.420(3) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
O3 C6 . 1.431(3) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
O9 Li2 2_576 1.939(4) ?
O6 Li2 2_676 1.938(4) ?
S1 O4 . 1.4358(17) ?
S1 O5 . 1.4270(18) ?
S1 O6 . 1.4334(18) ?
S1 C7 . 1.822(3) ?
S2 O7 . 1.4301(18) ?
S2 O8 . 1.4350(17) ?
S2 O9 . 1.4329(18) ?
S2 C8 . 1.820(3) ?
C7 F1 . 1.324(3) ?
C7 F2 . 1.322(3) ?
C7 F3 . 1.317(3) ?
C8 F4 . 1.319(3) ?
C8 F5 . 1.316(3) ?
C8 F6 . 1.329(3) ?