#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000151.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000151 loop_ _publ_author_name 'Kociok-K\"ohn, G.' 'Pickardt, J.' 'Schumann, H.' _publ_section_title ; Structure of dimeric lithium 2,6-di-tert-butylphenoxide--diethyl ether (1/1) ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2649 _journal_page_last 2651 _journal_volume 47 _journal_year 1991 _chemical_formula_moiety 'C28 H42 O2,C8 H20 O2,Li1' _chemical_formula_sum 'C36 H62 Li2 O4' _chemical_formula_weight 572.77 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.92(6) _cell_angle_beta 113.39(5) _cell_angle_gamma 68.31(7) _cell_formula_units_Z 1 _cell_length_a 10.188(8) _cell_length_b 11.202(9) _cell_length_c 9.220(5) _cell_volume 897.02 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.035 _exptl_crystal_density_diffrn 1.06 _exptl_crystal_F_000 316 _[local]_cod_data_source_file mu0264.cif _[local]_cod_data_source_block mu0264a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Li .0457(8) .4178(6) .4111(8) O(1) -.0473(3) .5913(2) .3869(3) O(2) .1146(4) .2773(3) .2798(4) C(1) -.0865(4) .7044(3) .3237(4) C(2) -.2386(4) .7639(4) .2196(4) C(3) -.2784(5) .8868(4) .1729(5) C(4) -.1747(6) .9514(5) .2215(6) C(5) -.0283(6) .8908(4) .3119(5) C(6) .0217(4) .7665(4) .3604(4) C(7) -.3561(4) .6948(4) .1582(5) C(8) -.2972(7) .5675(5) .0771(7) C(9) -.3963(7) .6766(6) .2951(7) C(10) -.5039(6) .7738(6) .0350(7) C(11) .1910(5) .6985(4) .4525(5) C(12) .2519(7) .5745(5) .3657(8) C(13) .2884(7) .7811(6) .4682(8) C(14) .2185(7) .6716(6) .6208(6) C(15) .1961(8) .1500(5) .3350(8) C(16) .3425(9) .0950(7) .3081(10) C(17) .0565(8) .2809(6) .1074(7) C(18) -.0687(9) .2233(7) .0321(7) H(3) -.394(6) .941(5) .106(6) H(4) -.204(4) 1.034(4) .185(5) H(5) .040(5) .934(4) .341(5) H(81) -.352(6) .519(5) .053(6) H(82) -.214(6) .511(5) .138(6) H(83) -.275(6) .580(5) -.015(7) H(91) .320(6) .379(5) .635(6) H(92) .465(5) .358(4) .739(5) H(93) -.445(6) .765(5) .338(6) H(101) -.559(6) .862(5) .086(6) H(102) -.410(8) .800(6) .059(9) H(103) -.568(7) .731(5) .003(7) H(121) .193(6) .518(5) .340(6) H(122) .340(7) .531(6) .420(7) H(123) .237(7) .600(6) .261(8) H(131) .263(6) .858(5) .526(7) H(132) .265(6) .809(5) .360(7) H(133) .394(7) .729(5) .527(6) H(141) .322(6) .650(4) .678(5) H(142) .179(6) .751(5) .665(6) H(143) -.187(5) .399(4) .377(5) H(151) .221(7) .154(6) .442(8) H(152) .124(7) .098(6) .244(8) H(161) .3227 .0892 .1978 H(162) .3958 .0117 .3506 H(163) .4022 .1490 .3585 H(171) .032(7) .372(7) .090(8) H(172) .182(9) .250(6) .152(8) H(181) -.0303 .1354 .0582 H(182) -.1061 .2298 -.0795 H(183) -.1486 .2684 .0701 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(1) 1.342(5) O(2) C(15) 1.422(6) O(2) C(17) 1.461(7) C(1) C(2) 1.430(4) C(1) C(6) 1.415(7) C(2) C(3) 1.377(6) C(2) C(7) 1.532(7) C(3) C(4) 1.386(8) C(4) C(5) 1.356(6) C(5) C(6) 1.382(6) C(6) C(11) 1.538(5) C(7) C(8) 1.519(6) C(7) C(9) 1.5400(10) C(7) C(10) 1.531(6) C(11) C(12) 1.526(7) C(11) C(13) 1.5400(10) C(11) C(14) 1.527(8) C(15) C(16) 1.4900(10) C(17) C(18) 1.5100(10) _cod_database_code 2000151