#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008357.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_2008357 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 574 _journal_page_last 576 _publ_section_title ; p-Hydroxybenzaldehyde nicotinoylhydrazone monohydrate ; loop_ _publ_author_name 'Hoong-Kun Fun' 'Kandasamy Chinnakali' 'Ibrahim Abdul Razak' 'Zhong-Lin Lu' 'Bei-Sheng Kang' _chemical_formula_moiety 'C13 H11 N3 O2,H2 O' _chemical_formula_sum 'C13 H13 N3 O3' _chemical_formula_weight 259.26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 27.7745(12) _cell_length_b 7.3270(3) _cell_length_c 11.9575(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.1260(10) _cell_angle_gamma 90.00 _cell_volume 2432.93(18) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.416 _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 0.43270(5) 0.3560(3) 0.63103(12) 0.0479(5) Uani d . 1 . . O O2 0.73755(6) 0.0810(3) 0.62309(15) 0.0498(5) Uani d . 1 . . O N1 0.30241(6) 0.4364(3) 0.47540(16) 0.0393(5) Uani d . 1 . . N N2 0.47055(6) 0.2783(3) 0.47257(15) 0.0330(4) Uani d . 1 . . N N3 0.51378(6) 0.2480(3) 0.52988(14) 0.0326(4) Uani d . 1 . . N C1 0.29703(8) 0.3908(4) 0.3676(2) 0.0411(6) Uani d . 1 . . C C2 0.33377(8) 0.3261(4) 0.30387(19) 0.0389(6) Uani d . 1 . . C C3 0.37912(7) 0.3058(3) 0.35192(18) 0.0344(5) Uani d . 1 . . C C4 0.38574(7) 0.3519(3) 0.46353(16) 0.0271(4) Uani d . 1 . . C C5 0.34643(7) 0.4160(3) 0.52094(18) 0.0333(5) Uani d . 1 . . C C6 0.43179(7) 0.3308(3) 0.52966(17) 0.0290(4) Uani d . 1 . . C C7 0.54774(7) 0.1918(3) 0.46849(18) 0.0305(5) Uani d . 1 . . C C8 0.59630(7) 0.1566(3) 0.51265(17) 0.0278(4) Uani d . 1 . . C C9 0.61075(7) 0.1980(3) 0.62275(18) 0.0325(5) Uani d . 1 . . C C10 0.65769(7) 0.1705(3) 0.65779(18) 0.0341(5) Uani d . 1 . . C C11 0.69169(7) 0.1017(3) 0.58467(18) 0.0327(5) Uani d . 1 . . C C12 0.67745(7) 0.0577(3) 0.47581(18) 0.0333(5) Uani d . 1 . . C C13 0.63022(7) 0.0847(3) 0.44081(18) 0.0310(5) Uani d . 1 . . C O1W 0.5000 0.0357(5) 0.7500 0.0752(11) Uani d S 1 . . O O2W 0.5000 0.4297(4) 0.2500 0.0459(6) Uani d S 1 . . O H1 0.2649(9) 0.405(3) 0.334(2) 0.050(7) Uiso d . 1 . . H H2 0.3272(8) 0.295(3) 0.226(2) 0.045(7) Uiso d . 1 . . H H3 0.4051(8) 0.257(3) 0.310(2) 0.041(7) Uiso d . 1 . . H H5 0.3495(8) 0.445(3) 0.5977(19) 0.035(6) Uiso d . 1 . . H H7 0.5424(8) 0.167(3) 0.388(2) 0.043(7) Uiso d . 1 . . H H9 0.5888(7) 0.249(3) 0.6723(18) 0.029(6) Uiso d . 