#------------------------------------------------------------------------------ #$Date: 2012-02-24 19:13:23 +0200 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/02/54/4025408.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_4025408 loop_ _publ_author_name 'Jind\1.96u(I) _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _oxford_refine_ls_scale 0.8493(18) _[local]_cod_data_source_file jo1000912_si_008.cif _[local]_cod_data_source_block CRYSTALS_cif _[local]_cod_cif_authors_sg_H-M 'P 41 ' _[local]_cod_chemical_formula_sum_orig 'C6 H8 F1 N1 O2' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 4025408 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x,z+1/4 -x,-y,z+1/2 y,-x,z+3/4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens F1 F 0.90242(15) -0.00218(17) 0.51606(11) 0.0265 1.0000 Uani . . . . . . O1 O 0.4739(2) -0.0076(2) 0.67657(12) 0.0240 1.0000 Uani . . . . . . O2 O 0.36777(19) 0.2369(2) 0.57596(11) 0.0247 1.0000 Uani . . . . . . N1 N 0.4842(3) -0.0298(3) 0.43640(13) 0.0233 1.0000 Uani . . . . . . C1 C 0.3337(3) 0.0319(3) 0.60120(14) 0.0230 1.0000 Uani . . . . . . C2 C 0.3720(3) -0.1138(3) 0.51837(16) 0.0236 1.0000 Uani . . . . . . C3 C 0.5859(3) -0.1753(3) 0.50133(15) 0.0215 1.0000 Uani . . . . . . C4 C 0.7409(3) -0.0898(3) 0.56839(14) 0.0201 1.0000 Uani . . . . . . C5 C 0.6568(3) 0.0732(3) 0.63539(15) 0.0195 1.0000 Uani . . . . . . C6 C 0.5834(3) 0.2676(3) 0.58751(15) 0.0230 1.0000 Uani . . . . . . H11 H 0.202(4) 0.015(3) 0.6258(17) 0.023(6) 1.0000 Uiso . . . . . . H21 H 0.265(4) -0.214(4) 0.5064(18) 0.034(7) 1.0000 Uiso . . . . . . H31 H 0.612(3) -0.310(4) 0.477(2) 0.027(6) 1.0000 Uiso . . . . . . H41 H 0.794(4) -0.202(4) 0.6102(18) 0.028(6) 1.0000 Uiso . . . . . . H51 H 0.753(3) 0.107(3) 0.6864(16) 0.019(5) 1.0000 Uiso . . . . . . H61 H 0.612(4) 0.377(4) 0.635(2) 0.035(6) 1.0000 Uiso . . . . . . H62 H 0.651(4) 0.288(3) 0.5237(18) 0.027(6) 1.0000 Uiso . . . . . . H1 H 0.440(4) -0.097(4) 0.386(2) 0.037(7) 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 F1 0.0171(5) 0.0326(5) 0.0298(6) 0.0000(5) 0.0044(4) -0.0023(4) O1 0.0216(6) 0.0329(7) 0.0176(5) 0.0029(5) 0.0019(5) -0.0016(5) O2 0.0220(6) 0.0271(7) 0.0249(7) -0.0035(5) -0.0019(5) 0.0061(5) N1 0.0241(8) 0.0296(8) 0.0164(8) -0.0028(6) -0.0025(6) 0.0022(6) C1 0.0171(8) 0.0302(9) 0.0217(9) -0.0018(8) 0.0006(7) 0.0000(7) C2 0.0204(8) 0.0252(9) 0.0252(9) -0.0029(8) -0.0019(7) -0.0037(7) C3 0.0204(8) 0.0194(8) 0.0248(9) -0.0030(7) -0.0002(7) 0.0007(6) C4 0.0165(8) 0.0216(8) 0.0222(8) 0.0019(7) 0.0007(6) 0.0003(6) C5 0.0160(8) 0.0247(8) 0.0180(7) -0.0002(7) -0.0002(7) -0.0020(7) C6 0.0220(9) 0.0215(9) 0.0254(9) -0.0019(8) -0.0012(7) -0.0005(7) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C1 . O1 . C5 . 100.40(14) yes C1 . O2 . C6 . 105.19(12) yes C2 . N1 . C3 . 60.47(12) yes C2 . N1 . H1 . 105.3(18) no C3 . N1 . H1 . 108.2(17) no O1 . C1 . O2 . 104.83(14) yes O1 . C1 . C2 . 109.77(15) yes O2 . C1 . C2 . 112.75(15) yes O1 . C1 . H11 . 107.8(14) no O2 . C1 . H11 . 110.7(14) no C2 . C1 . H11 . 110.7(13) no C1 . C2 . N1 . 115.87(15) yes C1 . C2 . C3 . 116.76(15) yes N1 . C2 . C3 . 60.07(12) yes C1 . C2 . H21 . 115.7(15) no N1 . C2 . H21 . 118.8(15) no C3 . C2 . H21 . 118.2(14) no C2 . C3 . N1 . 59.46(12) yes C2 . C3 . C4 . 116.42(16) yes N1 . C3 . C4 . 116.65(15) yes C2 . C3 . H31 . 118.5(14) no N1 . C3 . H31 . 117.6(16) no C4 . C3 . H31 . 116.2(14) no C3 . C4 . F1 . 110.15(15) yes C3 . C4 . C5 . 113.58(14) yes F1 . C4 . C5 . 107.59(14) yes C3 . C4 . H41 . 108.9(14) no F1 . C4 . H41 . 109.9(14) no C5 . C4 . H41 . 106.6(14) no C4 . C5 . O1 . 106.76(14) yes C4 . C5 . C6 . 115.95(16) yes O1 . C5 . C6 . 102.75(14) yes C4 . C5 . H51 . 111.7(12) no O1 . C5 . H51 . 109.5(13) no C6 . C5 . H51 . 109.6(12) no C5 . C6 . O2 . 104.09(14) yes C5 . C6 . H61 . 104.9(15) no O2 . C6 . H61 . 111.2(15) no C5 . C6 . H62 . 111.4(13) no O2 . C6 . H62 . 110.7(13) no H61 . C6 . H62 . 114.0(19) no 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 F1 . C4 . 1.416(2) yes O1 . C1 . 1.425(2) yes O1 . C5 . 1.439(2) yes O2 . C1 . 1.415(2) yes O2 . C6 . 1.446(2) yes N1 . C2 . 1.472(2) yes N1 . C3 . 1.482(2) yes N1 . H1 . 0.88(3) no C1 . C2 . 1.526(3) yes C1 . H11 . 0.94(2) no C2 . C3 . 1.487(2) yes C2 . H21 . 0.98(2) no C3 . C4 . 1.498(2) yes C3 . H31 . 0.96(2) no C4 . C5 . 1.530(3) yes C4 . H41 . 1.00(2) no C5 . C6 . 1.525(2) yes C5 . H51 . 0.98(2) no C6 . H61 . 1.00(3) no C6 . H62 . 1.01(3) no