#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011361.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_2011361 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e370 _journal_page_last e371 _publ_section_title ; \m-Aqua-pentaaqua[\m-3,6-bis(6-methyl-2-pyridyl)pyridazine]chlorodinickel(II) trichloride trihydrate ; loop_ _publ_author_name 'Sung, Nack-Do' 'Yun, Ki-Seob' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _chemical_formula_moiety 'C16 H26 Cl N4 Ni2 O6 3+, 3Cl 1-, 3H2 O' _chemical_formula_sum 'C16 H32 Cl4 N4 Ni2 O9' _chemical_formula_iupac '[Ni2 Cl (C16 H14 N4) (H2 O)6] 3Cl, 3H2 O' _chemical_formula_weight 683.68 _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 11.1807(11) _cell_length_b 11.626(3) _cell_length_c 11.7904(16) _cell_angle_alpha 112.119(13) _cell_angle_beta 103.677(10) _cell_angle_gamma 96.013(14) _cell_volume 1347.2(4) _cell_formula_units_Z 2 _cell_measurement_temperature 289(2) _exptl_crystal_density_diffrn 1.685 _diffrn_ambient_temperature 289(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 .35810(3) .60430(3) .71999(3) .01962(10) Uani d . 1 . . Ni Ni2 .25947(3) .30040(3) .72584(3) .02032(10) Uani d . 1 . . Ni Cl1 .45475(7) .32757(7) .87802(7) .02993(18) Uani d . 1 . . Cl Cl2 .65997(8) .43154(8) .68478(8) .0370(2) Uani d . 1 . . Cl Cl3 .23285(9) -.01280(9) .31456(9) .0466(2) Uani d . 1 . . Cl Cl4 .03261(8) .33225(10) .33058(9) .0466(2) Uani d . 1 . . Cl N1 .3427(2) .7920(2) .8202(2) .0244(5) Uani d . 1 . . N N2 .2728(2) .5826(2) .8490(2) .0202(5) Uani d . 1 . . N N3 .2365(2) .4702(2) .8508(2) .0202(5) Uani d . 1 . . N N4 .1517(2) .2367(2) .8243(2) .0232(5) Uani d . 1 . . N C1 .4087(4) .8802(4) .6801(4) .0507(10) Uani d . 1 . . C H1A .4037 .7917 .6311 .076 Uiso calc R 1 . . H H1B .4930 .9270 .7026 .076 Uiso calc R 1 . . H H1C .3514 .9113 .6299 .076 Uiso calc R 1 . . H C2 .3743(3) .8969(3) .7993(3) .0308(7) Uani d . 1 . . C C3 .3724(3) 1.0167(3) .8857(3) .0356(8) Uani d . 1 . . C H3A .3946 1.0875 .8700 .043 Uiso calc R 1 . . H C4 .3385(3) 1.0317(3) .9932(4) .0379(8) Uani d . 1 . . C H4A .3397 1.1124 1.0522 .045 Uiso calc R 1 . . H C5 .3021(3) .9252(3) 1.0137(3) .0332(7) Uani d . 1 . . C H5A .2764 .9327 1.0852 .040 Uiso calc R 1 . . H C6 .3049(3) .8079(3) .9253(3) .0226(6) Uani d . 1 . . C C7 .2634(3) .6894(3) .9389(3) .0223(6) Uani d . 1 . . C C8 .2143(3) .6875(3) 1.0369(3) .0275(7) Uani d . 1 . . C H8A .2075 .7625 1.0993 .033 Uiso calc R 1 . . H C9 .1768(3) .5732(3) 1.0387(3) .0265(7) Uani d . 1 . . C H9A .1433 .5682 1.1022 .032 Uiso calc R 1 . . H C10 .1897(3) .4636(3) .9429(3) .0210(6) Uani d . 1 . . C C11 .1501(3) .3336(3) .9331(3) .0228(6) Uani d . 1 . . C C12 .1110(3) .3143(3) 1.0281(3) .0306(7) Uani d . 