#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/7/7051311.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_7051311 _journal_name_full 'New Journal of Chemistry' _journal_year 2000 _cell_length_a 9.2840(6) _cell_angle_alpha 90 _cell_length_b 19.097(2) _cell_angle_beta 99.091(4) _cell_length_c 12.7810(7) _cell_angle_gamma 90 _cell_volume 2237.6 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x+1/2,y+1/2,-z+1/2' 'x+1/2,-y+1/2,z+1/2' _chemical_formula_sum 'C16 H32 Cl F3 N4 O3 S Ti' _[local]_cod_chemical_formula_sum_orig 'C16 H32 Cl1 F3 N4 O3 S1 Ti1' _chemical_formula_moiety 'C16 H32 Cl1 F3 N4 O3 S1 Ti1' _chemical_formula_weight 500.86 _cell_measurement_temperature 170 _cell_formula_units_Z 4.00 _exptl_crystal_density_diffrn 1.49 _diffrn_ambient_temperature 170 _refine_ls_R_factor_obs 0.0526 _refine_ls_wR_factor_obs 0.0359 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Ti1 0.64184(5) 0.26458(3) 0.67237(4) 0.0225 1.0000 Uani N1 0.5039(3) 0.2053(1) 0.6503(2) 0.0289 1.0000 Uani N3 0.8378(3) 0.1913(1) 0.6904(2) 0.0262 1.0000 Uani N6 0.6548(3) 0.2315(1) 0.8433(2) 0.0250 1.0000 Uani N9 0.8308(3) 0.3402(1) 0.7689(2) 0.0250 1.0000 Uani C1 0.9589(3) 0.3118(2) 0.7254(3) 0.0282 1.0000 Uani C2 0.9736(3) 0.2328(2) 0.7338(3) 0.0289 1.0000 Uani C4 0.8050(3) 0.1393(2) 0.7705(2) 0.0268 1.0000 Uani C5 0.7645(3) 0.1734(2) 0.8689(2) 0.0253 1.0000 Uani C7 0.7020(3) 0.2936(2) 0.9111(2) 0.0278 1.0000 Uani C8 0.8424(3) 0.3249(2) 0.8850(2) 0.0278 1.0000 Uani C31 0.8625(3) 0.1532(2) 0.5900(2) 0.0275 1.0000 Uani C32 0.7284(4) 0.1174(2) 0.5313(3) 0.0360 1.0000 Uani C33 0.9876(4) 0.0993(2) 0.6083(3) 0.0386 1.0000 Uani C61 0.5096(3) 0.2090(2) 0.8696(3) 0.0292 1.0000 Uani C62 0.4414(3) 0.1462(2) 0.8060(3) 0.0318 1.0000 Uani C63 0.3963(3) 0.1629(2) 0.6883(3) 0.0317 1.0000 Uani C91 0.8223(3) 0.4188(2) 0.7549(3) 0.0296 1.0000 Uani C92 0.9584(4) 0.4578(2) 0.8098(3) 0.0380 1.0000 Uani C93 0.7880(4) 0.4431(2) 0.6408(3) 0.0391 1.0000 Uani C100 0.3564(4) 0.4526(2) 0.6221(3) 0.0398 1.0000 Uani S1 0.36238(8) 0.36951(4) 0.69385(6) 0.0284 1.0000 Uani O1 0.5171(2) 0.3507(1) 0.6990(2) 0.0288 1.0000 Uani O2 0.3284(3) 0.3872(2) 0.7952(2) 0.0509 1.0000 Uani O3 0.2621(2) 0.3260(1) 0.6276(2) 0.0367 1.0000 Uani F1 0.4413(3) 0.5004(1) 0.6756(2) 