#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200075.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_2200075
loop_
_publ_author_name
'Holl, Sven'
'Bock, Hans'
'Gharagozloo-Hubmann, Katayoun'
_publ_section_title
;
Tris(1,2-dimethoxyethane-O,O')sodium pentaphenylcyclopentadienide
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m31
_journal_page_last               m32
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Na (C4 H10 O2)3] (C35 H25)'
_chemical_formula_moiety         'C12 H30 Na O6 1+, C35 H25 1-'
_chemical_formula_sum            'C47 H55 Na O6'
_chemical_formula_weight         738.90
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.050(11)
_cell_angle_beta                 85.982(14)
_cell_angle_gamma                74.883(9)
_cell_formula_units_Z            2
_cell_length_a                   10.2220(10)
_cell_length_b                   12.594(2)
_cell_length_c                   17.301(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2110.5(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.163
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (47 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200075
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
Na1 .81310(7) .78781(6) .23102(4) .0359(2) Uani d . 1 . . Na
C1 1.18030(16) .72813(14) .66651(10) .0247(4) Uani d . 1 . . C
C2 1.04458(16) .76684(14) .69165(10) .0250(4) Uani d . 1 . . C
C3 1.04034(17) .75374(14) .77496(10) .0256(4) Uani d . 1 . . C
C4 1.17544(17) .70634(14) .80103(10) .0261(4) Uani d . 1 . . C
C5 1.26136(16) .68980(14) .73476(10) .0255(4) Uani d . 1 . . C
C11 1.22970(17) .73484(14) .58447(10) .0265(4) Uani d . 1 . . C
C12 1.35116(18) .76451(15) .56145(11) .0326(4) Uani d . 1 . . C
H12 1.4019 .7805 .5998 .039 Uiso calc R 1 . . H
C13 1.3993(2) .77124(19) .48489(12) .0435(5) Uani d . 1 . . C
H13 1.4833 .7898 .4714 .052 Uiso calc R 1 . . H
C14 1.3262(2) .7513(2) .42764(13) .0517(6) Uani d . 1 . . C
H14 1.3587 .7570 .3746 .062 Uiso calc R 1 . . H
C15 1.2053(2) .7229(2) .44840(12) .0475(5) Uani d . 1 . . C
H15 1.1541 .7092 .4093 .057 Uiso calc R 1 . . H
C16 1.15818(19) .71411(17) .52521(11) .0345(4) Uani d . 1 . . C
H16 1.0753 .6935 .5383 .041 Uiso calc R 1 . . H
C21 .92624(16) .81110(14) .63989(10) .0263(4) Uani d . 1 . . C
C22 .91300(19) .90790(16) .58419(11) .0340(4) Uani d . 1 . . C
H22 .9834 .9456 .5772 .041 Uiso calc R 1 . . H
C23 .7987(2) .95066(18) .53845(12) .0447(5) Uani d . 1 . . C
H23 .7911 1.0172 .5006 .054 Uiso calc R 1 . . H
C24 .6959(2) .8966(2) .54801(13) .0502(6) Uani d . 1 . . C
H24 .6165 .9266 .5176 .060 Uiso calc R 1 . . H
C25 .7087(2) .7992(2) .60168(13) .0454(5) Uani d . 1 . . C
H25 .6392 .7607 .6074 .055 Uiso calc R 1 . . H
C26 .82235(18) .75716(17) .64728(11) .0347(4) Uani d . 1 . . C
H26 .8297 .6900 .6845 .042 Uiso calc R 1 . . H
C31 .91656(17) .77595(15) .82416(10) .0276(4) Uani d . 1 . . C
C32 .80321(19) .86387(16) .79946(11) .0339(4) Uani d . 1 . . C
H32 .8099 .9152 .7523 .041 Uiso calc R 1 . . H
C33 .6818(2) .87768(19) .84198(12) .0428(5) Uani d . 1 . . C
