#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100268.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_1100268 _chemical_formula_sum 'C17 H31 Cl3 N P Ti' _[local]_cod_chemical_formula_sum_orig 'C17 H31 Cl3 N1 P1 Ti1' _chemical_formula_moiety ; C17 H31 Cl3 N1 P1 Ti1 ; _journal_year 2002 _journal_page_first 678 _journal_name_full 'Eur.J.Inorg.Chem.' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name "V.V.Kotov" "E.V.Avtomonov" "J.Sundermeyer" "K.Harms" "D.A.Lemenovskii" _chemical_name_systematic ; (\h^5^-1-(t-Butyl(N,N-diethylamino)phosphanyl)-2,3,4,5-tetramethyl-cyclopentad ienyl)-trichloro-titanium ; _cell_volume 2153.475 _exptl_crystal_colour 'dark red.' _exptl_crystal_density_diffrn 1.341 _exptl_crystal_description 'prism' _diffrn_ambient_temperature 203 _refine_ls_R_factor_gt 5.5 _refine_ls_wR_factor_gt 5.5 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,1/2-y,1/2+z 3 -x,-y,-z 4 -x,-1/2+y,-1/2-z _cell_length_a 9.3510(15) _cell_length_b 15.6371(19) _cell_length_c 14.7317(13) _cell_angle_alpha 90 _cell_angle_beta 91.387(11) _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 P 1.05 Ti 1.47 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Ti1 Ti 0.96364(11) 0.22990(7) 0.27955(7) Cl1 Cl 1.0786(2) 0.31011(13) 0.38354(12) Cl2 Cl 0.75189(19) 0.29577(12) 0.26750(12) Cl3 Cl 0.9032(2) 0.11168(10) 0.35435(11) P1 P 1.24230(16) 0.07152(9) 0.24328(9) N1 N 1.3287(5) 0.1030(3) 0.3398(3) C1 C 1.1408(6) 0.1644(3) 0.1957(3) C2 C 1.1627(6) 0.2543(3) 0.1885(3) C3 C 1.0436(6) 0.2898(4) 0.1421(3) C4 C 0.9474(6) 0.2232(4) 0.1183(4) C5 C 1.0055(6) 0.1459(4) 0.1515(4) C6 C 1.2929(6) 0.3048(4) 0.2169(4) H1 H 1.34860 0.31780 0.16400 H2 H 1.35070 0.27150 0.25960 H3 H 1.26360 0.35760 0.24560 C7 C 1.0232(7) 0.3827(4) 0.1193(4) H4 H 0.92760 0.39150 0.09400 H5 H 1.09310 0.39990 0.07520 H6 H 1.03580 0.41680 0.17390 H7? H 1.11010 0.41400 0.13480 H8? H 0.94460 0.40560 0.15350 H9? H 1.00190 0.38870 0.05480 C8 C 0.8132(6) 0.2322(4) 0.0609(4) H10 H 0.83680 0.22960 -0.00280 H11 H 0.76830 0.28670 0.07360 H12 H 0.74780 0.18610 0.07480 C9 C 0.9350(7) 0.0596(4) 0.1373(4) H13 H 0.95010 0.04030 0.07570 H14 H 0.83320 0.06450 0.14740 H15 H 0.97650 0.01860 0.17980 C10 C 1.3745(6) 0.0532(4) 0.1496(4) C11 C 1.4867(7) -0.0095(4) 0.1857(4) H16 H 1.54860 -0.02620 0.13700 H17 H 1.43960 -0.05970 0.20960 H18 H 1.54330 0.01760 0.23370 C12 C 1.2836(7) 0.0087(4) 0.0747(4) H19 H 1.34460 -0.00840 0.02560 H20 H 1.21090 0.04790 0.05170 H21 H 1.23800 -0.04150 0.09970 C13 C 1.4432(7) 0.1312(4) 0.1077(4) H22 H 1.50150 0.11350 0.05750 H23 H 1.50280 0.15980 0.15310 H24 H 1.36920 0.17000 0.08580 C14 C 1.4679(6) 0.1472(4) 0.3503(4) H25 H 1.49140 0.17400 0.29240 H26 H 1.54230 0.10480 0.36470 C15 C 1.4689(7) 0.2151(5) 0.4240(4) H27 H 1.55910 0.24570 0.42380 H28 H 1.45730 0.18810 0.48260 H29 H 1.39090 0.25490 0.41260 C16 C 1.2905(7) 0.0515(4) 0.4186(4) H30 H 1.18660 0.04330 0.41750 H31 H 1.31600 0.08350 0.47390 C17 C 1.3621(8) -0.0359(4) 0.4238(5) H32 H 1.33700 -0.06400 0.47990 H33 H 1.46510 -0.02890 0.42210 H34 H 1.32990 -0.07050 0.37260 _cod_database_code 1100268