#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010389.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_2010389 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 10 _journal_page_last 12 _publ_section_title ; Chlorotris(trimethylsilylcyclopentadienyl)zirconium ; loop_ _publ_author_name 'Lukens, Wayne' _chemical_formula_sum 'C24 H39 Cl Si3 Zr' _chemical_formula_weight 538.51 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,y,1/2-z' 'x,1/2-y,1/2+z' '1/2-x,1/2+y,z' '-x,-y,-z' '1/2-x,-y,1/2+z' '-x,1/2+y,1/2-z' '1/2+x,1/2-y,-z' _cell_length_a 11.979(2) _cell_length_b 12.773(2) _cell_length_c 37.264(6) _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_volume 5702(2) _cell_formula_units_Z 8 _cell_measurement_temperature 173 _exptl_crystal_density_diffrn 1.255 _refine_ls_R_factor_obs 0.0467 _refine_ls_wR_factor_obs 0.0585 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Zr .052160(10) .915990(10) .112250(10) Cl -.05030(10) 1.04550(10) .077070(10) Si1 .27350(10) .95520(10) .030560(10) Si2 -.2734(4) .88640(10) .125350(10) Si3 .34320(10) 1.0357(2) .226740(10) C1 .1803(4) .8687(4) .05860(10) C2 .2135(4) .8091(4) .08900(10) C3 .1282(5) .7392(4) .0986(2) C4 .0386(4) .7551(4) .0747(2) C5 .0716(4) .8330(5) .05020(10) C6 -.1292(4) .8857(4) .14580(10) C7 -.0604(4) .7978(4) .15160(10) C8 .0335(5) .8270(5) .17170(10) C9 .0269(5) .9347(5) .17850(10) C10 -.0729(4) .9717(4) .16280(10) C11 .2714(4) 1.0616(4) .18330(10) C12 .1888(5) 1.1419(4) .1765(2) C13 .1465(5) 1.1297(4) .14220(10) C14 .1975(4) 1.0385(4) .12600(10) C15 .2770(4) 1.0021(5) .15240(10) C16 .2944(5) .8883(5) -.0130(2) C17 .2107(6) 1.0863(5) .0226(2) C18 .4110(5) .9657(5) .0539(2) C19 -.3281(5) 1.0219(5) .1257(2) C20 -.3597(6) .7999(6) .1547(2) C21 -.2728(5) .8313(5) .0792(2) C22 .2980(10) .9140(10) .2453(4) C22' .4250(10) 1.1400(10) .2437(4) C23 .310(2) 1.1470(10) .2574(4) C23' .433(2) .9150(10) .2218(5) C24 .5000(10) 1.037(3) .2175(5) C24' .230(2) .998(3) .2621(5) H2 .282990(10) .815730(10) .101100(10) H3 .130490(10) .689930(10) .117670(10) H4 -.031210(10) .719870(10) .075090(10) H5 .027430(10) .858010(10) .030870(10) H7 -.075510(10) .728970(10) .143230(10) H8 .091660(10) .781560(10) .179320(10) H9 .079770(10) .975370(10) .191410(10) H10 -.098610(10) 1.042040(10) .163340(10) H12 .166990(10) 1.194680(10) .193000(10) H13 .092880(10) 1.173910(10) .131110(10) H14 .182130(10) 1.009130(10) .103110(10) H15 .326390(10) .944790(10) .148950(10) H16A .326490(10) .821310(10) -.009040(10) H16B .224470(10) .880430(10) -.024750(10) H16C .324890(10) .928880(10) -.027640(10) H17A .141030(10) 1.078340(10) .010730(10) H17B .199530(10) 1.120670(10) .044930(10) H17C .259440(10) 1.126900(10) .008080(10) H18A .401290(10) .999910(10) .076290(10) H18B .440490(10) .897530(10) .057760(10) H18C .461330(10) 1.004830(10) .039440(10) H19A -.283170(10) 1.064640(10) .110600(10) H19B -.402760(10) 1.022030(10) .117070(10) H19C -.326450(10) 1.048540(10) .149450(10) H20A -.360540(10) .827150(10) .178420(10) H20B -.433840(10) .797010(10) .145690(10) H20C -.328730(10) .731390(10) .154940(10) H21A -.244430(10) .762320(10) .079700(10) H21B -.346770(10) .831160(10) .070010(10) H21C -.226880(10) .873860(10) .064220(10) H22A .316270(10) .858570(10) .229120(10) H22B .335250(10) .902070(10) .267510(10) H22C .220040(10) .915360(10) .249050(10) H23A .232550(10) 1.147980(10) .262370(10) H23B .350670(10) 1.139320(10) .279170(10) H23C .331020(10) 1.211250(10) .246220(10) H24A .520250(10) 1.103230(10) .207710(10) H24B .539190(10) 1.026110(10) .239290(10) H24C .517810(10) .983420(10) .200920(10) H22'A .380010(10) 1.200380(10) .246160(10) H22'B .454620(10) 1.120600(10) .266410(10) H22'C .484600(10) 1.153720(10) .227530(10) H23'A .490260(10) .928420(10) .204820(10) H23'B .465410(10) .898430(10) .244360(10) H23'C .388250(10) .858410(10) .213870(10) H24'A .186170(10) .941970(10) .253060(10) H24'B .265820(10) .976490(10) .283680(10) H24'C .183990(10) 1.056650(10) .266760(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zr Cl . . 2.4420(10) yes Zr Cp1 . . 2.227 yes Zr C1 . . 2.591(5) yes Zr C2 . . 2.519(5) yes Zr C3 . . 2.488(6) yes Zr C4 . . 2.491(6) yes Zr C5 . . 2.553(5) yes C11 C12 . . 1.447(8) yes C12 C13 . . 1.383(8) yes C14 C15 . . 1.446(8) yes Zr C14 . . 2.396(5) yes Zr Cp2 . . 2.200 yes Zr C6 . . 2.536(5) yes Zr C7 . . 2.501(5) yes Zr C8 . . 2.500(5) yes Zr C9 . . 2.500(5) yes Zr C10 . . 2.509(5) yes C11 C15 . . 1.381(8) yes C13 C14 . . 1.447(8) yes Cp Zr . . 2.52(3) no Si1 C1 . . 1.888(6) no Si1 C16 . . 1.852(6) no Si1 C17 . . 1.859(7) no Si1 C18 . . 1.867(7) no Si2 C6 . . 1.887(5) no Si2 C19 . . 1.851(7) no Si2 C20 . . 1.868(7) no Si2 C21 . . 1.856(7) no Si3 C11 . . 1.863(6) no Si3 C22 . . 1.79(2) no Si3 C22 . . 1.77(2) no Si3 C23 . . 1.87(2) no Si3 C23 . . 1.88(2) no Si3 C24 . . 1.91(2) no Si3 C24 . . 1.95(2) no C1 C2 . . 1.421(8) no C1 C5 . . 1.414(7) no C2 C3 . . 1.403(8) no C3 C4 . . 1.409(8) no C4 C5 . . 1.407(8) no C6 C7 . . 1.410(8) no C6 C10 . . 1.436(8) no C7 C8 . . 1.401(8) no C8 C9 . . 1.402(9) no C9 C10 . . 1.413(8) no C22 C23 . . 1.83(4) no C22 C24 . . 1.49(4) no C22 C23 . . 1.47(3) no C22 C24 . . 1.86(4) no C23 C24 . . 1.76(4) no _cod_database_code 2010389