#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000515.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_2000515 loop_ _publ_author_name 'Marsh, R. E.' 'Schaefer, W. P.' 'Coughlin, E. B.' 'Bercaw, J. E.' _publ_section_title ; A silicon-bridged bis(substituted Cp) yttrium complex ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1773 _journal_page_last 1776 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C34 H64 Cl2 Li O2 Si3 Y' _chemical_formula_weight 753.87 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.02(7) _cell_angle_beta 99.38(5) _cell_angle_gamma 100.24(6) _cell_formula_units_Z 4 _cell_length_a 13.110(8) _cell_length_b 17.163(15) _cell_length_c 20.623(14) _cell_volume 4326(6) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 1.586 _exptl_crystal_density_diffrn 1.16 _exptl_crystal_F_000 1600 _[local]_cod_data_source_file hh0616.cif _[local]_cod_data_source_block hh0616a _[local]_cod_chemical_formula_sum_orig 'C34 H64 Cl2 Li1 O2 Si3 Y1' _cod_database_code 2000515 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Y(a) .1810(0.4) .7217(0.3) .4009(0.3) .0432(2) Cl1a .32620(10) .69600(10) .32920(10) .0719(5) Cl2a .29310(10) .87560(10) .44420(10) .0708(5) Si1a -.04000(10) .60620(10) .42450(10) .0611(5) Si2a .1161(2) .80700(10) .58310(10) .0813(6) Si3a .03720(10) .53330(10) .24070(10) .0632(5) C1a -.1428(5) .6446(4) .4683(3) .098(2) C2a -.0793(5) .4914(4) .3970(3) .090(2) C3a .0978(4) .6434(4) .4793(3) .0531(16) C4a .1549(4) .7246(3) .5231(3) .0525(17) C5a .2638(5) .7228(4) .5301(3) .0587(18) C6a .2789(5) .6479(4) .4926(3) .0563(17) C7a .1748(5) .5989(3) .4610(3) .0571(18) C8a .0567(6) .7615(5) .6447(3) .126(3) C9a .0245(6) .8639(4) .5464(4) .137(3) C10a .2392(6) .8882(4) .6303(3) .104(3) C11a .3807(5) .6180(4) .4988(4) .070(2) C12a .4745(5) .6882(4) .5048(4) .105(3) C13a .3780(5) .5484(5) .4385(4) .125(3) C14a .3948(5) .5889(4) .5634(4) .118(3) C15a -.0204(4) .6555(3) .3552(3) .0475(17) C16a .0280(4) .6335(3) .2977(3) .0450(15) C17a .0585(4) .7071(4) .2782(3) .0508(16) C18a .0295(4) .7738(3) .3200(3) .0523(18) C19a -.0156(4) .7421(4) .3682(3) .0529(17) C20a .1199(5) .4727(3) .2801(3) .095(2) C21a -.0985(5) .4682(4) .2047(4) .124(3) C22a .0965(5) .5552(3) .1698(3) .090(2) C23a .0317(5) .8576(4) .3081(3) .068(2) C24a .1242(6) .8841(4) .2763(3) .096(2) C25a .0372(6) .9235(4) .3732(4) .104(3) C26a -.0726(6) .8500(4) .2585(4) .128(3) Y(b) .30530(4) .24410(3) .08670(3) .0450(2) Cl1b .27490(10) .38430(10) .15530(10) .0642(4) Cl2b .44150(10) .33640(10) .04060(10) .0751(5) Si1b .19960(10) .04490(10) .07260(10) .0536(5) Si2b .29740(10) .09000(10) -.09420(10) .0725(6) Si3b .21800(10) .21130(10) .25300(10) .0632(5) C1b .2456(5) -.0477(3) .0297(3) .0765(19) C2b .0829(4) .0083(3) .1066(3) .0627(18) C3b .1682(4) .1105(3) .0156(3) .0441(16) C4b .2233(4) .1382(3) -.0330(3) .0535(18) C5b .1854(4) .2088(4) -.0425(3) .0578(18) C6b .1106(4) .2267(3) -.0028(3) .0496(17) C7b .1026(4) .1661(3) .0330(3) .0463(16) C8b .4245(5) .0652(4) -.0590(3) .100(2) C9b .3356(5) .1625(4) -.1452(3) .101(2) C10b .2094(5) -.0067(4) -.1534(3) .104(3) C11b .0402(4) .2873(3) -.0076(3) .0518(17) C12b .1022(5) .3688(4) -.0149(3) .080(2) C13b -.0476(5) .2469(4) -.0728(3) .080(2) C14b -.0114(5) .3050(4) .0525(3) .0769(19) C15b .3123(4) .1210(3) .1392(3) .0465(16) C16b .3090(4) .1899(3) .1949(3) .0464(17) C17b .4127(5) .2438(3) .2100(3) .0548(18) C18b .4772(5) .2123(4) .1669(3) .0534(18) C19b .4131(5) .1370(3) .1230(3) .0555(18) C20b .0872(4) .2259(3) .2133(3) .0699(18) C21b .2823(5) .3081(4) .3217(3) .089(2) C22b .1952(6) .1256(4) .2931(3) .106(2) C23b .5959(5) .2444(4) .1766(4) .077(3) C24b .6521(5) .2046(4) .2261(4) .126(3) C25b .6284(4) .3375(4) .2056(4) .108(3) C26b .6324(5) .2187(4) .1100(4) .107(3) Li(a) .4084(8) .8380(6) .3729(5) .078(3) O1a .4148(4) .8946(4) .3036(3) .1111(18) C27a .4386(7) .9815(7) .3176(6) .176(4) C28a .4541(11) .9997(11) .2520(11) .268(8) C29a .3822(11) .9301(14) .2042(8) .263(8) C30a .3910(8) .8591(7) .2320(6) .172(4) O2a .5548(4) .8631(3) .4200(3) .1040(19) C31a .6340(10) .8477(9) .3881(7) .224(6) C32a .7242(17) .8569(16) .4334(10) .309(11) C33a .7130(14) .8873(11) .4969(9) .258(8) C34a .6003(9) .8994(5) .4901(6) .153(4) Li(b) .4128(8) .4571(6) .1161(6) .079(3) O1b .5229(4) .5223(3) .1958(3) .1035(19) C27b .6245(8) .5647(6) .1925(5) .149(4) C28b .6714(13) .6188(10) .2621(10) .249(8) C29b .6127(15) .5857(11) .3055(8) .272(9) C30b .5115(7) .5376(6) .2646(5) .145(4) O2b .3806(4) .5367(3) .0713(3) .1018(17) C31b .3480(7) .5239(5) -.0005(5) .119(3) C32b .2784(9) .5833(8) -.0063(7) .182(5) C33b .3178(10) .6511(7) .0561(8) .185(5) C34b .3759(8) .6177(7) .1041(5) .163(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle Cl1a Y(a) Cl2a 84.6000 Cl1a Li(a) Cl2a 97.8(4) Cl1a Li(a) O1a 113.7(5) Cl1a Li(a) O2a 115.5(5) Cl2a Li(a) O1a 114.3(5) Cl2a Li(a) O2a 113.9(5) O1a Li(a) O2a 102.4(6) Cl1b Y(b) Cl2b 84.6000 Cl1b Li(b) Cl2b 95.1(4) Cl1b Li(b) Cl2b 95.1(4) Cl1b Li(b) O1b 107.9(5) Cl1b Li(b) O2b 117.9(5) Cl2b Li(b) O1b 120.3(5) Cl2b Li(b) O2b 113.3(5) O1b Li(b) O2b 103.0(6) C15a Si1a C3a 99.1(3) C15b Si1b C3b 99.5(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Y(a) Cl1a 2.628(2) Y(a) Cl2a 2.642(2) Li(a) Cl1a 2.366(11) Li(a) Cl2a 2.340(11) Li(a) O1a 1.917(12) Li(a) O2a 1.925(12) Y(b) Cl1b 2.6140(10) Y(b) Cl2b 2.623(2) Li(b) Cl1b 2.377(11) Li(b) Cl2b 2.401(11) Li(b) O1b 1.950(12) Li(b) O2b 1.893(12) Si1a C1a 1.869(7) Si1a C2a 1.863(6) Si1a C3a 1.87(6) Si1a C15a 1.858(6) Si2a C4a 1.845(6) Si2a C8a 1.850(8) Si2a C9a 1.856(8) Si2a C10a 1.878(7) Si1b C1b 1.872(6) Si1b C2b 1.858(6) Si1b C3b 1.862(5) Si1b C15b 1.887(6) Si2b C4b 1.843(6) Si2b C8b 1.869(7) Si2b C9b 1.868(7) Si2b C10b 1.859(7)