#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012077.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_2012077 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 807 _journal_page_last 809 _publ_section_title ; A novel hydrogen-bonded microporous frameworks constructed from two different metal complexes ; loop_ _publ_author_name 'Gao, En-Qing ' 'Liao, Dai-Zheng' 'Jiang, Zong-Hui' 'Yan, Shi-Ping' _chemical_formula_moiety 'C16 H36 N4 Ni 2+ , C10 H4 N2 Ni O6 2- , 2H2 O' _chemical_formula_sum 'C26 H44 N6 Ni2 O8' _chemical_formula_iupac '[Ni(C16 H36 N4 )][Ni(C10 H4 N2 O6 )] , 2H2 O' _chemical_formula_weight 686.09 _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 10.0460(8) _cell_length_b 12.4964(10) _cell_length_c 12.7901(10) _cell_angle_alpha 92.488(2) _cell_angle_beta 110.247(2) _cell_angle_gamma 99.408(2) _cell_volume 1477.5(2) _cell_formula_units_Z 2 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.542 _diffrn_ambient_temperature 298(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 Ni1 .5 .5 .5 .02707(12) Uani d S 1 . . Ni Ni2 0 0 0 .03056(13) Uani d S 1 . . Ni Ni3 .88728(3) .75816(2) .50559(3) .03268(11) Uani d . 1 . . Ni O1 .8391(2) .67964(16) .61494(17) .0489(5) Uani d . 1 . . O O2 .7268(2) .69986(16) .37633(16) .0472(5) Uani d . 1 . . O O3 .8906(2) .88163(18) .23166(16) .0528(5) Uani d . 1 . . O O5 .9337(3) .66372(19) .79683(19) .0634(6) Uani d . 1 . . O O4 .6458(2) .7157(2) .19357(19) .0690(7) Uani d . 1 . . O O6 1.1557(2) .83919(18) .81282(15) .0541(5) Uani d . 1 . . O N1 1.0517(2) .82356(16) .61960(16) .0312(5) Uani d . 1 . . N N2 .9551(2) .84050(16) .41470(16) .0306(4) Uani d . 1 . . N C1 1.0631(3) .8000(2) .7220(2) .0361(6) Uani d . 1 . . C C2 .9373(3) .7072(2) .7135(2) .0421(6) Uani d . 1 . . C C3 .7348(3) .7424(2) .2879(2) .0450(7) Uani d . 1 . . C C4 .8705(3) .8314(2) .3078(2) .0357(6) Uani d . 1 . . C C5 1.0914(3) .90860(19) .4701(2) .0296(5) Uani d . 1 . . C C6 1.1713(3) .9776(2) .4230(2) .0392(6) Uani d . 1 . . C H6A 1.1356 .985 .3467 .047 Uiso calc R 1 . . H C7 1.3055(3) 1.0359(2) .4913(3) .0485(7) Uani d . 1 . . C H7A 1.3605 1.082 .4602 .058 Uiso calc R 1 . . H C8 1.3585(3) 1.0267(2) .6041(3) .0481(7) Uani d . 1 . . C H8A 1.4489 1.0667 .6482 .058 Uiso calc R 1 . . H C9 1.2796(3) .9587(2) .6533(2) .0387(6) Uani d . 1 . . C H9A 1.3157 .9531 .73 .046 Uiso calc R 1 . . H C10 1.1458(3) .89929(19) .5861(2) .0292(5) Uani d . 1 . . C N3 .3316(2) .53726(17) .38712(18) .0326(5) Uani d D 1 . . N N4 .4273(2) .51884(17) .62182(18) .0330(5) Uani d D 1 . . N C11 .3567(3) .5460(3) .2797(2) .0455(7) Uani d . 1 . . C H11A .4073 .6187 .2784 .055 Uiso calc R 1 . . H H11B .2654 .5314 .217 .055 Uiso calc R 1 . . H C12 .5542(3) .5366(2) .7277(2) .0456(7) Uani d . 1 . . C H12A .5231 .5276 .7912 .055 Uiso calc R 1 . . H H12B .6099 .6097 .7371 .055 Uiso calc R 1 . . H C13 .2654(3) .6285(2) .4171(2) .0412(6) Uani d . 1 . . C C14 .2148(3) .5965(2) .5123(2) .0444(7) Uani d . 1 . . C H14A .1527 .6457 .5203 .053 Uiso calc R 1 . . H H14B .1559 .5238 .4906 .053 Uiso calc R 1 . . H C15 .3304(3) .5969(2) .6259(2) .0427(6) Uani d . 1 . . C H15A .3897 .6704 .6477 .051 Uiso calc R 1 . . H C16 .1319(4) .6403(3) .3172(3) .0695(10) Uani d . 