0.0675 1.0000 Uani F2 0.4007(2) 0.4450(1) 0.5294(2) 0.0486 1.0000 Uani F3 0.2207(3) 0.4767(1) 0.6048(3) 0.0740 1.0000 Uani Cl1 0.68151(8) 0.29780(4) 0.49958(6) 0.0324 1.0000 Uani H11 1.0460(3) 0.3331(2) 0.7624(3) 0.0315 1.0000 Uiso H12 0.9481(3) 0.3236(2) 0.6516(3) 0.0315 1.0000 Uiso H21 0.9984(3) 0.2219(2) 0.8078(3) 0.0361 1.0000 Uiso H22 1.0510(3) 0.2179(2) 0.6973(3) 0.0361 1.0000 Uiso H41 0.8892(3) 0.1102(2) 0.7904(2) 0.0312 1.0000 Uiso H42 0.7243(3) 0.1110(2) 0.7389(2) 0.0312 1.0000 Uiso H51 0.8513(3) 0.1929(2) 0.9091(2) 0.0312 1.0000 Uiso H52 0.7247(3) 0.1388(2) 0.9106(2) 0.0312 1.0000 Uiso H71 0.7161(3) 0.2795(2) 0.9841(2) 0.0367 1.0000 Uiso H72 0.6266(3) 0.3284(2) 0.8991(2) 0.0367 1.0000 Uiso H81 0.8629(3) 0.3677(2) 0.9239(2) 0.0362 1.0000 Uiso H82 0.9205(3) 0.2923(2) 0.9052(2) 0.0362 1.0000 Uiso H311 0.8910(3) 0.1909(2) 0.5479(2) 0.0340 1.0000 Uiso H321 0.7515(4) 0.0948(2) 0.4689(3) 0.0468 1.0000 Uiso H322 0.6958(4) 0.0831(2) 0.5772(3) 0.0468 1.0000 Uiso H323 0.6526(4) 0.1513(2) 0.5114(3) 0.0468 1.0000 Uiso H331 0.9984(4) 0.0780(2) 0.5420(3) 0.0434 1.0000 Uiso H332 1.0773(4) 0.1217(2) 0.6380(3) 0.0434 1.0000 Uiso H333 0.9639(4) 0.0640(2) 0.6563(3) 0.0434 1.0000 Uiso H611 0.5224(3) 0.1978(2) 0.9437(3) 0.0394 1.0000 Uiso H612 0.4433(3) 0.2476(2) 0.8553(3) 0.0394 1.0000 Uiso H621 0.3562(3) 0.1314(2) 0.8339(3) 0.0379 1.0000 Uiso H622 0.5117(3) 0.1090(2) 0.8132(3) 0.0379 1.0000 Uiso H631 0.3049(3) 0.1874(2) 0.6783(3) 0.0379 1.0000 Uiso H632 0.3861(3) 0.1202(2) 0.6481(3) 0.0379 1.0000 Uiso H911 0.7387(3) 0.4296(2) 0.7875(3) 0.0355 1.0000 Uiso H921 0.9459(4) 0.5073(2) 0.7991(3) 0.0487 1.0000 Uiso H922 0.9738(4) 0.4478(2) 0.8843(3) 0.0487 1.0000 Uiso H923 1.0412(4) 0.4423(2) 0.7796(3) 0.0487 1.0000 Uiso H931 0.7832(4) 0.4933(2) 0.6388(3) 0.0545 1.0000 Uiso H932 0.8642(4) 0.4275(2) 0.6035(3) 0.0545 1.0000 Uiso H933 0.6965(4) 0.4240(2) 0.6077(3) 0.0545 1.0000 Uiso loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ti1 0.0174(2) 0.0317(3) 0.0183(3) 0.0029(2) 0.0030(2) 0.0007(2) N1 0.022(1) 0.037(2) 0.027(2) 0.001(1) 0.004(1) 0.002(1) N3 0.022(1) 0.034(2) 0.022(1) 0.003(1) 0.003(1) 0.003(1) N6 0.022(1) 0.033(1) 0.021(1) 0.003(1) 0.006(1) 0.000(1) N9 0.019(1) 0.030(1) 0.026(1) 0.003(1) 0.004(1) 0.001(1) C1 0.014(1) 