#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200096.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_2200096 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o145 _journal_page_last o146 _publ_section_title ; 4,7-Phenanthroline ; loop_ _publ_author_name 'Bond, Andrew D.' 'Shan, Ning' 'Jones, William' _chemical_name_common 4,7-phenanthroline _chemical_formula_moiety 'C12 H8 N2' _chemical_formula_sum 'C12 H8 N2' _chemical_formula_iupac 'C12 H8 N2' _chemical_formula_weight 180.20 _chemical_melting_point '445-447' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 19.141(4) _cell_length_b 3.8417(4) _cell_length_c 11.564(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 850.4(3) _cell_formula_units_Z 4 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.408 _diffrn_ambient_temperature 180(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 C1 .6207(3) .1033(11) .5044(4) .0310(11) Uani d . 1 . . C H1 .6586 .0434 .5535 .037 Uiso calc R 1 . . H C2 .5535(3) .0311(12) .5378(5) .0375(13) Uani d . 1 . . C H2 .5440 -.0760 .6102 .045 Uiso calc R 1 . . H C3 .4995(3) .1194(12) .4625(5) .0387(13) Uani d . 1 . . C H3 .4531 .0682 .4860 .046 Uiso calc R 1 . . H N4 .5083(2) .2693(10) .3606(4) .0373(11) Uani d . 1 . . N C5 .5853(3) .5139(12) .2191(4) .0350(13) Uani d . 1 . . C H5 .5459 .5658 .1724 .042 Uiso calc R 1 . . H C6 .6492(3) .5988(12) .1814(4) .0329(12) Uani d . 1 . . C H6 .6543 .7110 .1086 .039 Uiso calc R 1 . . H N7 .7727(2) .6174(10) .2027(4) .0390(12) Uani d . 1 . . N C8 .8289(3) .5474(13) .2656(5) .0390(14) Uani d . 1 . . C H8 .8732 .6078 .2346 .047 Uiso calc R 1 . . H C9 .8271(3) .3908(11) .3745(5) .0382(13) Uani d . 1 . . C H9 .8692 .3517 .4162 .046 Uiso calc R 1 . . H C10 .7644(2) .2944(11) .4206(4) .0312(11) Uani d . 1 . . C H10 .7622 .1868 .4945 .037 Uiso calc R 1 . . H C11 .7030(3) .3573(11) .3568(4) .0298(11) Uani d . 1 . . C C12 .6336(2) .2649(12) .3981(4) .0268(11) Uani d . 1 . . C C13 .5751(2) .3463(11) .3286(4) .0307(12) Uani d . 1 . . C C14 .7098(3) .5227(12) .2492(4) .0316(12) Uani d . 1 . . C 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 C1 .035(3) .030(3) .028(3) .003(2) -.005(2) -.002(2) C2 .038(3) .035(3) .040(3) .005(2) .006(3) -.004(2) C3 .033(3) .035(3) .048(3) -.006(2) .007(3) -.006(2) N4 .032(3) .038(2) .041(2) .0010(18) .000(2) -.006(2) C5 .040(3) .035(3) .030(3) .004(2) -.011(3) -.005(2) C6 .046(3) .029(3) .024(3) .003(2) -.003(2) .000(2) N7 .044(3) .038(2) .035(3) -.0064(18) .009(2) -.0063(19) C8 .030(3) .043(3) .044(3) -.003(2) .006(3) -.007(2) C9 .035(3) .040(3) .039(3) .002(2) -.009(3) -.006(3) C10 .030(3) .033(2) .031(3) .002(2) -.002(2) -.001(2) C11 .033(3) .024(2) .032(3) .0033(19) .002(2) -.005(2) C12 .032(3) .021(2) .027(2) .0007(18) -.004(2) -.0080(18) C13 .031(3) .028(3) .034(3) .0007(19) -.002(2) -.010(2) C14 .035(3) .028(3) .032(3) .001(2) .003(2) -.006(2) 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 C1 C2 . 1.371(7) no C1 C12 . 1.398(7) no C1 H1 . .9500 no C2 C3 . 1.394(7) no C2 H2 . .9500 no C3 N4 . 1.322(7) no C3 H3 . .9500 no N4 C13 . 1.364(6) no C5 C6 . 1.338(7) no C5 C13 . 1.434(7) no C5 H5 . .9500 no C6 C14 . 1.431(7) no C6 H6 . .9500 no N7 C8 . 1.327(6) no N7 C14 . 1.367(6) no C8 C9 . 1.396(7) no C8 H8 . .9500 no C9 C10 . 1.364(7) no C9 H9 . .9500 no C10 C11 . 1.410(7) no C10 H10 . .9500 no C11 C14 . 1.403(6) no C11 C12 . 1.455(6) no C12 C13 . 1.414(6) no