#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200411.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_2200411 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m267 _journal_page_last m269 _publ_section_title ; trans-Diaquabis(quinoline-2-carboxylato-N,O)nickel(II)--water--ethanol (1/2/2) ; loop_ _publ_author_name 'Odoko, Mamiko' 'Muranishi, Yasunori' 'Okabe, Nobuo' _chemical_formula_moiety 'C20 H16 N2 Ni O6, 2(C2 H6 O), 2(H2 O)' _chemical_formula_sum 'C24 H32 N2 Ni O10' _chemical_formula_iupac '[Ni (C10 H6 N O2)2 (H2 O1)2], 2C2 H6 O, 2H2 O' _chemical_formula_weight 567.21 _chemical_melting_point 429.15 _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 8.9780(10) _cell_length_b 11.073(2) _cell_length_c 7.2349(7) _cell_angle_alpha 106.250(10) _cell_angle_beta 107.399(9) _cell_angle_gamma 78.470(10) _cell_volume 653.60(10) _cell_formula_units_Z 1 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.441 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 .02580(10) Uani d S 1.00 . . Ni O1 .5352(2) .39250(10) .6958(2) .0331(3) Uani d . 1.00 . . O O2 .4378(2) .34310(10) .9086(2) .0408(3) Uani d . 1.00 . . O O3 .6055(2) .64440(10) .7256(2) .0351(3) Uani d . 1.00 . . O O4 .5064(3) .1314(2) .3791(3) .0681(6) Uani d . 1.00 . . O O5 .4145(3) .8917(2) 1.2104(3) .0684(5) Uani d . 1.00 . . O N1 .2837(2) .55830(10) .5992(2) .0277(3) Uani d . 1.00 . . N C2 .2886(2) .5009(2) .7389(2) .0291(3) Uani d . 1.00 . . C C3 .1692(2) .5224(2) .8377(3) .0383(4) Uani d . 1.00 . . C C4 .0387(2) .6053(2) .7861(3) .0419(4) Uani d . 1.00 . . C C5 .0266(2) .6678(2) .6366(3) .0352(4) Uani d . 1.00 . . C C6 -.1071(2) .7542(2) .5749(4) .0466(5) Uani d . 1.00 . . C C7 -.1148(3) .8124(2) .4295(4) .0545(6) Uani d . 1.00 . . C C8 .0103(3) .7862(3) .3390(4) .0566(6) Uani d . 1.00 . . C C9 .1416(3) .7035(2) .3938(4) .0450(5) Uani d . 1.00 . . C C10 .1529(2) .6424(2) .5453(3) .0312(3) Uani d . 1.00 . . C C11 .4317(2) .4056(2) .7868(2) .0296(3) Uani d . 1.00 . . C C12 .2305(5) .9610(4) .9342(6) .0990(10) Uani d . 1.00 . . C C13 .2565(4) .9005(3) 1.0960(6) .0823(9) Uani d . 1.00 . . C H3 .1901 .4751 .9415 .0511 Uiso calc . 1.00 . . H H4 -.0572 .6153 .8468 .0511 Uiso calc . 1.00 . . H H6 -.2023 .7710 .6370 .0511 Uiso calc . 1.00 . . H H7 -.2151 .8636 .3734 .0511 Uiso calc . 1.00 . . H H8 -.0027 .8248 .2243 .0511 Uiso calc . 1.00 . . H H9 .2290 .6903 .3313 .0511 Uiso calc . 1.00 . . H H10 .5612 .7192 .6981 .0511 Uiso calc . 1.00 . . H H11 .5894 .6430 .8413 .0511 Uiso calc . 1.00 . . H H12 .4791 .0550 .3021 .0511 Uiso calc . 1.00 . . H H13 .5479 .1440 .5142 .0511 Uiso calc . 1.00 . . H H14 .1232 .9644 .8633 .1271 Uiso calc . 1.00 . . H H15 .2945 .9144 .8486 .1271 Uiso calc . 1.00 . . H H16 .2580 1.0453 .9873 .1271 Uiso calc . 1.00 . . H H17 .1933 .9499 1.1827 .1069 Uiso calc . 1.00 . . H H18 .2258 .8187 1.0426 .1069 Uiso calc . 1.00 . . H H19 .4717 .8206 1.1697 .0511 Uiso calc . 1.00 . . 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 .0299(2) .0274(2) .0244(2) -.00090(10) .01120(10) .01040(10) O1 .0358(6) .0367(6) .0326(6) .0028(5) .0146(5) .0165(5) O2 .0566(8) .0414(7) .0338(7) -.0024(6) .0194(6) .0181(6) O3 .0445(7) .0362(6) .0297(6) -.0080(5) .0154(5) .0076(5) O4 .107(2) .0401(9) .0503(10) -.0139(10) .0070(10) .0109(7) O5 .0870(10) .0352(8) .0650(10) -.0006(8) -.0013(10) .0111(7) N1 .0303(7) .0277(6) .0282(7) -.0041(5) .0117(5) .0069(5) C2 .0336(8) .0301(8) .0258(7) -.0065(6) .0104(6) .0054(6) C3 .0419(9) .0437(10) .0372(9) -.0059(8) .0193(8) .0120(8) C4 .0382(9) .0470(10) .0470(10) -.0061(8) .0237(8) .0076(8) C5 .0303(8) .0349(9) .0404(9) -.0054(7) .0128(7) .0037(7) C6 .0325(9) .0460(10) .0620(10) .0021(8) .0181(9) .0112(9) C7 .0360(10) .0530(10) .073(2) .0100(9) .0140(10) .0240(10) C8 .0440(10) .0630(10) .073(2) .0140(10) .0190(10) .0420(10) C9 .0381(10) .0490(10) .0560(10) .0065(8) .0186(9) .0271(10) C10 .0290(8) .0301(8) .0355(9) -.0030(6) .0100(6) .0080(6) C11 .0394(8) .0288(8) .0233(7) -.0068(7) .0101(6) .0067(6) C12 .096(3) .108(3) .091(3) -.021(2) -.012(2) .054(2) C13 .076(2) .069(2) .103(3) -.012(2) .018(2) .026(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Ni1 O1 . . 2.013(2) yes Ni1 O3 . . 2.0820(10) yes Ni1 N1 . . 2.185(2) yes O1 C11 . . 1.255(3) yes O2 C11 . . 1.247(3) yes O3 H10 . . .893 no O3 H11 . . .896 no O4 H12 . . .908 no O4 H13 . . .917 no O5 C13 . . 1.412(4) yes O5 H19 . . .877 no N1 C2 . . 1.323(3) yes N1 C10 . . 1.375(2) yes C2 C3 . . 1.406(3) yes C2 C11 . . 1.510(2) yes C3 C4 . . 1.362(3) yes C3 H3 . . .985 no C4 C5 . . 1.407(4) yes C4 H4 . . 1.053 no C5 C6 . . 1.419(3) yes C5 C10 . . 1.420(3) yes C6 C7 . . 1.358(4) yes C6 H6 . . 1.042 no C7 C8 . . 1.407(4) yes C7 H7 . . 1.002 no C8 C9 . . 1.370(3) yes C8 H8 . . 1.002 no C9 C10 . . 1.411(4) yes C9 H9 . . .986 no C12 C13 . . 1.444(7) yes C12 H14 . . .945 no C12 H15 . . .946 no C12 H16 . . .956 no C13 H17 . . .954 no C13 H18 . . .942 no