#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/84/1508496.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_1508496 loop_ _publ_author_name 'Laus, Gerhard' 'Kahlenberg, Volker' _publ_section_title ; Crystal Structures of 1-Hydroxyimidazole and Its Salts ; _journal_issue 4 _journal_name_full Crystals _journal_page_first 1492 _journal_page_last 1501 _journal_volume 2 _journal_year 2012 _chemical_absolute_configuration unk _chemical_formula_moiety 'C3 H4 N2 O' _chemical_formula_sum 'C3 H4 N2 O' _chemical_formula_weight 84.08 _chemical_name_systematic ; ? ; _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4 _audit_creation_date 2011-11-11T17:03:47-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.1024(3) _cell_length_b 8.2922(5) _cell_length_c 9.3064(6) _cell_measurement_reflns_used 1949 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 67.2857 _cell_measurement_theta_min 4.7478 _cell_volume 393.75(4) _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SIR2002 (Burla et al., 2003)' _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 10.3575 _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device_type 'Xcalibur, Ruby, Gemini ultra' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.1797945 _diffrn_orient_matrix_UB_12 0.1135719 _diffrn_orient_matrix_UB_13 -0.0863203 _diffrn_orient_matrix_UB_21 0.2373356 _diffrn_orient_matrix_UB_22 -0.0560447 _diffrn_orient_matrix_UB_23 0.0893154 _diffrn_orient_matrix_UB_31 0.0517274 _diffrn_orient_matrix_UB_32 -0.135793 _diffrn_orient_matrix_UB_33 -0.1093286 _diffrn_radiation_monochromator mirror _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.0241 _diffrn_reflns_av_unetI/netI 0.0197 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 2571 _diffrn_reflns_theta_full 67.4 _diffrn_reflns_theta_max 67.4 _diffrn_reflns_theta_min 7.15 _exptl_absorpt_coefficient_mu 0.937 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.86331 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET) (compiled Oct 25 2010,18:11:34) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.418 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'prismatic fragment' _exptl_crystal_F_000 176 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.139 _refine_diff_density_min -0.136 _refine_diff_density_rms 0.036 _refine_ls_extinction_coef 0.019(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 59 _refine_ls_number_reflns 690 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0315 _refine_ls_R_factor_gt 0.0301 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.0683P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0818 _refine_ls_wR_factor_ref 0.0829 _reflns_number_gt 663 _reflns_number_total 690 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file 1CCDC899476_crystals-02-01492-s001_DC228.cif _[local]_cod_data_source_block la212b_3_chateigner_1508496 _cod_database_code 1508496 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags O1 O 0.8551(3) 0.19373(14) 0.34503(12) 0.0447(4) Uani 1 1 d D N1 N 0.9139(2) 0.07604(15) 0.44384(14) 0.0332(4) Uani 1 1 d . N2 N 0.8995(3) -0.06177(16) 0.64252(13) 0.0349(4) Uani 1 1 d . C1 C 0.7857(3) 0.05420(18) 0.56723(17) 0.0345(4) Uani 1 1 d . H1 H 0.6352 0.113 0.5967 0.041 Uiso 1 1 calc R C2 C 1.1089(3) -0.11360(19) 0.56210(18) 0.0368(4) Uani 1 1 d . H2 H 1.2273 -0.1966 0.5893 0.044 Uiso 1 1 calc R C3 C 1.1207(3) -0.02832(19) 0.43809(18) 0.0376(4) Uani 1 1 d . H3 H 1.246 -0.0389 0.3632 0.045 Uiso 1 1 calc R H H 0.757(3) 0.145(2) 0.2802(15) 0.045 Uiso 1 1 d D loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0589(8) 0.0388(6) 0.0365(6) 0.0061(5) -0.0142(6) -0.0112(5) N1 0.0349(7) 0.0356(7) 0.0292(7) 0.0007(5) -0.0042(6) -0.0051(5) N2 0.0335(7) 0.0393(7) 0.0319(7) -0.0008(6) 0.0011(6) 0.0001(6) C1 0.0324(8) 0.0369(8) 0.0343(8) -0.0041(8) 0.0018(7) 0.0008(6) C2 0.0310(7) 0.0416(8) 0.0379(9) -0.0050(7) 0.0002(8) 0.0029(7) C3 0.0334(8) 0.0456(9) 0.0339(8) -0.0060(7) 0.0055(7) -0.0036(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle N1 O1 H 104.8(13) C1 N1 C3 109.07(13) C1 N1 O1 124.43(13) C3 N1 O1 126.34(13) C1 N2 C2 106.27(13) N2 C1 N1 109.82(14) N2 C1 H1 125.1 N1 C1 H1 125.1 C3 C2 N2 109.60(14) C3 C2 H2 125.2 N2 C2 H2 125.2 C2 C3 N1 105.25(13) C2 C3 H3 127.4 N1 C3 H3 127.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 N1 1.3740(17) O1 H 0.882(8) N1 C1 1.334(2) N1 C3 1.366(2) N2 C1 1.324(2) N2 C2 1.3734(19) C1 H1 0.95 C2 C3 1.355(3) C2 H2 0.95 C3 H3 0.95 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H N2 0.882(8) 1.660(8) 2.5371(17) 172.5(18) 2_654 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C2 N2 C1 N1 0.28(17) C3 N1 C1 N2 -0.48(17) O1 N1 C1 N2 -176.05(12) C1 N2 C2 C3 0.02(18) N2 C2 C3 N1 -0.30(17) C1 N1 C3 C2 0.47(16) O1 N1 C3 C2 175.94(13) _journal_paper_doi 10.3390/cryst2041492