#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010684.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_2010684 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 174 _journal_page_last 176 _publ_section_title ; Bis(4-hydroxybenzoato-O)(1,4,8,11-tetraazacyclotetradecane-\k^4^)nickel(II) : a three-dimensional framework built from O-H...O and N-H...O hydrogen bonds ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Glidewell, Christopher' 'Ferguson, George' 'Gregson, Richard M.' 'Lough, Alan J.' _chemical_formula_moiety 'C24 H34 N4 Ni O6' _chemical_formula_sum 'C24 H34 N4 Ni O6' _chemical_formula_iupac '[Ni (C10 H24 N4 )(C7 H5 O3 )2 ]' _chemical_formula_weight 533.26 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 10.8397(6) _cell_length_b 8.7317(6) _cell_length_c 12.8670(9) _cell_angle_alpha 90.00 _cell_angle_beta 102.160(4) _cell_angle_gamma 90.00 _cell_volume 1190.52(13) _cell_formula_units_Z 2 _cell_measurement_temperature 100.0(10) _exptl_crystal_density_diffrn 1.488 _diffrn_ambient_temperature 100.0(10) 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 Ni1 .5000 .5000 .5000 .01358(12) Uani d S 1 . . Ni O11 .69322(13) .55693(17) .52532(11) .0177(3) Uani d . 1 . . O O12 .71509(13) .72392(18) .39848(12) .0247(4) Uani d . 1 . . O O14 1.25704(13) .7615(2) .70565(11) .0235(4) Uani d . 1 . . O C11 .89460(18) .6652(2) .53451(15) .0155(4) Uani d . 1 . . C C12 .94674(19) .5795(2) .62455(16) .0175(4) Uani d . 1 . . C C13 1.06822(19) .6078(3) .68179(16) .0193(5) Uani d . 1 . . C C14 1.13882(19) .7244(3) .64910(16) .0187(5) Uani d . 1 . . C C15 1.09080(19) .8056(3) .55679(17) .0193(5) Uani d . 1 . . C C16 .96924(19) .7766(2) .50040(16) .0181(5) Uani d . 1 . . C C17 .75808(19) .6463(2) .48120(15) .0162(4) Uani d . 1 . . C N1 .44850(15) .6529(2) .37550(13) .0164(4) Uani d . 1 . . N C2 .3843(2) .7805(2) .41727(17) .0208(5) Uani d . 1 . . C C3 .4560(2) .8179(2) .52957(17) .0208(5) Uani d . 1 . . C N4 .46405(16) .6781(2) .59485(13) .0162(4) Uani d . 1 . . N C5 .5508(2) .6932(3) .69956(16) .0207(5) Uani d . 1 . . C C6 .5559(2) .5456(3) .76362(16) .0214(5) Uani d . 1 . . C C7 .62396(19) .4118(3) .72507(16) .0198(5) Uani d . 1 . . C H14 1.2586 .7546 .7710 .035 Uiso calc R 1 . . H H12 .8983 .5003 .6471 .021 Uiso calc R 1 . . H H13 1.1028 .5482 .7427 .023 Uiso calc R 1 . . H H15 1.1411 .8811 .5323 .023 Uiso calc R 1 . . H H16 .9364 .8333 .4377 .022 Uiso calc R 1 . . H H1 .5228 .6923 .3610 .020 Uiso calc R 1 . . H H2A .2963 .7512 .4185 .025 Uiso calc R 1 . . H H2B .3819 .8714 .3710 .025 Uiso calc R 1 . . H H3A .5418 .8550 .5277 .025 Uiso calc R 1 . . H H3B .4115 .8995 .5606 .025 Uiso calc R 1 . . H H4 .3840 .6613 .6079 .019 Uiso calc R 1 . . H H5A .5222 .7782 .7396 .025 Uiso calc R 1 . . H H5B .6365 .7184 .6892 .025 Uiso calc R 1 . . H H6A .5976 .5680 .8382 .026 Uiso calc R 1 . . H H6B .4683 .5135 .7636 .026 Uiso calc R 1 . . H H7A .7073 .4467 .7144 .024 Uiso calc R 1 . . H H7B .6384 .3309 .7802 .024 Uiso calc 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 Ni1 .01193(19) .01370(19) .0147(2) -.00039(16) .00177(14) .00004(16) O11 .0128(7) .0200(8) .0196(7) -.0027(6) .0018(6) .0028(6) O12 .0159(7) .0353(10) .0217(8) -.0024(7) .0010(6) .0104(7) O14 .0121(7) .0387(10) .0188(7) -.0037(7) .0012(6) -.0044(7) C11 .0137(10) .0168(11) .0156(10) .0012(8) .0022(8) -.0022(8) C12 .0159(10) .0167(11) .0204(10) -.0009(9) .0051(9) .0009(9) C13 .0190(10) .0206(11) .0175(10) .0044(9) .0022(9) .0018(9) C14 .0131(10) .0230(12) .0193(10) .0002(9) .0019(9) -.0057(9) C15 .0172(11) .0212(11) .0216(11) -.0052(9) .0089(9) -.0028(9) C16 .0180(11) .0206(11) .0158(10) .0013(9) .0033(9) -.0002(9) C17 .0151(10) .0184(11) .0155(10) -.0003(9) .0040(8) -.0035(9) N1 .0131(8) .0175(9) .0182(9) -.0001(7) .0025(7) .0002(8) C2 .0177(10) .0185(11) .0266(11) .0038(9) .0054(9) .0048(10) C3 .0235(11) .0143(11) .0256(11) .0015(9) .0075(10) .0016(9) N4 .0144(8) .0154(9) .0190(9) -.0022(7) .0044(7) -.0005(7) C5 .0215(11) .0221(12) .0182(10) -.0036(9) .0033(9) -.0058(9) C6 .0191(11) .0288(12) .0153(10) -.0046(9) .0013(9) -.0008(9) C7 .0147(10) .0242(12) .0186(10) -.0032(9) -.0007(9) .0044(9) 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 Ni1 N1 . 2.0699(16) y Ni1 N1 3_666 2.0699(16) no Ni1 N4 . 2.0637(17) y Ni1 N4 3_666 2.0637(17) no Ni1 O11 3_666 2.1100(14) no Ni1 O11 . 2.1100(14) y O11 C17 . 1.263(2) y O12 C17 . 1.265(2) y O14 C14 . 1.373(2) y C11 C12 . 1.395(3) no C11 C16 . 1.393(3) no C11 C17 . 1.503(3) y C12 C13 . 1.389(3) no C13 C14 . 1.391(3) no C14 C15 . 1.387(3) no C15 C16 . 1.387(3) no N1 C2 . 1.474(3) y N1 C7 3_666 1.478(3) no C2 C3 . 1.525(3) y C3 N4 . 1.474(3) y N4 C5 . 1.478(3) y C5 C6 . 1.524(3) y C6 C7 . 1.520(3) y C7 N1 3_666 1.478(3) y _cod_database_code 2010684