#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/31/2013147.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_2013147 loop_ _publ_author_name 'Odaba\;so\2\s(I) _[local]_cod_data_source_file fr1405.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M Pbca _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2013147 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 0.62593(6) 0.44911(7) 0.43041(5) 0.0395(2) Uani d . 1 . . O O2 0.59058(6) 0.62265(7) 0.37343(6) 0.0434(2) Uani d . 1 . . O N1 0.79645(8) 0.54400(8) 0.51018(6) 0.0339(2) Uani d . 1 . . N N2 0.77734(9) 0.72376(9) 0.44664(7) 0.0454(3) Uani d . 1 . . N C1 0.83142(9) 0.65460(9) 0.50104(7) 0.0347(3) Uani d . 1 . . C C2 0.92242(10) 0.69101(11) 0.54985(8) 0.0403(3) Uani d . 1 . . C C3 0.97307(11) 0.61424(12) 0.60330(8) 0.0470(3) Uani d . 1 . . C C4 0.93678(11) 0.49911(12) 0.60993(9) 0.0469(3) Uani d . 1 . . C C5 0.84824(10) 0.46769(11) 0.56311(8) 0.0404(3) Uani d . 1 . . C C6 0.56793(9) 0.51828(9) 0.38525(7) 0.0318(3) Uani d . 1 . . C C7 0.46694(8) 0.47050(9) 0.34263(7) 0.0314(3) Uani d . 1 . . C C8 0.39861(9) 0.54416(11) 0.29612(7) 0.0383(3) Uani d . 1 . . C C9 0.30646(10) 0.50147(12) 0.25465(8) 0.0452(3) Uani d . 1 . . C C10 0.28187(11) 0.38443(12) 0.25919(8) 0.0468(3) Uani d . 1 . . C C11 0.34884(11) 0.31044(12) 0.30488(8) 0.0485(3) Uani d . 1 . . C C12 0.44105(10) 0.35311(11) 0.34684(8) 0.0414(3) Uani d . 1 . . C H2 0.9492(10) 0.7692(12) 0.5447(8) 0.051(4) Uiso d . 1 . . H H3 1.0352(12) 0.6391(12) 0.6366(9) 0.056(4) Uiso d . 1 . . H H4 0.9739(12) 0.4426(12) 0.6463(9) 0.058(4) Uiso d . 1 . . H H5 0.8176(9) 0.3896(11) 0.5635(7) 0.041(3) Uiso d . 1 . . H H8 0.4200(10) 0.6262(11) 0.2927(8) 0.048(3) Uiso d . 1 . . H H9 0.2577(11) 0.5554(11) 0.2221(8) 0.050(3) Uiso d . 1 . . H H10 0.2168(11) 0.3553(11) 0.2308(9) 0.055(4) Uiso d . 1 . . H H11 0.3348(11) 0.2293(12) 0.3066(9) 0.065(4) Uiso d . 1 . . H H12 0.4882(10) 0.3020(11) 0.3794(8) 0.043(3) Uiso d . 1 . . H H13 0.7320(11) 0.5165(11) 0.4779(8) 0.050(4) Uiso d . 1 . . H H14 0.7146(12) 0.6967(12) 0.4178(9) 0.060(4) Uiso d . 1 . . H H15 0.8064(12) 0.7968(14) 0.4374(9) 0.066(5) Uiso d . 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0373(4) 0.0321(4) 0.0490(5) 0.0018(3) -0.0114(4) 0.0017(4) O2 0.0378(5) 0.0297(4) 0.0626(6) -0.0010(3) -0.0045(4) 0.0037(4) N1 0.0334(5) 0.0324(5) 0.0358(6) -0.0051(4) -0.0031(4) -0.0019(4) N2 0.0464(6) 0.0316(6) 0.0582(7) -0.0067(5) -0.0083(5) 0.0045(5) C1 0.0351(6) 0.0332(6) 0.0358(6) -0.0033(5) 0.0054(5) -0.0055(5) C2 0.0388(6) 0.0419(7) 0.0402(7) -0.0097(5) 0.0032(6) -0.0086(6) C3 0.0389(7) 0.0624(9) 0.0396(7) -0.0080(6) -0.0046(6) -0.0111(6) C4 0.0473(7) 0.0530(8) 0.0406(7) 0.0000(6) -0.0086(6) 0.0005(6) C5 0.0454(7) 0.0383(7) 0.0375(7) -0.0021(6) -0.0022(6) 0.0012(5) C6 0.0291(6) 0.0324(6) 0.0339(6) 