#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202457.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_2202457 loop_ _publ_author_name ' Lee, Ting Wai ' ' Lau, Jasmine Po Kwan' ' Szeto, Lap ' _publ_section_title ; Diphenic acid-4, 4'-bipyridine (2/1) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o942 _journal_page_last o944 _journal_volume 59 _journal_year 2003 _chemical_formula_moiety 'C28 H20 O8, C10 H8 N2' _chemical_formula_sum 'C38 H28 N2 O8' _chemical_formula_weight 640.62 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.45(5) _cell_angle_beta 100.93(3) _cell_angle_gamma 98.42(5) _cell_formula_units_Z 1 _cell_length_a 6.498(2) _cell_length_b 8.002(7) _cell_length_c 16.208(6) _cell_measurement_temperature 298(2) _cell_volume 802.4(8) _diffrn_ambient_temperature 298(2) _exptl_crystal_density_diffrn 1.326 _[local]_cod_chemical_formula_sum_orig 'C38 H28 N2 O8 ' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 38 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2202457 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' 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 0.0720(10) 0.0580(10) 0.0710(10) 0.0196(9) -0.0139(9) 0.0136(9) O2 0.0920(10) 0.0410(10) 0.115(2) 0.0108(10) -0.0280(10) 0.0200(10) O3 0.0640(10) 0.0660(10) 0.0630(10) 0.0035(9) 0.0230(9) -0.0095(9) O4 0.0700(10) 0.0520(10) 0.0700(10) -0.0044(9) 0.0312(9) -0.0003(9) N1 0.074(2) 0.074(2) 0.0670(10) 0.0280(10) 0.0010(10) 0.0210(10) C1 0.0560(10) 0.0430(10) 0.0500(10) 0.0170(10) 0.0090(10) 0.0100(10) C2 0.0510(10) 0.0400(10) 0.0400(10) 0.0120(10) 0.0130(10) 0.0083(10) C3 0.064(2) 0.0450(10) 0.0540(10) 0.0080(10) 0.0060(10) 0.0090(10) C4 0.088(2) 0.0390(10) 0.064(2) 0.0060(10) 0.0100(10) 0.0080(10) C5 0.093(2) 0.0430(10) 0.068(2) 0.0230(10) 0.012(2) 0.0200(10) C6 0.067(2) 0.0520(10) 0.0520(10) 0.0220(10) 0.0050(10) 0.0140(10) C7 0.0500(10) 0.0410(10) 0.0410(10) 0.0120(10) 0.0140(10) 0.0094(10) C8 0.0460(10) 0.0470(10) 0.0450(10) 0.0130(10) 0.0080(10) 0.0180(10) C9 0.054(2) 0.066(2) 0.0570(10) 0.0120(10) 0.0180(10) 0.0160(10) C10 0.053(2) 0.077(2) 0.073(2) 0.0000(10) 0.0140(10) 0.030(2) C11 0.059(2) 0.059(2) 0.070(2) -0.0070(10) 0.0020(10) 0.0160(10) C12 0.057(2) 0.0490(10) 0.0560(10) 0.0050(10) 0.0050(10) 0.0080(10) C13 0.0440(10) 0.0440(10) 0.0420(10) 0.0100(10) 0.0040(10) 0.0094(10) C14 0.0470(10) 0.0450(10) 0.0410(10) 0.0100(10) 0.0040(10) 0.0050(10) C15 0.088(2) 0.107(2) 0.074(2) 0.037(2) 0.020(2) 0.050(2) C16 0.075(2) 0.105(2) 0.081(2) 0.044(2) 0.029(2) 0.047(2) C17 0.0530(10) 0.064(2) 0.0440(10) 0.0150(10) 0.0020(10) 0.0130(10) C18 0.110(2) 0.093(2) 0.074(2) 0.054(2) 0.044(2) 0.036(2) C19 0.106(2) 0.089(2) 0.084(2) 0.051(2) 0.035(2) 0.025(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 1.1226(3) 0.6029(2) 0.36520(10) 