H33 .6066 .9373 .8233 .051 Uiso calc R 1 . . H
C34 .6693(2) .8057(2) .91117(12) .0448(5) Uani d . 1 . . C
H34 .5853 .8139 .9395 .054 Uiso calc R 1 . . H
C35 .7809(2) .72164(19) .93863(11) .0399(5) Uani d . 1 . . C
H35 .7744 .6731 .9872 .048 Uiso calc R 1 . . H
C36 .90224(18) .70722(16) .89628(11) .0322(4) Uani d . 1 . . C
H36 .9778 .6491 .9167 .039 Uiso calc R 1 . . H
C41 1.22033(17) .68238(15) .88358(10) .0288(4) Uani d . 1 . . C
C42 1.2026(2) .76793(18) .92623(12) .0409(5) Uani d . 1 . . C
H42 1.1575 .8419 .9029 .049 Uiso calc R 1 . . H
C43 1.2493(2) .7479(2) 1.00212(13) .0504(6) Uani d . 1 . . C
H43 1.2377 .8083 1.0297 .061 Uiso calc R 1 . . H
C44 1.3122(2) .6417(2) 1.03775(12) .0479(5) Uani d . 1 . . C
H44 1.3436 .6281 1.0900 .057 Uiso calc R 1 . . H
C45 1.3294(2) .55487(19) .99715(12) .0433(5) Uani d . 1 . . C
H45 1.3720 .4808 1.0216 .052 Uiso calc R 1 . . H
C46 1.28463(19) .57545(17) .92066(11) .0352(4) Uani d . 1 . . C
H46 1.2983 .5150 .8930 .042 Uiso calc R 1 . . H
C51 1.40755(17) .63423(14) .73677(10) .0264(4) Uani d . 1 . . C
C52 1.49551(18) .65777(16) .78529(10) .0303(4) Uani d . 1 . . C
H52 1.4613 .7129 .8172 .036 Uiso calc R 1 . . H
C53 1.63187(18) .60251(17) .78797(11) .0364(4) Uani d . 1 . . C
H53 1.6893 .6192 .8223 .044 Uiso calc R 1 . . H
C54 1.68474(18) .52372(17) .74130(12) .0390(5) Uani d . 1 . . C
H54 1.7782 .4857 .7434 .047 Uiso calc R 1 . . H
C55 1.60023(19) .50055(16) .69128(13) .0389(5) Uani d . 1 . . C
H55 1.6361 .4477 .6578 .047 Uiso calc R 1 . . H
C56 1.46365(18) .55413(15) .68981(11) .0331(4) Uani d . 1 . . C
H56 1.4066 .5360 .6560 .040 Uiso calc R 1 . . H
C61 .7961(4) .6778(3) .42306(16) .0812(9) Uani d . 1 . . C
H61A .7540 .6245 .4579 .122 Uiso calc R 1 . . H
H61B .7398 .7539 .4227 .122 Uiso calc R 1 . . H
H61C .8864 .6715 .4421 .122 Uiso calc R 1 . . H
O61 .80792(16) .65402(13) .34549(9) .0518(4) Uani d . 1 . . O
C62 .8953(3) .5478(2) .33995(16) .0616(7) Uani d . 1 . . C
H62A .8614 .4888 .3754 .074 Uiso calc R 1 . . H
H62B .9873 .5442 .3566 .074 Uiso calc R 1 . . H
C63 .9012(3) .52863(18) .25800(15) .0556(6) Uani d . 1 . . C
H63A .9620 .4544 .2541 .067 Uiso calc R 1 . . H
H63B .8097 .5304 .2416 .067 Uiso calc R 1 . . H
O62 .95052(15) .61344(12) .20852(9) .0455(4) Uani d . 1 . . O
C64 .9849(3) .5890(2) .13174(15) .0591(6) Uani d . 1 . . C
H64A 1.0092 .6531 .0979 .089 Uiso calc R 1 . . H
H64B .9071 .5739 .1098 .089 Uiso calc R 1 . . H
H64C 1.0620 .5232 .1345 .089 Uiso calc R 1 . . H
C71 .5987(3) .9964(2) .31228(16) .0636(7) Uani d . 1 . . C
H71A .5354 .9578 .2972 .095 Uiso calc R 1 . . H
H71B .5673 1.0768 .2921 .095 Uiso calc R 1 . . H
H71C .6031 .9838 .3698 .095 Uiso calc R 1 . . H
O71 .72891(16) .95463(14) .28018(11) .0584(5) Uani d . 1 . . O
C72 .8286(3) .9967(2) .30462(18) .0634(7) Uani d . 1 . . C
H72A .8391 .9716 .3622 .076 Uiso calc R 1 . . H
H72B .7986 1.0794 .2945 .076 Uiso calc R 1 . . H
C73 .9591(3) .9628(2) .2660(2) .0691(8) Uani d . 1 . . C
H73A .9591 1.0128 .2144 .083 Uiso calc R 1 . . H