1 . . C H12 .1146 .3826 1.1033 .037 Uiso calc R 1 . . H C13 .0659(3) .1901(3) 1.0087(3) .0355(8) Uani d . 1 . . C H13 .0407 .1734 1.0718 .043 Uiso calc R 1 . . H C14 .0592(3) .0935(3) .8958(3) .0350(8) Uani d . 1 . . C H14 .0252 .0104 .8798 .042 Uiso calc R 1 . . H C15 .1029(3) .1174(3) .8032(3) .0276(7) Uani d . 1 . . C C16 .0906(3) .0115(3) .6784(3) .0390(8) Uani d . 1 . . C H16A .1255 .0441 .6267 .058 Uiso calc R 1 . . H H16B .0031 -.0278 .6345 .058 Uiso calc R 1 . . H H16C .1351 -.0502 .6931 .058 Uiso calc R 1 . . H OW1 .36088(18) .40352(18) .64715(18) .0229(4) Uani d . 1 . . O HW1A .3431 .3646 .5649 .027 Uiso d . 1 . . H HW1B .4405 .3970 .6742 .027 Uiso d . 1 . . H OW2 .3051(2) .2823(2) .3892(2) .0409(6) Uani d . 1 . . O HW2A .2877 .1975 .3580 .049 Uiso d . 1 . . H HW2B .2203 .3012 .3621 .049 Uiso d . 1 . . H OW3 .4514(2) .6075(2) .5943(2) .0303(5) Uani d . 1 . . O HW3A .5253 .6217 .6032 .036 Uiso d . 1 . . H HW3B .4177 .6053 .5213 .036 Uiso d . 1 . . H OW4 .1932(2) .5741(2) .5816(2) .0360(5) Uani d . 1 . . O HW4A .1564 .5058 .5025 .043 Uiso d . 1 . . H HW4B .1337 .6155 .6198 .043 Uiso d . 1 . . H OW5 .5361(2) .6387(2) .84712(19) .0287(5) Uani d . 1 . . O HW5A .5419 .6420 .9218 .034 Uiso d . 1 . . H HW5B .5783 .5811 .8077 .034 Uiso d . 1 . . H OW6 .0958(2) .2742(2) .5854(2) .0346(5) Uani d . 1 . . O HW6A .0789 .2848 .5171 .041 Uiso d . 1 . . H HW6B .0198 .2738 .6064 .041 Uiso d . 1 . . H OW7 .2996(2) .1397(2) .6081(2) .0311(5) Uani d . 1 . . O HW7A .3719 .1409 .6109 .037 Uiso d . 1 . . H HW7B .2588 .1055 .5332 .037 Uiso d . 1 . . H OW8 -.1114(3) .2745(4) .6678(4) .0787(10) Uani d . 1 . . O HW8A -.1855 .3257 .6590 .094 Uiso d . 1 . . H HW8B -.1511 .1938 .6825 .094 Uiso d . 1 . . H OW9 .5363(3) .1395(3) .6033(3) .0649(9) Uani d . 1 . . O HW9A .5837 .0841 .6053 .078 Uiso d . 1 . . H HW9B .5922 .2150 .6483 .078 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 Ni1 .0227(2) .01884(19) .0194(2) .00474(15) .00880(15) .00852(15) Ni2 .0251(2) .01704(19) .0185(2) .00299(15) .00835(15) .00640(15) Cl1 .0305(4) .0325(4) .0248(4) .0048(3) .0047(3) .0124(3) Cl2 .0368(5) .0463(5) .0304(4) .0144(4) .0102(4) .0168(4) Cl3 .0463(5) .0462(5) .0338(5) .0100(4) .0109(4) .0027(4) Cl4 .0368(5) .0604(6) .0366(5) .0132(4) .0127(4) .0120(4) N1 .0254(13) .0191(13) .0306(14) .0042(10) .0085(11) .0124(11) N2 .0224(12) .0187(12) .0201(12) .0030(10) .0074(10) .0085(10) N3 .0229(12) .0171(12) .0219(12) .0022(10) .0096(10) .0083(10) N4 .0226(13) .0219(13) .0263(13) .0027(10) .0070(11) .0119(11) C1 .075(3) .040(2) .066(3) .023(2) .040(2) .039(2) C2 .0316(17) .0255(16) .0412(19) .0086(14) .0125(15) .0187(15) C3 .0364(19) .0225(17) .052(2) .0070(14) .0107(16) .0207(16) C4 .0386(19) .0168(16) .048(2) .0059(14) .0071(17) .0056(15) C5 .0404(19) .0213(16) .0343(18) .0066(14) .0128(15) .0067(14) C6 .0229(15) .0186(15) .0260(16) .0047(12) .0068(12) .0092(13) C7 .0242(15) .0194(15) .0211(15) .0051(12) .0068(12) .0062(12) C8 .0330(17) .0235(16) .0251(16) .0087(13) .0125(13) .0061(13) C9 .0291(16) .0320(17) .0212(15) .0070(13) .0124(13) .0110(13) C10 .0198(14) .0237(15) .0199(14) .0050(12) .0065(12) .0091(12) C11 .0219(15) .0241(15) .0226(15) .0028(12) .0059(12) .0108(13) C12 .0329(17) .0336(18) .0270(17) .0019(14) .0115(14) .0142(14) C13 .0406(19) .040(2) .0357(19) .0027(16) .0159(16) .0249(17) C14 .0374(19) .0291(18) .042(2) -.0028(15) .0101(16) .0214(16) C15 .0227(15) .0240(16) .0335(17) -.0002(12) .0054(13) .0124(14) C16 .047(2) .0219(17) .042(2) -.0023(15) .0138(17) .0090(15) OW1 .0260(11) .0218(10) .0216(10) .0053(9) .0096(9) .0082(9) OW2 .0380(14) .0429(14) .0392(14) .0063(11) .0105(11) .0154(12) OW3 .0299(12) .0417(13) .0277(12) .0085(10) .0144(10) .0197(10) OW4 .0271(12) .0433(14) .0297(12) .0108(10) .0043(10) .0084(11) OW5 .0303(12) .0326(12) .0214(11) .0078(10) .0062(9) .0100(9) OW6 .0271(12) .0503(15) .0277(12) .0047(11) .0057(10) .0200(11) OW7 .0346(12) .0247(11) .0272(12) .0054(9) .0103(10) .0032(9) OW8 .057(2) .105(3) .116(3) .0409(19) .050(2) .070(2) OW9 .0447(16) .0462(17) .095(2) .0122(13) .0273(16) .0161(16) 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 OW3 . 2.013(2) y Ni1 OW4 . 2.048(2) y Ni1 N2 . 2.051(2) y Ni1 OW5 . 2.083(2) y Ni1 N1 . 2.102(2) y Ni1 OW1 . 2.169(2) y Ni2 OW7 . 2.033(2) y Ni2 N3 . 2.057(2) y Ni2 OW6 . 2.063(2) y Ni2 N4 . 2.115(2) y Ni2 OW1 . 2.153(2) y Ni2 Cl1 . 2.3796(9) y N1 C6 . 1.357(4) ? N1 C2 . 1.360(4) ? N2 C7 . 1.329(4) ? N2 N3 . 1.337(3) ? N3 C10 . 1.335(4) ? N4 C15 . 1.341(4) ? N4 C11 . 1.357(4) ? C1 C2 . 1.492(5) ? C1 H1A . .9600 ? C1 H1B . .9600 ? C1 H1C . .9600 ? C2 C3 . 1.388(5) ? C3 C4 . 1.363(5) ? C3 H3A . .9300 ? C4 C5 . 1.386(5) ? C4 H4A . .9300 ? C5 C6 . 1.379(4) ? C5 H5A . .9300 ? C6 C7 . 1.486(4) ? C7 C8 . 1.397(4) ? C8 C9 . 1.360(4) ? C8 H8A . .9300 ? C9 C10 . 1.398(4) ? C9 H9A . .9300 ? C10 C11 . 1.483(4) ? C11 C12 . 1.377(4) ? C12 C13 . 1.392(5) ? C12 H12 . .9300 ? C13 C14 . 1.360(5) ? C13 H13 . .9300 ? C14 C15 . 1.400(4) ? C14 H14 . .9300 ? C15 C16 . 1.485(5) ? C16 H16A . .9600 ? C16 H16B . .9600 ? C16 H16C . .9600 ? OW1 HW1A . .8628 ? OW1 HW1B . .893 ? OW2 HW2A . .893 ? OW2 HW2B . 1.001 ? OW3 HW3A . .799 ? OW3 HW3B . .843 ? OW4 HW4A . .929 ? OW4 HW4B . .960 ? OW5 HW5A . .853 ? OW5 HW5B . .907 ? OW6 HW6A . .841 ? OW6 HW6B . .939 ? OW7 HW7A . .800 ? OW7 HW7B . .808 ? OW8 HW8A . 1.077 ? OW8 HW8B . 1.086 ? OW9 HW9A . .880 ? OW9 HW9B . .905 ? _cod_database_code 2011361