1 . . H H10 0.6692(8) 0.199(3) 0.737(2) 0.042(6) Uiso d . 1 . . H H12 0.7015(9) 0.010(3) 0.424(2) 0.044(7) Uiso d . 1 . . H H13 0.6202(8) 0.050(3) 0.3637(19) 0.035(6) Uiso d . 1 . . H H1N2 0.4706(9) 0.276(4) 0.400(2) 0.052(8) Uiso d . 1 . . H H1O2 0.7563(11) 0.039(5) 0.569(3) 0.081(11) Uiso d . 1 . . H H1W1 0.5008(18) 0.107(6) 0.694(3) 0.146(19) Uiso d . 1 . . H H1W2 0.5197(10) 0.506(4) 0.286(2) 0.071(10) 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 O1 0.0303(8) 0.0876(14) 0.0258(8) 0.0040(8) -0.0006(6) -0.0052(8) O2 0.0250(8) 0.0814(14) 0.0427(10) 0.0112(8) -0.0056(7) -0.0091(10) N1 0.0255(9) 0.0523(13) 0.0400(11) 0.0081(8) 0.0003(7) -0.0023(10) N2 0.0204(8) 0.0518(12) 0.0266(9) 0.0055(8) -0.0023(7) 0.0019(9) N3 0.0225(8) 0.0446(11) 0.0306(9) 0.0031(8) -0.0029(7) 0.0022(8) C1 0.0267(10) 0.0548(16) 0.0415(13) 0.0070(10) -0.0075(9) -0.0048(11) C2 0.0338(11) 0.0520(16) 0.0306(11) 0.0047(10) -0.0040(9) -0.0049(11) C3 0.0264(10) 0.0462(14) 0.0307(11) 0.0042(9) 0.0031(8) -0.0034(10) C4 0.0227(9) 0.0312(11) 0.0273(10) 0.0016(8) -0.0004(7) 0.0016(8) C5 0.0280(10) 0.0437(13) 0.0284(11) 0.0032(9) 0.0012(8) -0.0027(10) C6 0.0224(9) 0.0370(12) 0.0277(10) 0.0003(8) -0.0003(7) 0.0032(9) C7 0.0252(9) 0.0367(12) 0.0295(11) 0.0003(9) -0.0005(8) 0.0013(9) C8 0.0210(9) 0.0322(11) 0.0303(10) 0.0018(8) 0.0008(7) 0.0020(9) C9 0.0270(10) 0.0412(13) 0.0296(11) 0.0053(9) 0.0062(8) -0.0044(10) C10 0.0296(10) 0.0449(14) 0.0278(11) 0.0026(9) -0.0014(8) -0.0026(10) C11 0.0229(9) 0.0416(13) 0.0336(11) 0.0031(9) -0.0020(8) 0.0029(10) C12 0.0255(10) 0.0436(14) 0.0311(11) 0.0056(9) 0.0059(8) -0.0029(10) C13 0.0280(10) 0.0376(13) 0.0274(11) 0.0009(9) -0.0016(8) -0.0013(9) O1W 0.124(3) 0.051(2) 0.0496(19) 0.000 -0.0203(19) 0.000 O2W 0.0506(15) 0.0480(16) 0.0387(14) 0.000 -0.0084(11) 0.000 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 C6 . 1.226(2) yes O2 C11 . 1.354(2) yes O2 H1O2 . 0.89(3) ? N1 C5 . 1.337(3) yes N1 C1 . 1.338(3) yes N2 C6 . 1.342(3) yes N2 N3 . 1.389(2) yes N2 H1N2 . 0.86(3) ? N3 C7 . 1.275(3) yes C1 C2 . 1.370(3) ? C1 H1 . 0.98(2) ? C2 C3 . 1.382(3) ? C2 H2 . 0.97(2) ? C3 C4 . 1.385(3) ? C3 H3 . 0.96(2) ? C4 C5 . 1.383(3) ? C4 C6 . 1.499(3) ? C5 H5 . 0.94(2) ? C7 C8 . 1.462(3) ? C7 H7 . 0.98(2) ? C8 C13 . 1.391(3) ? C8 C9 . 1.402(3) ? C9 C10 . 1.377(3) ? C9 H9 . 0.94(2) ? C10 C11 . 1.394(3) ? C10 H10 . 1.01(2) ? C11 C12 . 1.391(3) ? C12 C13 . 1.383(3) ? C12 H12 . 0.99(2) ? C13 H13 . 0.99(2) ? O1W H1W1 . 0.85(4) ? O2W H1W2 . 0.89(3) ?