#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007009.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_2007009 loop_ _publ_author_name 'Dobson, A. J.' 'Gerkin, R. E.' _publ_section_title ; Complex Network of Hydrogen Bonds in 3-Aminopyrazole-4-carboxylic Acid ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 253 _journal_page_last 256 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C4 H5 N3 O2 ' _chemical_formula_sum 'C4 H5 N3 O2' _chemical_formula_weight 127.10 _chemical_name_common '3-aminopyrazole-4-carboxylic acid' _chemical_name_systematic ' ?' _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 90.000(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 4.7000(10) _cell_length_b 5.0228(8) _cell_length_c 10.8995(6) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 17.3 _cell_measurement_theta_min 9.9 _cell_volume 257.31(7) _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, 1995)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SHELXS86 (Sheldrick, 1985)' _diffrn_ambient_temperature 296 _diffrn_measurement_device_type AFC-5S _diffrn_measurement_method 'omega scans ' _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 0.012 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1324 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_theta_min 2.0 _diffrn_standards_decay_% '+-1.0 (average maximum relative intensity)' _diffrn_standards_interval_count 150 _diffrn_standards_number 6 _exptl_absorpt_coefficient_mu 0.134 _exptl_absorpt_correction_type none _exptl_crystal_colour 'very pale yellow' _exptl_crystal_density_diffrn 1.640 _exptl_crystal_density_meas none _exptl_crystal_description 'cut plate' _exptl_crystal_F_000 132 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.20 _refine_diff_density_min -0.22 _refine_ls_extinction_coef '4.9(19) \\times 10^-6^' _refine_ls_extinction_method 'Zachariasen (1963, 1968)' _refine_ls_goodness_of_fit_ref 3.57 _refine_ls_hydrogen_treatment 'H atoms fixed (see below)' _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1177 _refine_ls_R_factor_gt 0.040 _refine_ls_shift/su_max '< 0.01' _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 1/\s^2^(F^2^) _refine_ls_wR_factor_ref 0.082 _reflns_number_gt 1122 _reflns_number_total 1183 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file fg1359.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 ; _cod_original_cell_volume 257.32(8) _cod_database_code 2007009 loop_ _symmetry_equiv_pos_as_xyz x,y,z '-x, 1/2 +y, -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_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom O1 0.4826(3) 0.7204 0.82420(10) 0.0383(4) Uij ? ? O2 0.3876(3) 0.6344(5) 0.62640(10) 0.0412(4) Uij ? ? N1 -0.2054(3) 1.2444(5) 0.6635(2) 0.0433(5) Uij ? ? N2 -0.1466(4) 1.3077(4) 0.7820(2) 0.0421(5) Uij ? ? N3 0.1557(4) 1.1506(5) 0.9378(2) 0.0482(5) Uij ? ? C3 0.0592(4) 1.1451(5) 0.8202(2) 0.0354(5) Uij ? ? C4 0.1336(4) 0.9736(5) 0.7245(2) 0.0313(5) Uij ? ? C5 -0.0411(4) 1.0468(5) 0.6269(2) 0.0393(6) Uij ? ? C6 0.3444(4) 0.7639(5) 0.7232(2) 0.0344(5) Uij ? ? H1 -0.3430 1.3496 0.6279 0.0518 Uiso calc N1 H2 -0.2554 1.4323 0.8225 0.0501 Uiso calc N2 H3 0.1336 1.3068 0.9806 0.0576 Uiso calc N3 H4 0.3387 1.0875 0.9487 0.0576 Uiso calc N3 H5 -0.0444 0.9740 0.5447 0.0463 Uiso calc C5 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 0.0387(7) 0.0358(9) 0.0404(8) 0.0116(7) -0.0059(6) 0.0004(7) O2 0.0401(8) 0.0391(8) 0.0443(9) 0.0146(7) -0.0043(6) -0.0071(8) N1 0.0353(9) 0.0420(10) 0.0530(10) 0.0078(9) -0.0093(8) 0.0127(9) N2 0.0421(10) 0.0276(10) 0.0570(10) 0.0117(8) 0.0155(8) 0.0009(9) N3 0.0690(10) 0.0363(10) 0.0396(10) 0.0060(10) 0.0038(9) -0.0016(10) C3 0.0370(10) 0.0241(9) 0.0450(10) -0.0012(9) 0.0089(9) 0.0040(10) C4 0.0289(9) 0.0267(9) 0.0380(10) 0.0021(8) 0.0016(8) 0.0028(9) C5 0.0300(10) 0.0340(10) 0.0540(10) 0.0061(9) -0.0023(10) 0.0096(10) C6 0.0252(9) 0.0251(10) 0.0530(10) 0.0016(8) 0.0009(8) 0.0038(10) 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 .003 .002 'Creagh & McAuley (1992)' N .006 .003 'Creagh & McAuley (1992)' O .011 .006 'Creagh & McAuley (1992)' 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 N2 N1 C5 110.1(2) no N2 N1 H1 114 no C5 N1 H1 136 no N1 N2 C3 107.6(2) no N1 N2 H2 120 no C3 N2 H2 132 no C3 N3 H3 117 no C3 N3 H4 115 no H3 N3 H4 109 no N2 C3 N3 121.6(2) no N2 C3 C4 109.0(2) no N3 C3 C4 129.2(2) no C3 C4 C5 105.1(2) no C3 C4 C6 128.9(2) no C5 C4 C6 126.0(2) no N1 C5 C4 108.2(2) no N1 C5 H5 124 no C4 C5 H5 128 no O1 C6 O2 123.0(2) yes O1 C6 C4 117.2(2) yes O2 C6 C4 119.7(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C6 1.297(2) yes O2 C6 1.255(2) yes N1 N2 1.359(2) yes N1 C5 1.319(2) yes N1 H1 0.92 no N2 C3 1.332(2) yes N2 H2 0.92 no N3 C3 1.360(2) yes N3 H3 0.92 no N3 H4 0.92 no C3 C4 1.397(3) yes C4 C5 1.393(3) yes C4 C6 1.446(3) yes C5 H5 0.97 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 N1 H1 O2 1_465 0.92 1.91 2.768(2) 154 yes N2 H2 O1 1_465 0.92 1.90 2.747(2) 152 yes N3 H3 N3 2_557 0.92 2.37 3.207(2) 151 yes N3 H3 O1 2_657 0.92 2.82 3.121(2) 100 yes N3 H4 O1 ? 0.92 2.39 2.926(2) 117 yes N3 H4 O1 2_657 0.92 2.70 3.121(2) 109 yes