0.0703(6) Uani ? ? O2 0.8605(3) 0.4039(2) 0.28360(10) 0.0895(7) Uani ? ? O3 0.8094(3) 0.3251(2) -0.00250(10) 0.0666(6) Uani ? ? O4 0.8892(3) 0.5837(2) 0.08160(10) 0.0651(6) Uani ? ? N1 0.7048(4) 0.6498(3) 0.57330(10) 0.0713(8) Uani ? ? C1 0.9452(4) 0.5522(3) 0.30540(10) 0.0495(7) Uani ? ? C2 0.8630(3) 0.6970(3) 0.27110(10) 0.0431(6) Uani ? ? C3 0.9730(4) 0.8641(3) 0.30420(10) 0.0557(7) Uani ? ? C4 0.8981(4) 1.0036(3) 0.2778(2) 0.0650(8) Uani ? ? C5 0.7092(5) 0.9766(3) 0.2186(2) 0.0663(9) Uani ? ? C6 0.5989(4) 0.8119(3) 0.18440(10) 0.0566(7) Uani ? ? C7 0.6748(3) 0.6686(3) 0.20780(10) 0.0430(6) Uani ? ? C8 0.5456(3) 0.4946(3) 0.16490(10) 0.0449(6) Uani ? ? C9 0.3618(4) 0.4401(3) 0.19230(10) 0.0579(8) Uani ? ? C10 0.2305(4) 0.2831(4) 0.1550(2) 0.0671(9) Uani ? ? C11 0.2781(4) 0.1768(3) 0.0886(2) 0.0658(8) Uani ? ? C12 0.4556(4) 0.2291(3) 0.05860(10) 0.0558(7) Uani ? ? C13 0.5910(3) 0.3871(3) 0.09530(10) 0.0439(6) Uani ? ? C14 0.7746(3) 0.4365(3) 0.05640(10) 0.0455(7) Uani ? ? C15 0.5568(5) 0.7174(4) 0.6042(2) 0.0830(10) Uani ? ? C16 0.4722(4) 0.8523(4) 0.5777(2) 0.0790(10) Uani ? ? C17 0.5414(4) 0.9248(3) 0.51460(10) 0.0539(7) Uani ? ? C18 0.6927(5) 0.8521(4) 0.4809(2) 0.0830(10) Uani ? ? C19 0.7694(5) 0.7169(4) 0.5118(2) 0.0860(10) Uani ? ? H1 1.177(5) 0.499(4) 0.388(2) 0.130(10) Uani ? ? H2 0.973(6) 0.369(4) -0.038(2) 0.160(10) Uani ? ? H3 1.1026 0.8829 0.3459 0.0669 Uani ? ? H4 0.9764 1.1171 0.3005 0.0780 Uani ? ? H5 0.6544 1.0721 0.2011 0.0795 Uani ? ? H6 0.4678 0.7955 0.1438 0.0679 Uani ? ? H7 0.3253 0.5124 0.2379 0.0695 Uani ? ? H8 0.1065 0.2486 0.1755 0.0806 Uani ? ? H9 0.1890 0.0682 0.0637 0.0789 Uani ? ? H10 0.4872 0.1564 0.0118 0.0669 Uani ? ? H11 0.5043 0.6699 0.6479 0.1002 Uani ? ? H12 0.3655 0.8955 0.6032 0.0953 Uani ? ? H13 0.7454 0.8947 0.4361 0.0995 Uani ? ? H14 0.8749 0.6697 0.4872 0.1037 Uani ? ? 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 O1 C1 ? ? 1.321(3) yes O1 H1 ? ? 1.04(3) no O2 C1 ? ? 1.197(3) yes O3 C14 ? ? 1.272(2) yes O3 H2 ? ? 1.33(4) no O4 C14 ? ? 1.256(2) yes N1 C15 ? ? 1.309(3) yes N1 C19 ? ? 1.313(3) yes C1 C2 ? ? 1.489(3) yes C2 C3 ? ? 1.388(3) no C2 C7 ? ? 1.402(3) no C3 C4 ? ? 1.379(3) no C3 H3 ? ? 0.95 no C4 C5 ? ? 1.372(3) no C4 H4 ? ? 0.95 no C5 C6 ? ? 1.375(3) no C5 H5 ? ? 0.95 no C6 C7 ? ? 1.393(3) no C6 H6 ? ? 0.95 no C7 C8 ? ? 1.498(3) yes C8 C9 ? ? 1.389(3) no C8 C13 ? ? 1.408(3) no C9 C10 ? ? 1.383(3) no C9 H7 ? ? 0.95 no C10 C11 ? ? 1.370(4) no C10 H8 ? ? 0.95 no C11 C12 ? ? 1.372(3) no C11 H9 ? ? 0.95 no C12 C13 ? ? 1.399(3) no C12 H10 ? ? 0.95 no C13 C14 ? ? 1.486(3) yes C15 C16 ? ? 1.375(4) yes C15 H11 ? ? 0.95 no C16 C17 ? ? 1.370(3) yes C16 H12 ? ? 0.95 no C17 C17 ? 2_676 1.497(4) yes C17 C18 ? ? 1.368(3) yes C18 C19 ? ? 1.382(4) yes C18 H13 ? ? 0.95 no C19 H14 ? ? 0.95 no