#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200699.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_2200699 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m589 _journal_page_last m590 _publ_section_title ; Diazido{N,N'-bis[2-(2-pyridyl)ethylene]-1,3-diaminopropane}nickel(II) monohydrate ; loop_ _publ_author_name 'De-Zhong Niu' 'Bai-Wang Sun' 'Zai-Sheng Lu' 'Zhe-Ming Wang' 'Chun-Hua Yan' _chemical_formula_moiety 'C15 H18 N10 Ni O' _chemical_formula_sum 'C15 H18 N10 Ni O' _chemical_formula_iupac '[Ni (C15 H16 N4) (N3)2], H2O' _chemical_formula_weight 413.10 _symmetry_cell_setting 'orthorhombic' _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 13.5783(3) _cell_length_b 15.2608(3) _cell_length_c 17.5449(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3635.58(14) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.509 _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 O1 .13664(16) .12665(12) .23559(12) .0652(6) Uani d D 1 . . O Ni1 .37530(2) .002947(16) .345462(14) .03204(11) Uani d . 1 . . Ni N1 .38617(14) .12410(12) .40560(11) .0375(4) Uani d . 1 . . N N2 .38323(15) .09055(13) .25658(11) .0439(5) Uani d . 1 . . N N3 .36859(14) -.10221(12) .27297(10) .0374(4) Uani d . 1 . . N N4 .36751(13) -.10302(11) .42495(10) .0339(4) Uani d . 1 . . N N5 .22050(16) .01497(14) .35186(12) .0478(5) Uani d . 1 . . N N6 .18588(16) .01708(12) .41386(13) .0450(5) Uani d . 1 . . N N7 .1515(2) .01869(16) .47386(16) .0773(9) Uani d . 1 . . N N8 .53171(15) -.00650(12) .35000(11) .0406(5) Uani d . 1 . . N N9 .57131(15) -.07339(13) .33263(11) .0400(5) Uani d . 1 . . N N10 .61005(18) -.13800(16) .31629(16) .0687(7) Uani d . 1 . . N C1 .38638(18) .14266(15) .47986(14) .0445(6) Uani d . 1 . . C H1 .3846 .0965 .5144 .053 Uiso calc R 1 . . H C2 .38913(19) .22733(16) .50802(17) .0540(7) Uani d . 1 . . C H2 .3896 .2373 .5603 .065 Uiso calc R 1 . . H C3 .3912(2) .29613(17) .4582(2) .0616(8) Uani d . 1 . . C H3 .3929 .3535 .4760 .074 Uiso calc R 1 . . H C4 .39069(19) .27898(16) .38129(18) .0539(7) Uani d . 1 . . C H4 .3916 .3246 .3462 .065 Uiso calc R 1 . . H C5 .38876(17) .19283(15) .35698(15) .0432(6) Uani d . 1 . . C C6 .38864(18) .16990(16) .27580(16) .0501(7) Uani d . 1 . . C H6 .3925 .2135 .2389 .060 Uiso calc R 1 . . H C7 .3849(2) .0673(2) .17481(14) .0604(8) Uani d . 1 . . C H7A .4219 .1114 .1471 .072 Uiso calc R 1 . . H H7B .3180 .0675 .1553 .072 Uiso calc R 1 . . H C8 .4307(3) -.0218(2) .16067(14) .0664(9) Uani d . 1 . . C H8A .4410 -.0290 .1063 .080 Uiso calc R 1 . . H H8B .4947 -.0237 .1852 .080 Uiso calc R 1 . . H C9 .3704(2) -.09681(18) .18903(13) .0533(7) Uani d . 1 . . C H9A .3036 -.0907 .1704 .064 Uiso calc R 1 . . H H9B .3970 -.1510 .1687 .064 Uiso calc R 1 . . H C10 .36995(18) -.17618(15) .30474(14) .0432(6) Uani d . 1 . . C H10 .3725 -.2271 .2757 .052 Uiso calc R 1 . . H C11 .36742(16) -.18093(14) .38863(13) .0367(5) Uani d . 1 . . C C12 .36409(18) -.25992(15) .42595(15) .0466(6) Uani d . 1 . . C H12 .3657 -.3122 .3987 .056 Uiso calc R 1 . . H C13 .35836(19) -.26074(16) .50465(15) .0502(7) Uani d . 