#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011724.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_2011724 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 111 _journal_page_last 112 _publ_section_title ; 4,4'-Bipyridine dihydrate at 130 K ; loop_ _publ_author_name 'N\"ather, Christian' 'Riedel, Jens' 'Je\&s, Inke' _chemical_name_common "4,4'-Bipyridine dihydrate" _chemical_formula_moiety 'C10 H8 N2 , 2H2 O' _chemical_formula_sum 'C10 H12 N2 O2' _chemical_formula_iupac 'C10 H8 N2 , 2H2 O' _chemical_formula_weight 192.22 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.1333(7) _cell_length_b 7.4310(4) _cell_length_c 14.7171(12) _cell_angle_alpha 90.00 _cell_angle_beta 101.052(9) _cell_angle_gamma 90.00 _cell_volume 980.32(12) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _exptl_crystal_density_diffrn 1.302 _diffrn_ambient_temperature 130(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 N1 .5589(4) .5588(6) -.2292(2) .0208(9) Uani d . 1 . . N N2 .4503(4) .5629(7) .2362(2) .0212(9) Uani d . 1 . . N N3 1.0492(4) .8127(6) .2680(2) .0204(8) Uani d . 1 . . N N4 .9438(4) .8117(7) .7329(3) .0219(9) Uani d . 1 . . N C1 .5186(4) .5674(7) -.0443(3) .0164(8) Uani d . 1 . . C C2 .4061(4) .6219(7) -.1172(3) .0176(8) Uani d . 1 . . C H2 .3129 .6619 -.1050 .021 Uiso calc R 1 . . H C3 .4298(4) .6179(7) -.2057(3) .0191(8) Uani d . 1 . . C H3 .3521 .6586 -.2537 .023 Uiso calc R 1 . . H C4 .6675(4) .5084(7) -.1594(3) .0201(9) Uani d . 1 . . C H4 .7591 .4686 -.1740 .024 Uiso calc R 1 . . H C5 .6543(4) .5107(7) -.0663(3) .0187(9) Uani d . 1 . . C H5 .7352 .4747 -.0191 .022 Uiso calc R 1 . . H C6 .4958(4) .5684(7) .0523(3) .0162(8) Uani d . 1 . . C C7 .3608(4) .5105(7) .0736(3) .0196(9) Uani d . 1 . . C H7 .2818 .4716 .0259 .024 Uiso calc R 1 . . H C8 .3431(4) .5106(8) .1657(3) .0205(9) Uani d . 1 . . C H8 .2505 .4716 .1790 .025 Uiso calc R 1 . . H C9 .5794(4) .6223(7) .2137(3) .0198(8) Uani d . 1 . . C H9 .6556 .6645 .2622 .024 Uiso calc R 1 . . H C10 .6066(4) .6252(7) .1256(3) .0191(8) Uani d . 1 . . C H10 .7002 .6656 .1144 .023 Uiso calc R 1 . . H C11 1.0061(4) .8170(7) .4517(3) .0169(9) Uani d . 1 . . C C12 .8945(4) .8764(7) .3796(3) .0176(8) Uani d . 1 . . C H12 .8019 .9190 .3913 .021 Uiso calc R 1 . . H C13 .9230(4) .8714(7) .2895(3) .0201(9) Uani d . 1 . . C H13 .8470 .9127 .2406 .024 Uiso calc R 1 . . H C14 1.1555(5) .7566(8) .3388(3) .0216(9) Uani d . 1 . . C H14 1.2467 .7137 .3249 .026 Uiso calc R 1 . . H C15 1.1401(4) .7577(7) .4293(3) .0183(9) Uani d . 1 . . C H15 1.2197 .7185 .4766 .022 Uiso calc R 1 . . H C16 .9830(4) .8163(8) .5484(3) .0172(9) Uani d . 1 . . C C17 .8488(4) .7628(7) .5719(3) .0192(9) Uani d . 1 . . C H17 .7671 .7281 .5249 .023 Uiso calc R 1 . . H C18 .8352(5) .7604(8) .6632(3) .0223(9) Uani d . 1 . . C H18 .7437 .7202 .6777 .027 Uiso calc R 1 . . H C19 1.0706(4) .8647(7) .7109(3) .0211(9) Uani d . 1 . . C H19 1.1486 .9016 .7597 .025 Uiso calc R 1 . . H C20 1.0980(4) .8703(7) .6206(3) .0180(8) Uani d . 