0.0031(5) 0.0044(5) -0.0021(5) C7 0.0292(5) 0.0365(6) 0.0285(6) 0.0012(5) 0.0032(5) -0.0009(5) C8 0.0379(6) 0.0413(7) 0.0356(7) 0.0065(5) 0.0011(5) -0.0010(5) C9 0.0393(7) 0.0575(9) 0.0387(7) 0.0100(6) -0.0074(6) -0.0041(6) C10 0.0381(7) 0.0660(9) 0.0364(7) -0.0064(6) -0.0057(6) -0.0060(6) C11 0.0538(8) 0.0486(8) 0.0430(8) -0.0147(6) -0.0071(6) 0.0021(6) C12 0.0442(7) 0.0407(7) 0.0391(7) -0.0046(6) -0.0080(6) 0.0046(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C6 . 1.2740(13) yes O2 C6 . 1.2466(13) yes N1 C1 . 1.3505(14) yes N1 C5 . 1.3570(15) yes N1 H13 . 0.985(14) yes N2 C1 . 1.3332(15) yes N2 H14 . 0.940(15) yes N2 H15 . 0.924(16) yes C1 C2 . 1.4071(16) ? C2 C3 . 1.3589(19) ? C2 H2 . 0.961(14) ? C3 C4 . 1.4014(19) ? C3 H3 . 0.961(14) ? C4 C5 . 1.3505(18) ? C4 H4 . 0.973(15) ? C5 H5 . 0.974(12) ? C6 C7 . 1.5027(15) ? C7 C12 . 1.3896(16) ? C7 C8 . 1.3902(15) ? C8 C9 . 1.3853(17) ? C8 H8 . 0.982(12) ? C9 C10 . 1.3824(19) ? C9 H9 . 0.997(13) ? C10 C11 . 1.3761(19) ? C10 H10 . 0.968(13) ? C11 C12 . 1.3893(18) ? C11 H11 . 0.950(13) ? C12 H12 . 0.964(13) ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C1 N1 C5 121.74(10) yes C1 N1 H13 120.2(8) yes C5 N1 H13 118.0(8) yes C1 N2 H14 120.3(9) yes C1 N2 H15 116.8(9) yes H14 N2 H15 122.9(12) yes N2 C1 N1 118.19(10) ? N2 C1 C2 123.47(11) ? N1 C1 C2 118.34(11) ? C3 C2 C1 119.45(12) ? C3 C2 H2 120.3(8) ? C1 C2 H2 120.2(8) ? C2 C3 C4 121.04(12) ? C2 C3 H3 119.4(8) ? C4 C3 H3 119.5(8) ? C5 C4 C3 117.87(13) ? C5 C4 H4 120.3(8) ? C3 C4 H4 121.8(8) ? C4 C5 N1 121.52(12) ? C4 C5 H5 123.5(7) ? N1 C5 H5 115.0(7) ? O2 C6 O1 124.02(10) yes O2 C6 C7 118.09(10) yes O1 C6 C7 117.88(10) yes C12 C7 C8 118.76(10) ? C12 C7 C6 121.49(10) ? C8 C7 C6 119.74(10) ? C9 C8 C7 120.70(12) ? C9 C8 H8 122.2(7) ? C7 C8 H8 117.0(7) ? C10 C9 C8 119.92(12) ? C10 C9 H9 120.2(7) ? C8 C9 H9 119.9(7) ? C11 C10 C9 120.03(12) ? C11 C10 H10 120.4(8) ? C9 C10 H10 119.6(8) ? C10 C11 C12 120.17(13) ? C10 C11 H11 121.1(9) ? C12 C11 H11 118.7(9) ? C11 C12 C7 120.43(12) ? C11 C12 H12 120.7(7) ? C7 C12 H12 118.8(7) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H13 O1 . 0.985(14) 1.678(14) 2.6552(12) 170.9(12) N2 H14 O2 . 0.940(15) 1.868(16) 2.7996(14) 170.6(13) N2 H15 O1 7_765 0.924(16) 1.942(16) 2.8619(14) 173.9(13) loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C5 N1 C1 N2 178.83(11) C5 N1 C1 C2 -1.63(16) N2 C1 C2 C3 -179.53(12) N1 C1 C2 C3 0.96(16) C1 C2 C3 C4 0.64(19) C2 C3 C4 C5 -1.6(2) C3 C4 C5 N1 0.95(19) C1 N1 C5 C4 0.67(18) O2 C6 C7 C12 174.66(10) O1 C6 C7 C12 -4.48(16) O2 C6 C7 C8 -3.84(16) O1 C6 C7 C8 177.02(10) C12 C7 C8 C9 -0.05(17) C6 C7 C8 C9 178.49(10) C7 C8 C9 C10 -0.12(18) C8 C9 C10 C11 0.02(19) C9 C10 C11 C12 0.3(2) C10 C11 C12 C7 -0.4(2) C8 C7 C12 C11 0.33(17) C6 C7 C12 C11 -178.19(11) _cod_database_fobs_code 2013147