1 . . C H13 .3553 -.3133 .5314 .060 Uiso calc R 1 . . H C14 .35738(18) -.18193(17) .54220(14) .0483(6) Uani d . 1 . . C H14 .3531 -.1802 .5951 .058 Uiso calc R 1 . . H C15 .36272(17) -.10537(15) .50095(13) .0408(6) Uani d . 1 . . C H15 .3630 -.0525 .5274 .049 Uiso calc R 1 . . H H1A .157(2) .0913(17) .2764(13) .092(8) Uiso d D 1 . . H H1B .104(2) .0886(17) .2024(14) .092(8) 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 O1 .0808(15) .0408(10) .0740(14) -.0021(10) -.0275(12) -.0039(10) Ni1 .03995(18) .02971(16) .02644(16) .00016(12) -.00010(11) .00052(11) N1 .0391(11) .0305(9) .0430(11) .0011(8) .0013(8) .0015(8) N2 .0485(13) .0475(12) .0359(10) .0042(9) .0006(9) .0121(9) N3 .0397(11) .0453(11) .0272(9) -.0025(8) -.0012(8) -.0066(8) N4 .0384(11) .0309(9) .0324(9) -.0033(8) -.0018(8) -.0016(8) N5 .0431(12) .0575(13) .0427(12) .0044(10) -.0010(9) .0001(10) N6 .0473(13) .0307(10) .0571(14) .0001(9) .0060(10) .0013(9) N7 .103(2) .0584(15) .0703(18) .0037(14) .0436(16) .0033(13) N8 .0388(11) .0382(11) .0448(11) -.0023(9) .0006(9) -.0049(9) N9 .0404(12) .0398(11) .0397(11) -.0032(9) -.0011(9) -.0007(9) N10 .0653(17) .0501(13) .0906(19) .0124(12) .0021(14) -.0173(14) C1 .0483(15) .0368(12) .0484(14) .0003(11) -.0015(11) -.0053(11) C2 .0569(18) .0449(14) .0603(17) .0034(12) -.0037(13) -.0144(13) C3 .0616(19) .0320(13) .091(2) .0013(12) -.0014(16) -.0143(15) C4 .0562(17) .0312(12) .074(2) -.0002(11) .0015(14) .0081(13) C5 .0379(14) .0336(11) .0581(16) .0018(10) .0019(11) .0050(11) C6 .0535(17) .0427(14) .0542(15) .0022(12) .0014(12) .0195(12) C7 .082(2) .0660(18) .0330(12) .0080(16) .0003(13) .0127(13) C8 .073(2) .092(2) .0339(14) -.0008(18) .0028(13) -.0004(14) C9 .0619(18) .0695(18) .0285(12) -.0094(14) -.0009(12) -.0107(12) C10 .0512(15) .0376(12) .0408(13) -.0057(11) -.0001(11) -.0112(11) C11 .0382(13) .0313(11) .0408(12) -.0034(10) -.0024(10) -.0034(10) C12 .0547(16) .0315(12) .0536(15) -.0016(11) -.0043(12) -.0016(11) C13 .0599(18) .0388(13) .0518(15) -.0051(12) -.0060(13) .0114(12) C14 .0561(17) .0532(14) .0356(12) -.0026(12) -.0043(11) .0079(12) C15 .0523(16) .0377(12) .0325(11) -.0027(10) -.0031(10) -.0034(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 O1 H1A . .941(17) ? O1 H1B . .937(17) ? Ni1 N3 . 2.0497(18) y Ni1 N2 . 2.0569(18) y Ni1 N5 . 2.113(2) y Ni1 N8 . 2.130(2) y Ni1 N1 . 2.1339(18) y Ni1 N4 . 2.1380(18) y N1 C1 . 1.333(3) ? N1 C5 . 1.352(3) ? N2 C6 . 1.259(3) ? N2 C7 . 1.478(3) ? N3 C10 . 1.259(3) ? N3 C9 . 1.475(3) ? N4 C15 . 1.335(3) ? N4 C11 . 1.349(3) ? N5 N6 . 1.185(3) ? N6 N7 . 1.152(3) ? N8 N9 . 1.193(2) ? N9 N10 . 1.154(3) ? C1 C2 . 1.384(3) ? C1 H1 . .9300 ? C2 C3 . 1.367(4) ? C2 H2 . .9300 ? C3 C4 . 1.375(4) ? C3 H3 . .9300 ? C4 C5 . 1.382(3) ? C4 H4 . .9300 ? C5 C6 . 1.467(4) ? C6 H6 . .9300 ? C7 C8 . 1.516(4) ? C7 H7A . .9700 ? C7 H7B . .9700 ? C8 C9 . 1.492(4) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 H9A . .9700 ? C9 H9B . .9700 ? C10 C11 . 1.474(3) ? C10 H10 . .9300 ? C11 C12 . 1.373(3) ? C12 C13 . 1.383(3) ? C12 H12 . .9300 ? C13 C14 . 1.371(4) ? C13 H13 . .9300 ? C14 C15 . 1.376(3) ? C14 H14 . .9300 ? C15 H15 . .9300 ? _cod_database_code 2200699