H73B 1.0295 .9735 .2982 .083 Uiso calc R 1 . . H
O72 .99428(17) .85452(16) .25396(13) .0680(5) Uani d . 1 . . O
C74 1.1262(2) .8186(3) .22443(18) .0660(7) Uani d . 1 . . C
H74A 1.1446 .7394 .2204 .099 Uiso calc R 1 . . H
H74B 1.1909 .8284 .2600 .099 Uiso calc R 1 . . H
H74C 1.1355 .8628 .1722 .099 Uiso calc R 1 . . H
C81 .5254(3) .7170(2) .22133(16) .0607(7) Uani d . 1 . . C
H81A .5516 .6853 .2759 .091 Uiso calc R 1 . . H
H81B .5523 .6583 .1892 .091 Uiso calc R 1 . . H
H81C .4270 .7478 .2194 .091 Uiso calc R 1 . . H
O81 .59123(14) .80355(13) .19155(8) .0447(4) Uani d . 1 . . O
C82 .5658(2) .8468(2) .11125(13) .0490(5) Uani d . 1 . . C
H82A .4691 .8871 .1044 .059 Uiso calc R 1 . . H
H82B .5860 .7850 .0809 .059 Uiso calc R 1 . . H
C83 .6526(2) .9243(2) .08196(14) .0496(5) Uani d . 1 . . C
H83A .6351 .9565 .0257 .060 Uiso calc R 1 . . H
H83B .6324 .9863 .1121 .060 Uiso calc R 1 . . H
O82 .78962(15) .86315(12) .09142(8) .0458(4) Uani d . 1 . . O
C84 .8801(3) .9130(2) .04076(15) .0547(6) Uani d . 1 . . C
H84A .9730 .8670 .0496 .082 Uiso calc R 1 . . H
H84B .8734 .9878 .0516 .082 Uiso calc R 1 . . H
H84C .8567 .9187 -.0141 .082 Uiso calc R 1 . . H
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
Na1 .0337(4) .0319(4) .0429(4) -.0071(3) -.0030(3) -.0097(3)
C1 .0201(8) .0267(8) .0281(8) -.0058(7) -.0015(6) -.0065(7)
C2 .0199(8) .0271(8) .0279(8) -.0056(6) -.0020(6) -.0047(7)
C3 .0211(8) .0268(8) .0281(9) -.0043(7) -.0015(7) -.0052(7)
C4 .0216(8) .0285(8) .0282(9) -.0045(7) -.0029(7) -.0068(7)
C5 .0191(8) .0276(8) .0303(9) -.0047(7) -.0023(6) -.0073(7)
C11 .0223(8) .0271(8) .0288(9) -.0035(7) .0004(7) -.0057(7)
C12 .0250(9) .0370(10) .0347(10) -.0063(7) .0009(7) -.0066(8)
C13 .0320(10) .0541(13) .0436(11) -.0123(9) .0108(9) -.0088(10)
C14 .0507(13) .0713(15) .0321(11) -.0139(12) .0145(10) -.0143(10)
C15 .0447(12) .0697(15) .0324(10) -.0143(11) .0000(9) -.0199(10)
C16 .0285(9) .0449(11) .0320(9) -.0096(8) .0000(7) -.0112(8)
C21 .0198(8) .0324(9) .0261(8) -.0034(7) -.0002(6) -.0084(7)
C22 .0315(10) .0371(10) .0312(9) -.0059(8) -.0027(7) -.0040(8)
C23 .0426(12) .0461(12) .0345(10) .0045(9) -.0082(9) .0003(9)
C24 .0294(11) .0714(15) .0415(12) .0049(10) -.0144(9) -.0097(11)
C25 .0238(10) .0707(15) .0447(12) -.0131(9) -.0052(8) -.0143(11)
C26 .0261(9) .0434(11) .0348(10) -.0106(8) -.0031(7) -.0043(8)
C31 .0230(9) .0325(9) .0290(9) -.0061(7) -.0020(7) -.0104(7)
C32 .0279(9) .0403(10) .0309(9) -.0029(8) .0008(7) -.0081(8)
C33 .0249(10) .0595(13) .0401(11) .0032(9) -.0011(8) -.0187(10)
C34 .0271(10) .0745(15) .0342(10) -.0098(10) .0072(8) -.0202(10)
C35 .0375(11) .0582(13) .0273(9) -.0171(9) .0041(8) -.0108(9)
C36 .0270(9) .0400(10) .0307(9) -.0072(8) -.0014(7) -.0106(8)
C41 .0184(8) .0385(10) .0287(9) -.0056(7) -.0006(7) -.0062(7)
C42 .0414(11) .0430(11) .0362(10) -.0013(9) -.0079(9) -.0122(9)
C43 .0514(13) .0643(15) .0368(11) -.0065(11) -.0079(10) -.0207(10)
C44 .0387(11) .0760(16) .0269(10) -.0126(11) -.0079(8) -.0039(10)
C45 .0333(11) .0530(12) .0376(11) -.0087(9) -.0083(8) .0067(9)