1 . . C H20 1.1915 .9095 .6086 .022 Uiso calc R 1 . . H O1 .4437(3) .5899(6) .57807(17) .0294(11) Uani d . 1 . . O H1O1 .5031 .5704 .6335 .044 Uiso d R 1 . . H H2O1 .4769 .5434 .5293 .044 Uiso d R 1 . . H O2 .5446(3) .4639(6) .42664(18) .0288(11) Uani d . 1 . . O H1O2 .4984 .4994 .3699 .043 Uiso d R 1 . . H H2O2 .5475 .3430 .4237 .043 Uiso d R 1 . . H O3 .9399(3) .8450(6) .07543(18) .0287(10) Uani d . 1 . . O H1O3 1.0012 .8307 .1306 .043 Uiso d R 1 . . H H2O3 .9744 .7962 .0276 .043 Uiso d R 1 . . H O4 1.0446(3) .7191(7) .92429(18) .0293(11) Uani d . 1 . . O H1O4 .9930 .7494 .8680 .044 Uiso d R 1 . . H H2O4 1.0344 .5986 .9255 .044 Uiso d R 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 N1 .0232(16) .024(2) .0171(15) .0009(15) .0080(12) .0007(14) N2 .0219(15) .026(2) .0170(15) -.0007(16) .0080(12) .0022(14) N3 .0182(14) .022(2) .0204(16) -.0010(15) .0025(12) .0006(15) N4 .0204(15) .022(2) .0232(17) .0019(16) .0053(13) .0015(15) C1 .0157(15) .015(2) .0179(17) -.0016(14) .0029(13) .0025(15) C2 .0135(15) .014(2) .0246(17) -.0002(15) .0021(13) .0003(16) C3 .0171(15) .020(2) .0198(16) .0005(15) .0035(12) .0003(16) C4 .0135(15) .023(3) .0240(19) .0021(16) .0049(13) -.0006(17) C5 .0171(16) .021(3) .0178(18) .0032(15) .0035(13) .0012(16) C6 .0156(15) .014(2) .0191(17) .0008(15) .0028(12) -.0007(16) C7 .0186(16) .021(3) .0200(18) -.0032(16) .0049(13) .0011(17) C8 .0159(15) .025(3) .0213(18) -.0021(16) .0047(13) .0029(17) C9 .0179(15) .021(2) .0198(15) -.0024(15) .0020(12) -.0011(16) C10 .0164(15) .016(2) .0242(17) .0009(15) .0031(14) .0004(16) C11 .0171(16) .015(2) .0199(18) -.0030(15) .0061(13) -.0020(16) C12 .0158(15) .021(2) .0175(16) .0003(15) .0061(13) -.0014(15) C13 .0210(16) .022(3) .0170(16) -.0003(16) .0028(12) .0020(16) C14 .0193(16) .023(3) .024(2) .0008(17) .0080(14) .0000(17) C15 .0126(15) .019(2) .0225(19) -.0003(15) .0020(12) -.0007(16) C16 .0168(16) .014(2) .0210(18) .0016(15) .0046(13) .0019(16) C17 .0141(15) .019(3) .0239(19) .0011(15) .0033(13) .0003(17) C18 .0193(16) .026(3) .0228(19) .0003(17) .0072(13) .0014(18) C19 .0202(16) .025(3) .0182(16) .0019(16) .0026(13) .0007(17) C20 .0159(16) .022(2) .0171(16) .0003(16) .0051(13) -.0008(15) O1 .0279(14) .041(3) .0185(13) .0043(12) .0021(11) -.0022(13) O2 .0293(14) .039(3) .0173(13) .0029(11) .0027(11) .0022(11) O3 .0269(14) .039(3) .0199(14) .0077(11) .0030(11) -.0021(11) O4 .0298(15) .038(3) .0196(14) .0044(12) .0035(11) .0000(12) 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 N1 C4 . 1.337(6) N N1 C3 . 1.363(5) N N2 C8 . 1.341(6) N N2 C9 . 1.359(5) N N3 C13 . 1.326(5) N N3 C14 . 1.347(6) N N4 C19 . 1.321(5) N N4 C18 . 1.339(6) N C1 C2 . 1.396(5) N C1 C5 . 1.404(6) N C1 C6 . 1.476(6) N C2 C3 . 1.361(5) N C4 C5 . 1.399(6) N C6 C10 . 1.396(6) N C6 C7 . 1.397(6) N C7 C8 . 1.395(6) N C9 C10 . 1.365(5) N C11 C12 . 1.394(6) N C11 C15 . 1.399(6) N C11 C16 . 1.478(6) N C12 C13 . 1.400(5) N C14 C15 . 1.366(6) N C16 C17 . 1.395(6) N C16 C20 . 1.401(6) N C17 C18 . 1.373(6) N C19 C20 . 1.399(5) N