1 . . C H16A .0627 .5731 .2978 .104 Uiso calc R 1 . . H H16B .1598 .6572 .2543 .104 Uiso calc R 1 . . H H16C .0896 .6979 .3368 .104 Uiso calc R 1 . . H C17 .3782(4) .7341(2) .4507(3) .0598(9) Uani d . 1 . . C H17A .4604 .7247 .5135 .09 Uiso calc R 1 . . H H17B .3371 .7922 .4711 .09 Uiso calc R 1 . . H H17C .4079 .7516 .3888 .09 Uiso calc R 1 . . H C18 .2612(4) .5718(3) .7131(3) .0729(11) Uani d . 1 . . C H18A .3354 .5732 .7851 .109 Uiso calc R 1 . . H H18B .2003 .5008 .6924 .109 Uiso calc R 1 . . H H18C .2043 .6255 .7169 .109 Uiso calc R 1 . . H N5 .1022(2) -.12291(18) .02236(17) .0341(5) Uani d D 1 . . N N6 .1694(2) .10498(19) .00537(17) .0353(5) Uani d D 1 . . N C22 .3470(3) -.0135(2) .0670(2) .0418(6) Uani d . 1 . . C H22A .3329 -.0249 -.0119 .05 Uiso calc R 1 . . H H22B .4481 -.013 .1091 .05 Uiso calc R 1 . . H C23 .3162(3) .0989(2) .0900(2) .0387(6) Uani d . 1 . . C C24 .3174(3) -.2121(3) .0835(3) .0574(8) Uani d . 1 . . C H24A .2607 -.2728 .1019 .086 Uiso calc R 1 . . H H24B .416 -.2022 .1337 .086 Uiso calc R 1 . . H H24C .3128 -.2263 .0078 .086 Uiso calc R 1 . . H C25 .4322(3) .1853(3) .0740(3) .0552(8) Uani d . 1 . . C H25A .4331 .1726 -.0003 .083 Uiso calc R 1 . . H H25B .525 .1812 .1279 .083 Uiso calc R 1 . . H H25C .4112 .2564 .0843 .083 Uiso calc R 1 . . H C26 .3130(3) .1174(3) .2077(2) .0526(8) Uani d . 1 . . C H26A .2401 .0625 .2166 .079 Uiso calc R 1 . . H H26B .2913 .1882 .2184 .079 Uiso calc R 1 . . H H26C .4055 .1133 .262 .079 Uiso calc R 1 . . H OW1 1.1023(4) .5286(3) .9507(3) .1003(10) Uani d D 1 . . O OW2 .6433(5) .5527(4) .0291(4) .0638(12) Uani d P .5 . . O OW2' .5845(7) .4370(6) -.0278(6) .106(2) Uani d P .5 . . O C20 .1395(3) .2168(2) .0078(3) .0487(7) Uani d . 1 . . C H20A .1992 .2637 -.0239 .058 Uiso calc R 1 . . H H20B .1612 .2466 .0844 .058 Uiso calc R 1 . . H C21 .2583(3) -.1095(2) .0946(2) .0400(6) Uani d . 1 . . C H21A .2667 -.0955 .1729 .048 Uiso calc R 1 . . H C19 .0168(3) -.2112(2) .0594(3) .0455(7) Uani d . 1 . . C H19A .0344 -.196 .1386 .055 Uiso calc R 1 . . H H19B .0445 -.2803 .0479 .055 Uiso calc R 1 . . H H6N .173(3) .086(2) -.0625(12) .034(7) Uiso d D 1 . . H H3N .260(2) .4784(16) .376(2) .047(8) Uiso d D 1 . . H H5N .090(3) -.150(2) -.0477(12) .040(8) Uiso d D 1 . . H H4N .374(3) .4526(13) .621(3) .053(9) Uiso d D 1 . . H H1W 1.087(4) .579(3) .903(3) .091(14) Uiso d 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 Ni1 .0255(2) .0235(2) .0350(3) .00552(17) .01364(18) .00566(18) Ni2 .0270(2) .0433(3) .0245(2) .01211(19) .01013(18) .00836(19) Ni3 .03288(19) .03058(18) .03100(19) -.00165(13) .01059(14) .00232(13) O1 .0555(12) .0410(11) .0502(13) -.0063(9) .0254(10) .0099(9) O2 .0421(11) .0438(11) .0430(12) -.0069(9) .0071(9) -.0041(9) O3 .0584(13) .0715(14) .0277(10) .0150(11) .0127(9) .0107(10) O5 .0791(16) .0697(15) .0570(14) .0148(12) .0403(12) .0337(12) O4 .0533(13) .0831(17) .0451(13) .0054(12) -.0085(11) -.0110(12) O6 .0590(13) .0720(14) .0255(10) .0058(11) .0103(9) .0091(10) N1 .0331(11) .0332(11) .0268(11) .0043(9) .0108(9) .0062(9) N2 .0312(11) .0343(11) .0253(11) .0059(9) .0090(9) .0044(9) C1 .0431(15) .0375(14) .0323(14) .0118(12) .0167(12) .0084(11) C2 .0554(17) .0381(15) .0453(17) .0140(13) .0305(14) .0125(13) C3 .0392(15) .0463(16) .0412(17) .0110(13) .0043(13) -.0069(13) C4 .0395(14) .0423(15) .0264(13) .0159(12) .0098(11) .0005(11) C5 .0306(12) .0287(12) .0311(13) .0079(10) .0120(10) .0043(10) C6 .0454(15) .0392(15) .0389(15) .0081(12) .0215(12) .0120(12) C7 .0440(16) .0443(16) .061(2) -.0014(13) .0276(15) .0123(14) C8 .0319(14) .0468(17) .0584(19) -.0021(12) .0119(13) .0029(14) C9 .0318(13) .0411(15) .0363(14) .0036(11) .0052(11) .0034(12) C10 .0294(12) .0281(12) .0314(13) .0070(10) .0115(10) .0050(10) N3 .0302(11) .0294(11) .0406(12) .0075(9) .0148(9) .0067(9) N4 .0353(11) .0301(11) .0389(12) .0080(9) .0189(10) .0059(9) C11 .0437(16) .0568(18) .0383(16) .0166(14) .0132(13) .0139(13) C12 .0472(16) .0544(18) .0363(15) .0122(14) .0157(13) .0009(13) C13 .0394(15) .0357(14) .0522(17) .0173(12) .0159(13) .0107(13) C14 .0373(15) .0426(15) .0618(19) .0154(12) .0246(14) .0083(14) C15 .0489(16) .0381(15) .0518(17) .0169(12) .0273(14) .0060(13) C16 .067(2) .090(3) .063(2) .054(2) .0191(18) .022(2) C17 .082(2) .0295(15) .076(2) .0095(15) .0382(19) .0119(15) C18 .083(3) .099(3) .073(2) .052(2) .055(2) .026(2) N5 .0326(11) .0467(13) .0260(11) .0131(9) .0112(9) .0080(10) N6 .0310(11) .0498(13) .0271(12) .0108(10) .0110(9) .0083(10) C22 .0274(13) .0628(18) .0361(15) .0151(12) .0087(11) .0111(13) C23 .0270(13) .0576(17) .0282(13) .0058(12) .0064(10) .0070(12) C24 .0415(17) .068(2) .069(2) .0261(15) .0183(15) .0282(17) C25 .0361(15) .068(2) .060(2) .0057(14) .0164(14) .0130(16) C26 .0564(18) .066(2) .0314(15) .0112(15) .0106(13) .0048(14) OW1 .108(2) .098(2) .097(2) .0292(19) .0331(19) .034(2) OW2 .078(3) .053(3) .052(3) -.005(2) .022(2) .000(2) OW2' .107(5) .110(5) .101(5) .029(4) .032(4) .011(4) C20 .0401(15) .0459(17) .063(2) .0108(13) .0196(14) .0095(14) C21 .0341(14) .0586(17) .0290(14) .0182(12) .0082(11) .0122(12) C19 .0430(16) .0479(17) .0543(18) .0176(13) .0223(14) .0199(14) 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 N3 . 1.947(2) yes Ni1 N3 2_666 1.947(2) no Ni1 N4 . 1.957(2) yes Ni1 N4 2_666 1.957(2) no Ni2 N6 . 1.951(2) yes Ni2 N6 2 1.951(2) no Ni2 N5 2 1.961(2) no Ni2 N5 . 1.961(2) yes Ni3 N2 . 1.8159(19) yes Ni3 N1 . 1.819(2) yes Ni3 O2 . 1.8790(18) yes Ni3 O1 . 1.8935(18) yes O1 C2 . 1.293(4) yes O2 C3 . 1.293(4) yes O3 C4 . 1.237(3) yes O5 C2 . 1.226(3) yes O4 C3 . 1.219(3) yes O6 C1 . 1.228(3) yes N1 C1 . 1.325(3) yes N1 C10 . 1.413(3) no N2 C4 . 1.325(3) yes N2 C5 . 1.413(3) no C1 C2 . 1.539(4) yes C3 C4 . 1.549(4) yes C5 C6 . 1.380(3) no C5 C10 . 1.410(3) no C6 C7 . 1.385(4) no C7 C8 . 1.371(4) no C8 C9 . 1.386(4) no C9 C10 . 1.384(3) no N3 C11 . 1.486(3) no N3 C13 . 1.508(3) no N4 C12 . 1.481(3) no N4 C15 . 1.497(3) no C11 C12 2_666 1.492(4) no C12 C11 2_666 1.492(4) no C13 C14 . 1.519(4) no C13 C17 . 1.528(4) no C13 C16 . 1.532(4) no C14 C15 . 1.514(4) no C15 C18 . 1.524(4) no N5 C19 . 1.482(3) no N5 C21 . 1.497(3) no N6 C20 . 1.478(4) no N6 C23 . 1.514(3) no C22 C21 . 1.505(4) no C22 C23 . 1.524(4) no C23 C26 . 1.525(4) no C23 C25 . 1.529(4) no C24 C21 . 1.519(4) no OW2 OW2' . 1.517(8) no C20 C19 2 1.494(4) no C19 C20 2 1.494(4) no