C46 .0287(10) .0387(10) .0366(10) -.0071(8) -.0037(8) -.0034(8)
C51 .0212(8) .0283(8) .0289(9) -.0058(7) -.0009(7) -.0033(7)
C52 .0236(9) .0366(10) .0310(9) -.0079(7) -.0011(7) -.0057(7)
C53 .0232(9) .0484(11) .0364(10) -.0109(8) -.0041(7) -.0006(8)
C54 .0190(9) .0401(11) .0511(12) -.0027(8) .0011(8) .0009(9)
C55 .0284(10) .0324(10) .0526(12) -.0016(8) .0060(8) -.0104(9)
C56 .0253(9) .0339(10) .0410(10) -.0056(7) -.0017(8) -.0106(8)
C61 .087(2) .101(2) .0514(16) -.0161(18) .0102(15) -.0160(15)
O61 .0529(9) .0504(9) .0482(9) -.0100(7) .0012(7) -.0041(7)
C62 .0674(17) .0439(13) .0641(16) -.0067(12) -.0076(13) .0053(11)
C63 .0618(15) .0313(11) .0740(16) -.0114(10) -.0068(12) -.0084(11)
O62 .0449(8) .0352(7) .0574(9) -.0082(6) .0024(7) -.0149(7)
C64 .0567(15) .0559(14) .0648(15) -.0046(12) .0038(12) -.0267(12)
C71 .0483(14) .0703(17) .0668(16) .0085(12) -.0055(12) -.0301(13)
O71 .0468(9) .0526(9) .0824(12) -.0058(7) -.0006(8) -.0383(9)
C72 .0684(17) .0580(15) .0800(18) -.0280(13) .0101(14) -.0392(14)
C73 .0689(18) .0592(15) .096(2) -.0291(14) .0045(15) -.0385(15)
O72 .0409(9) .0678(11) .1100(15) -.0196(8) .0065(9) -.0467(11)
C74 .0397(13) .0850(19) .0766(18) -.0125(13) .0018(12) -.0283(15)
C81 .0436(13) .0827(18) .0616(15) -.0293(13) .0079(11) -.0115(13)
O81 .0379(8) .0600(9) .0394(8) -.0159(7) .0014(6) -.0123(7)
C82 .0387(12) .0640(14) .0420(12) -.0057(10) -.0053(9) -.0122(10)
C83 .0450(12) .0494(12) .0453(12) .0016(10) -.0040(10) -.0037(10)
O82 .0406(8) .0472(8) .0445(8) -.0073(7) .0047(6) -.0027(7)
C84 .0573(15) .0534(14) .0580(14) -.0249(11) .0130(11) -.0111(11)
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
Na1 O72 . 2.3098(18) yes
Na1 O71 . 2.3477(16) yes
Na1 O61 . 2.3512(17) yes
Na1 O81 . 2.3623(16) yes
Na1 O62 . 2.3636(16) yes
Na1 O82 . 2.4254(17) yes
Na1 C63 . 3.103(2) no
Na1 C83 . 3.120(2) no
C1 C2 . 1.412(2) yes
C1 C5 . 1.423(2) yes
C1 C11 . 1.467(2) yes
C2 C3 . 1.418(2) yes
C2 C21 . 1.479(2) yes
C3 C4 . 1.422(2) yes
C3 C31 . 1.469(2) yes
C4 C5 . 1.408(2) yes
C4 C41 . 1.482(2) yes
C5 C51 . 1.475(2) yes
C11 C12 . 1.399(2) no
C11 C16 . 1.400(3) no
C12 C13 . 1.375(3) no
C13 C14 . 1.378(3) no
C14 C15 . 1.380(3) no
C15 C16 . 1.376(3) no
C21 C22 . 1.385(3) no
C21 C26 . 1.389(3) no
C22 C23 . 1.386(3) no
C23 C24 . 1.379(3) no
C24 C25 . 1.373(3) no
C25 C26 . 1.379(3) no
C31 C36 . 1.399(3) no
C31 C32 . 1.404(3) no
C32 C33 . 1.385(3) no
C33 C34 . 1.377(3) no
C34 C35 . 1.380(3) no
C35 C36 . 1.383(3) no
C41 C42 . 1.386(3) no
C41 C46 . 1.388(3) no
C42 C43 . 1.384(3) no
C43 C44 . 1.370(3) no
C44 C45 . 1.376(3) no
C45 C46 . 1.386(3) no
C51 C52 . 1.393(3) no
C51 C56 . 1.397(3) no
C52 C53 . 1.386(3) no
C53 C54 . 1.375(3) no
C54 C55 . 1.383(3) no
C55 C56 . 1.383(3) no
C61 O61 . 1.420(3) no
O61 C62 . 1.418(3) no
C62 C63 . 1.477(4) no
C63 O62 . 1.415(3) no
O62 C64 . 1.420(3) no
C71 O71 . 1.414(3) no
O71 C72 . 1.388(3) no
C72 C73 . 1.447(4) no
C73 O72 . 1.369(3) no
O72 C74 . 1.399(3) no
C81 O81 . 1.424(3) no
O81 C82 . 1.408(3) no
C82 C83 . 1.482(3) no
C83 O82 . 1.415(3) no
O82 C84 . 1.413(3) no