#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012451.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012451 loop_ _publ_author_name 'Yatsenko, A. V.' 'Paseshnichenko, K. A.' 'Chernyshev, V. V.' 'Schenk, H.' _publ_section_title ; Powder diffraction study of the hydrogen bonds in nitroxoline and its hydrochloride ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o19 _journal_page_last o21 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'C9 H6 N2 O3' _chemical_formula_weight 190.16 _chemical_name_common nitroxoline _chemical_name_systematic ; 8-hydroxy-5-nitroquinoline ; _space_group_IT_number 43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 28.049(7) _cell_length_b 31.198(8) _cell_length_c 3.7270(10) _cell_measurement_reflns_used 26 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 16.39 _cell_measurement_theta_min 4.26 _cell_volume 3261.4(15) _computing_cell_refinement 'LSPAID (Visser, 1986)' _computing_data_collection 'local program' _computing_molecular_graphics 'PLATON (Spek, 2001)' _computing_publication_material 'PARST (Nardelli, 1983)' _computing_structure_refinement MRIA _computing_structure_solution 'MRIA (Zlokazov & Chernyshev, 1992)' _diffrn_ambient_temperature 295(2) _diffrn_measurement_device_type ; DRON-3M diffractometer (Burevestnik, Russia) ; _diffrn_radiation_monochromator 'Ni filtered' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 2 _diffrn_reflns_limit_l_min 0 _exptl_absorpt_coefficient_mu 1.016 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.104 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type fullcycle _refine_ls_number_constraints 0 _refine_ls_number_parameters 92 _refine_ls_number_restraints 11 _refine_ls_shift/su_max .045 _refine_ls_shift/su_mean .007 _refine_ls_structure_factor_coef Inet _refine_ls_weighting_scheme sigma _[local]_cod_data_source_file sk1513.cif _[local]_cod_data_source_block I _cod_database_code 2012451 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '1/4+x, 1/4-y, 1/4+z' '3/4-x, 3/4+y, 1/4+z' 'x, 1/2+y, 1/2+z' '-x, 1/2-y, 1/2+z' '1/4+x, 3/4-y, 3/4+z' '3/4-x, 1/4+y, 3/4+z' '1/2+x, y, 1/2+z' '1/2-x, -y, 1/2+z' '3/4+x, 1/4-y, 3/4+z' '1/4-x, 3/4+y, 3/4+z' '1/2+x, 1/2+y, z' '1/2-x, 1/2-y, z' '3/4+x, 3/4-y, 1/4+z' '1/4-x, 1/4+y, 1/4+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol N1 .04038(10) .45902(13) -.1163 .0660(13) Uiso 1 N C2 .03319(11) .41938(14) -.2495(14) .0660(13) Uiso 1 C C3 .07072(12) .38965(10) -.2867(15) .0660(13) Uiso 1 C C4 .11631(12) .39958(12) -.1868(13) .0660(13) Uiso 1 C C5 .16940(11) .45789(13) .0708(18) .0660(13) Uiso 1 C C6 .17411(10) .49972(14) .2017(18) .0660(13) Uiso 1 C C7 .13449(11) .52722(10) .2295(13) .0660(13) Uiso 1 C C8 .09105(12) .51330(14) .1169(16) .0660(13) Uiso 1 C C9 .08603(12) .46949(13) -.016(2) .0660(13) Uiso 1 C C10 .12520(12) .44153(12) -.0431(13) .0660(13) Uiso 1 C N5 .21257(11) .43142(12) .0490(19) .0929(12) Uiso 1 N O1 .21057(12) .39570(12) -.086(2) .0929(12) Uiso 1 O O2 .24904(11) .44491(12) .188(2) .0929(12) Uiso 1 O O8 .05370(8) .53875(12) .143(2) .0929(12) Uiso 1 O H2 .0001 .4114 -.3223 .101 Uiso 1 H H3 .0637 .3605 -.3851 .101 Uiso 1 H H4 .1423 .3779 -.2133 .101 Uiso 1 H H6 .2063 .5096 .2831 .101 Uiso 1 H H7 .1404 .5565 .3291 .101 Uiso 1 H H8 .0268 .5261 .0648 .101 Uiso 1 H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O .049 .032 'International Tables for X-Ray Crystallography (Vol. IV)' N N .031 .018 'International Tables for X-Ray Crystallography (Vol. IV)' C C .018 .009 'International Tables for X-Ray Crystallography (Vol. IV)' H H .000 .000 'International Tables for X-Ray Crystallography (Vol. IV)' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 N1 C9 117.3(3) no O1 N5 O2 121.8(4) no O1 N5 C5 119.8(4) no O2 N5 C5 118.3(4) no N1 C2 C3 121.9(3) no C2 C3 C4 121.5(3) no C3 C4 C10 118.1(3) no N5 C5 C6 117.8(3) no N5 C5 C10 120.4(4) no C6 C5 C10 121.8(3) no C5 C6 C7 121.3(3) no C6 C7 C8 119.3(4) no O8 C8 C7 119.8(4) no O8 C8 C9 120.8(3) no C7 C8 C9 119.3(3) no N1 C9 C8 113.9(3) no N1 C9 C10 124.1(4) no C8 C9 C10 122.0(3) no C4 C10 C5 126.6(3) no C4 C10 C9 117.2(3) no C5 C10 C9 116.2(4) no C8 O8 H8 112 no N1 C2 H2 118 no C3 C2 H2 120 no C2 C3 H3 119 no C4 C3 H3 119 no C3 C4 H4 120 no C10 C4 H4 122 no C5 C6 H6 119 no C7 C6 H6 120 no C6 C7 H7 117 no C8 C7 H7 124 no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 N5 1.224(6) no O2 N5 1.221(6) no O8 C8 1.318(5) no N1 C2 1.348(6) no N1 C9 1.373(5) no N5 C5 1.468(5) no C2 C3 1.410(5) no C3 C4 1.367(5) no C4 C10 1.436(6) no C5 C6 1.399(6) no C5 C10 1.406(5) no C6 C7 1.408(5) no C7 C8 1.360(5) no C8 C9 1.461(6) no C9 C10 1.406(5) no O8 H8 .900 no C2 H2 1.000 no C3 H3 1.000 no C4 H4 1.000 no C6 H6 1.000 no C7 H7 1.001 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O8 H8 N1 2_565 .90 2.05 2.811(5) 141 yes C6 H6 O2 10_565 1.00 2.42 3.304(7) 147 yes C3 H3 O2 15_454 1.00 2.59 3.472(6) 147 yes