#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006116.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_2006116 loop_ _publ_author_name 'Burd, Craig J.' 'Dobson, Allison J.' 'Gerkin, Roger E.' _publ_section_title ; \a and \b Phases of 4-Aminoquinoline-2-carboxylic Acid Monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 602 _journal_page_last 605 _journal_paper_doi 10.1107/S0108270197000565 _journal_volume 53 _journal_year 1997 _chemical_formula_iupac 'C10 H8 N2 O2, H2 O' _chemical_formula_moiety 'C10 H8 N2 O2 .H2 O' _chemical_formula_sum 'C10 H10 N2 O3' _chemical_formula_weight 206.20 _chemical_name_common '4-aminoquinoline-2-carboxylic acid monohydrate ' _chemical_name_systematic ' 4-aminoquinoline-2-carboxylic acid monohydrate' _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 94.640(10) _cell_angle_beta 96.480(10) _cell_angle_gamma 67.200(10) _cell_formula_units_Z 2 _cell_length_a 7.6020(10) _cell_length_b 8.6620(10) _cell_length_c 7.5050(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 17.3 _cell_measurement_theta_min 15.8 _cell_volume 452.30(11) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1989)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution DIRDIF _diffrn_ambient_temperature 296 _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2253 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.00 _diffrn_standards_decay_% -3.5 _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.107 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut plate' _exptl_crystal_F_000 216 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.34 _refine_diff_density_max 0.27 _refine_diff_density_min -0.17 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.30 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 176 _refine_ls_number_reflns 1774 _refine_ls_R_factor_obs .040 _refine_ls_shift/esd_max <0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/\sF^2^' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .055 _reflns_number_observed 1774 _reflns_number_total 2094 _reflns_observed_criterion 'I >\s~I~' _cod_data_source_file fr1021.cif _cod_data_source_block alpha _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 25 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\sF^2^' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\sF^2^'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 452.30(10) _cod_original_sg_symbol_H-M 'P -1 ' _cod_database_code 2006116 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z 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 .0779(8) .0289(5) .0374(6) -.0235(5) .0014(5) .0038(4) O2 .0652(8) .0433(6) .0314(5) -.0234(5) -.0066(5) .0139(4) O3 .0551(7) .0340(6) .0452(7) -.0174(5) .0043(5) .0040(5) N .0393(6) .0246(5) .0249(5) -.0141(5) .0000(4) .0026(4) N1 .0553(8) .0312(7) .0301(6) -.0226(6) -.0057(5) .0017(5) C2 .0296(7) .0271(7) .0263(6) -.0104(5) .0031(5) .0034(5) C3 .0354(7) .0297(7) .0239(6) -.0128(6) -.0003(5) .0034(5) C4 .0309(7) .0265(6) .0287(7) -.0120(5) .0029(5) -.0001(5) C5 .0401(8) .0276(7) .0336(7) -.0140(6) .0018(6) .0041(5) C6 .0437(8) .0303(7) .0337(7) -.0133(6) -.0014(6) .0092(6) C7 .0393(8) .0371(8) .0263(7) -.0133(6) -.0031(6) .0070(5) C8 .0406(8) .0308(7) .0292(7) -.0155(6) -.0022(6) .0019(5) C9 .0288(7) .0260(6) .0275(6) -.0108(5) .0020(5) .0034(5) C10 .0288(6) .0257(6) .0259(6) -.0107(5) .0025(5) .0018(5) C11 .0373(7) .0272(7) .0311(7) -.0117(5) .0014(5) .0066(5) 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_calc_flag _atom_site_calc_attached_atom O1 .3479(2) -.38140(10) .14380(10) .0473(3) Uani ? ? O2 .4004(2) -.27090(10) .41420(10) .0460(3) Uani ? ? O3 .2704(2) -.34990(10) -.2787(2) .0445(3) Uani ? ? N .2535(2) -.08760(10) -.0097(2) .0292(3) Uani ? ? N1 .3257(2) .3131(2) .2763(2) .0377(3) Uani ? ? C2 .3148(2) -.0993(2) .1653(2) .0276(3) Uani ? ? C3 .3371(2) .0340(2) .2624(2) .0297(3) Uani ? ? C4 .2990(2) .1857(2) .1814(2) .0285(3) Uani ? ? C5 .1843(2) .3447(2) -.1020(2) .0334(4) Uani ? ? C6 .1175(2) .3495(2) -.2789(2) .0361(4) Uani ? ? C7 .0937(2) .2101(2) -.3685(2) .0348(4) Uani ? ? C8 .1393(2) .0652(2) -.2807(2) .0334(4) Uani ? ? C9 .2073(2) .0581(2) -.0981(2) .0272(3) Uani ? ? C10 .2293(2) .1985(2) -.0055(2) .0267(3) Uani ? ? C11 .3579(2) -.2664(2) .2489(2) .0319(3) Uani ? ? H1 .246(3) -.176(2) -.078(2) .055(5) Uani ? ? H3 .383(2) .025(2) .389(2) .034(4) Uani ? ? H5 .206(2) .448(2) -.036(2) .043(4) Uani ? ? H6 .093(3) .452(2) -.342(2) .058(5) Uani ? ? H7 .038(2) .222(2) -.489(2) .043(4) Uani ? ? H8 .124(2) -.032(2) -.344(2) .047(5) Uani ? ? H1N .384(2) .300(2) .393(2) .047(5) Uani ? ? H2N .314(2) .414(2) .229(2) .042(4) Uani ? ? H1O .366(4) -.433(3) -.227(3) .087(8) Uani ? ? H2O .308(3) -.347(3) -.378(3) .068(7) Uani ? ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H 0 0 'Stewart, Davidson & Simpson (1965)' C .002 .002 'Cromer and Waber (1974)' N .004 .003 'Cromer and Waber (1974)' O .008 .006 'Cromer and Waber (1974)' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 0 1 2 1 0 2 0 -1 0 -3 2 4 1 -1 2 3 5 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 N C9 121.80(10) no N C2 C3 120.80(10) no C2 C3 C4 121.20(10) no N1 C4 C3 120.60(10) yes N1 C4 C10 121.70(10) yes C3 C4 C10 117.70(10) no C6 C5 C10 120.40(10) no C5 C6 C7 120.80(10) no C6 C7 C8 120.50(10) no C7 C8 C9 119.60(10) no N C9 C8 119.60(10) no N C9 C10 119.80(10) no C8 C9 C10 120.50(10) no C4 C10 C5 123.20(10) no C4 C10 C9 118.60(10) no C5 C10 C9 118.20(10) no N C2 C11 116.90(10) yes C3 C2 C11 122.40(10) yes C2 C11 O1 116.10(10) yes C2 C11 O2 116.00(10) yes O1 C11 O2 128.00(10) yes H1O O3 H2O 103(2) yes C2 N H1 122.0(10) no C9 N H1 116.0(10) no C2 C3 H3 120.5(9) no C4 C3 H3 118.3(9) no C4 N1 H1N 121.0(10) no C4 N1 H2N 125.0(10) no H1N N1 H2N 112.0(10) yes C10 C5 H5 118.8(9) no C6 C5 H5 120.7(9) no C5 C6 H6 118.0(10) no C7 C6 H6 121.0(10) no C6 C7 H7 117.9(9) no C8 C7 H7 121.0(10) no C7 C8 H8 120.0(10) no C9 C8 H8 120.0(10) no 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 N C2 ? ? 1.341(2) no N C9 ? ? 1.377(2) no N1 C4 ? ? 1.334(2) yes C2 C3 ? ? 1.372(2) no C3 C4 ? ? 1.405(2) no C4 C10 ? ? 1.439(2) no C5 C6 ? ? 1.365(2) no C5 C10 ? ? 1.415(2) no C6 C7 ? ? 1.398(2) no C7 C8 ? ? 1.369(2) no C8 C9 ? ? 1.406(2) no C9 C10 ? ? 1.409(2) no C2 C11 ? ? 1.526(2) yes C11 O1 ? ? 1.240(2) yes C11 O2 ? ? 1.246(2) yes N H1 ? ? .90(2) no C3 H3 ? ? .97(2) no C5 H5 ? ? 1.05(2) no C6 H6 ? ? .98(2) no C7 H7 ? ? .95(2) no C8 H8 ? ? .98(2) no N1 H1N ? ? .93(2) no N1 H2N ? ? .94(2) no O3 H1O ? ? .88(3) no O3 H2O ? ? .83(2) no