0.037(2) 0.034(2) 0.002(1) 0.005(1) -0.000(1) C2 0.017(1) 0.038(2) 0.031(2) -0.002(1) 0.003(1) -0.001(1) C4 0.024(1) 0.032(2) 0.025(2) 0.005(1) 0.004(1) 0.006(1) C5 0.028(1) 0.028(2) 0.020(2) 0.004(1) 0.002(1) 0.002(1) C7 0.030(2) 0.036(2) 0.018(2) -0.001(1) 0.004(1) 0.001(1) C8 0.027(2) 0.030(2) 0.026(2) -0.001(1) 0.004(1) -0.004(1) C31 0.025(1) 0.035(2) 0.024(2) -0.003(1) 0.007(1) 0.003(1) C32 0.035(2) 0.044(2) 0.031(2) -0.008(1) 0.008(2) -0.001(1) C33 0.032(2) 0.044(2) 0.041(2) -0.007(2) 0.009(2) 0.005(1) C61 0.027(2) 0.040(2) 0.023(2) 0.001(1) 0.011(1) -0.003(1) C62 0.028(2) 0.033(2) 0.037(2) 0.003(1) 0.014(2) -0.004(1) C63 0.025(1) 0.034(2) 0.038(2) -0.000(1) 0.006(1) -0.006(1) C91 0.026(2) 0.033(2) 0.031(2) 0.002(1) 0.005(1) 0.000(1) C92 0.034(2) 0.030(2) 0.048(2) 0.001(2) 0.000(2) -0.002(1) C93 0.039(2) 0.034(2) 0.042(2) 0.008(2) 0.003(2) 0.001(2) C100 0.038(2) 0.037(2) 0.042(2) -0.005(2) -0.001(2) 0.006(2) S1 0.0237(4) 0.0371(5) 0.0253(4) 0.0014(3) 0.0063(3) 0.0044(3) O1 0.020(1) 0.039(1) 0.028(1) 0.0023(9) 0.0034(9) 0.0020(9) O2 0.044(1) 0.085(2) 0.027(1) -0.002(1) 0.013(1) 0.015(1) O3 0.022(1) 0.042(1) 0.046(2) 0.001(1) 0.005(1) -0.003(1) F1 0.090(2) 0.039(1) 0.068(2) -0.010(1) -0.003(2) -0.013(1) F2 0.054(1) 0.053(1) 0.037(1) 0.012(1) 0.003(1) -0.010(1) F3 0.051(1) 0.067(2) 0.103(2) 0.026(2) 0.010(1) 0.028(1) Cl1 0.0296(4) 0.0470(5) 0.0209(4) 0.0061(3) 0.0053(3) -0.0023(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ti1 . N1 . 1.699(3) yes Ti1 . N3 . 2.278(2) yes Ti1 . N6 . 2.259(3) yes Ti1 . N9 . 2.449(3) yes Ti1 . O1 . 2.070(2) yes Ti1 . Cl1 . 2.3817(9) yes N1 . C63 . 1.430(4) yes N3 . C2 . 1.519(4) yes N3 . C4 . 1.492(4) yes N3 . C31 . 1.523(4) yes N6 . C5 . 1.506(4) yes N6 . C7 . 1.493(4) yes N6 . C61 . 1.502(3) yes N9 . C1 . 1.492(3) yes N9 . C8 . 1.499(4) yes N9 . C91 . 1.514(4) yes C1 . C2 . 1.517(5) yes C4 . C5 . 1.515(4) yes C7 . C8 . 1.518(4) yes C31 . C32 . 1.512(4) yes C31 . C33 . 1.542(4) yes C61 . C62 . 1.528(5) yes C62 . C63 . 1.530(5) yes C91 . C92 . 1.537(5) yes C91 . C93 . 1.515(5) yes C100 . S1 . 1.830(4) yes C100 . F1 . 1.323(4) yes C100 . F2 . 1.322(4) yes C100 . F3 . 1.326(4) yes S1 . O1 . 1.472(2) yes S1 . O2 . 1.421(2) yes S1 . O3 . 1.422(2) yes _cod_database_code 7051311