#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007372.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_2007372 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _publ_section_title ; Hydrogen Bonding in Two Forms of Bis(diethylenetriammonium) Trioxalate Tetrahydrate ; loop_ _publ_author_name 'Barnes, John C.' 'Weakley, Timothy J.R.' _chemical_formula_moiety 'C4 H16 N3 3+, 1.5C2 O4 2-, 2H2 O' _chemical_formula_sum 'C7 H20 N3 O8' _chemical_formula_weight 274.26 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 8.5553(11) _cell_length_b 9.2494(11) _cell_length_c 9.3431(8) _cell_angle_alpha 66.011(9) _cell_angle_beta 72.016(9) _cell_angle_gamma 86.618(10) _cell_volume 640.58(12) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.422 _diffrn_ambient_temperature 293(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 .64582(19) .40348(19) .8417(2) .0307(3) Uani d . 1 . . N H1A .535(3) .369(3) .896(3) .046 Uiso d . 1 . . H H1B .669(3) .495(3) .853(3) .046 Uiso d . 1 . . H H1C .667(3) .424(2) .734(3) .046 Uiso d . 1 . . H C2 .7501(2) .2803(2) .9155(2) .0357(4) Uani d . 1 . . C H2A .859(3) .333(3) .874(3) .054 Uiso d . 1 . . H H2B .746(3) .196(3) .886(3) .054 Uiso d . 1 . . H C3 .6876(2) .2217(2) 1.0991(2) .0353(4) Uani d . 1 . . C H3A .579(3) .169(3) 1.143(3) .053 Uiso d . 1 . . H H3B .684(3) .305(3) 1.134(3) .053 Uiso d . 1 . . H N4 .79425(18) .10207(18) 1.17477(17) .0287(3) Uani d . 1 . . N H4A .891(3) .148(3) 1.146(3) .043 Uiso d . 1 . . H H4B .805(3) .025(3) 1.137(3) .043 Uiso d . 1 . . H C5 .7261(3) .0277(2) 1.3569(2) .0393(4) Uani d . 1 . . C H5A .619(3) -.027(3) 1.384(3) .059 Uiso d . 1 . . H H5B .711(3) .109(3) 1.392(3) .059 Uiso d . 1 . . H C6 .8359(3) -.0882(2) 1.4366(3) .0404(5) Uani d . 1 . . C H6A .950(3) -.045(3) 1.384(3) .061 Uiso d . 1 . . H H6B .800(3) -.116(3) 1.555(3) .061 Uiso d . 1 . . H N7 .8258(2) -.24197(19) 1.4236(2) .0376(4) Uani d . 1 . . N H7A .893(3) -.309(3) 1.477(3) .056 Uiso d . 1 . . H H7B .716(3) -.284(3) 1.473(3) .056 Uiso d . 1 . . H H7C .858(3) -.226(3) 1.314(3) .056 Uiso d . 1 . . H O11 .12423(16) .14982(17) .92222(17) .0468(4) Uani d . 1 . . O O12 .38788(19) .1709(3) .8931(3) .0802(6) Uani d . 1 . . O C13 .2440(2) .1934(2) .9494(2) .0336(4) Uani d . 1 . . C C14 .2050(2) .2799(2) 1.0664(2) .0302(4) Uani d . 1 . . C O15 .05879(15) .26865(18) 1.15455(18) .0472(4) Uani d . 1 . . O O16 .32244(15) .35381(16) 1.06522(17) .0440(4) Uani d . 1 . . O O17 .50902(17) .35068(17) .42873(18) .0478(4) Uani d . 1 . . O O18 .68761(15) .42554(18) .52006(17) .0457(4) Uani d . 1 . . O C19 .5559(2) .4351(2) .4847(2) .0328(4) Uani d . 1 . . C O21 .99347(18) -.41521(18) 1.63597(18) .0436(4) Uani d . 1 . . O H21A 1.096(4) -.418(3) 1.594(3) .065 Uiso d . 1 . . H H21B .983(3) -.376(3) 1.709(3) .065 Uiso d . 1 . . H O22 .6824(3) .0719(3) .7011(3) .0800(6) Uani d . 1 . . O H22A .593(5) .059(5) .791(5) .120 Uiso d . 1 . . H H22B .667(5) .161(5) .641(5) .120 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 N1 .0285(8) .0357(8) .0313(8) -.0002(6) -.0101(6) -.0159(7) C2 .0355(10) .0400(10) .0347(10) .0072(8) -.0111(8) -.0188(8) C3 .0323(10) .0394(10) .0344(10) .0067(8) -.0100(8) -.0160(8) N4 .0255(8) .0319(8) .0313(8) .0011(6) -.0075(6) -.0163(7) C5 .0444(11) .0428(11) .0309(10) .0070(9) -.0086(8) -.0181(9) C6 .0500(12) .0409(11) .0366(10) .0011(9) -.0195(9) -.0173(9) N7 .0379(9) .0389(9) .0392(9) .0009(7) -.0157(8) -.0160(8) O11 .0401(8) .0637(9) .0526(8) -.0050(7) -.0113(6) -.0406(8) O12 .0350(9) .1233(16) .1198(16) .0039(9) -.0037(9) -.1008(14) C13 .0314(10) .0355(9) .0350(9) -.0051(7) -.0042(8) -.0191(8) C14 .0282(9) .0320(9) .0343(9) .0000(7) -.0095(7) -.0171(8) O15 .0289(7) .0677(9) .0583(9) -.0057(6) -.0013(6) -.0466(8) O16 .0303(7) .0548(8) .0619(9) -.0044(6) -.0095(6) -.0408(7) O17 .0426(8) .0575(9) .0625(9) .0069(6) -.0200(7) -.0408(8) O18 .0291(7) .0731(10) .0505(8) .0153(6) -.0187(6) -.0373(8) C19 .0271(9) .0439(10) .0291(9) .0027(8) -.0082(7) -.0170(8) O21 .0325(7) .0631(9) .0461(8) .0070(6) -.0120(6) -.0336(7) O22 .1126(17) .0730(13) .0602(12) .0285(12) -.0247(11) -.0373(10) 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 C2 . 1.480(2) yes C2 C3 . 1.494(3) yes C3 N4 . 1.483(2) yes N4 C5 . 1.480(2) yes C5 C6 . 1.500(3) yes C6 N7 . 1.486(2) yes O11 C13 . 1.253(2) yes O12 C13 . 1.222(2) yes C13 C14 . 1.550(2) yes C14 O16 . 1.243(2) yes C14 O15 . 1.250(2) yes O17 C19 . 1.242(2) yes O18 C19 . 1.257(2) yes C19 C19 2_666 1.553(4) yes _cod_database_code 2007372