#------------------------------------------------------------------------------ #$Date: 2014-07-12 07:06:18 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/58/7205837.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_7205837 loop_ _publ_author_name 'Pogorzelec-Glaser, Katarzyna' 'Pietraszko, Adam' 'Baran, Jan' 'Hilczer, Bo\.zena' 'Ma\/lecki, Jerzy' 'Po\/lomska, Maria' '\/Lawniczak, Pawe\/l' _publ_section_title ; Structure and molecular dynamics of bis-1H-1,2,4-triazole succinic acid complex crystals ; _journal_issue 11 _journal_name_full CrystEngComm _journal_page_first 3698 _journal_volume 13 _journal_year 2011 _chemical_formula_sum 'C8 H12 N6 O4' _chemical_formula_weight 256.24 _chemical_name_common Bis_1H-1,2,4-TriazoleSuccinic_Acid _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 111.89(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.2690(11) _cell_length_b 18.180(4) _cell_length_c 6.5540(13) _cell_measurement_temperature 12(2) _cell_volume 582.5(2) _computing_cell_refinement 'CRYSALIS VER 171.33.42' _computing_data_collection 'CRYSALIS VER 171.33.42' _computing_data_reduction 'CRYSALIS VER 171.33.42' _computing_molecular_graphics 'DIAMOND 3.1' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 12(2) _diffrn_measured_fraction_theta_full 0.980 _diffrn_measured_fraction_theta_max 0.980 _diffrn_measurement_device_type 'Xcalibur- Oxford Diffraction' _diffrn_measurement_method CCD _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0323 _diffrn_reflns_av_sigmaI/netI 0.0402 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 4492 _diffrn_reflns_theta_full 27.88 _diffrn_reflns_theta_max 27.88 _diffrn_reflns_theta_min 3.53 _exptl_absorpt_coefficient_mu 0.119 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'irregular cuboid' _exptl_crystal_F_000 268 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.377 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.070 _refine_ls_extinction_coef 0.0076(13) _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 1.134 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 1358 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0708 _refine_ls_R_factor_gt 0.0516 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1091 _refine_ls_wR_factor_ref 0.1146 _reflns_number_gt 1070 _reflns_number_total 1358 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0ce00866d.txt _[local]_cod_data_source_block p21c12c _[local]_cod_cif_authors_sg_H-M P2(1)/c _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. '_exptl_absorpt_correction_type' value 'NONE' changed to 'none' 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 1555 2011-01-17 13:19:09Z saulius ; _cod_database_code 7205837 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -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 _atom_site_disorder_assembly _atom_site_disorder_group O1 O 1.08312(12) 0.46822(4) 0.78859(10) 0.01154(17) Uani 1 1 d . . . O2 O 0.80716(13) 0.39095(4) 0.53988(10) 0.01176(17) Uani 1 1 d . . . C1 C 0.84660(18) 0.44998(5) 0.63591(14) 0.0092(2) Uani 1 1 d . . . C2 C 0.63224(18) 0.50944(5) 0.59388(15) 0.0109(2) Uani 1 1 d . . . N1 N 0.62189(15) 0.24741(4) 0.44916(12) 0.0106(2) Uani 1 1 d . . . N2 N 0.83346(15) 0.20098(4) 0.55748(13) 0.0113(2) Uani 1 1 d . . . C3 C 0.71228(18) 0.13626(5) 0.52303(15) 0.0110(2) Uani 1 1 d . . . N4 N 0.43871(15) 0.13854(4) 0.40064(12) 0.0112(2) Uani 1 1 d . . . C5 C 0.39103(18) 0.20990(5) 0.35833(15) 0.0112(2) Uani 1 1 d . . . HO1 H 1.212(3) 0.4278(9) 0.827(2) 0.054(5) Uiso 1 1 d . . . H21 H 0.606(2) 0.5177(6) 0.7353(17) 0.011(3) Uiso 1 1 d . . . H22 H 0.710(2) 0.5540(6) 0.5665(16) 0.012(3) Uiso 1 1 d . . . H1 H 0.655(2) 0.2940(7) 0.4566(19) 0.023(3) Uiso 1 1 d . . . H3 H 0.8098(19) 0.0931(6) 0.5873(16) 0.008(3) Uiso 1 1 d . . . H5 H 0.223(2) 0.2306(6) 0.2765(17) 0.014(3) Uiso 1 1 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 0.0082(3) 0.0099(3) 0.0136(3) -0.0016(2) 0.0007(2) 0.0012(2) O2 0.0109(3) 0.0096(3) 0.0139(3) -0.0011(2) 0.0036(2) -0.0004(2) C1 0.0086(4) 0.0098(4) 0.0094(3) 0.0017(3) 0.0037(3) -0.0004(3) C2 0.0099(4) 0.0090(4) 0.0134(4) -0.0010(3) 0.0040(3) -0.0005(3) N1 0.0084(3) 0.0078(3) 0.0141(3) 0.0003(3) 0.0025(3) 0.0012(3) N2 0.0098(3) 0.0115(4) 0.0123(3) 0.0007(3) 0.0040(2) 0.0011(3) C3 0.0099(4) 0.0122(4) 0.0103(3) -0.0008(3) 0.0031(3) 0.0001(4) N4 0.0106(3) 0.0110(4) 0.0115(3) 0.0009(3) 0.0037(3) 0.0001(3) C5 0.0090(4) 0.0120(4) 0.0122(4) -0.0005(3) 0.0035(3) 0.0001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 O1 HO1 112.3(8) . . ? O2 C1 O1 122.92(8) . . ? O2 C1 C2 124.17(8) . . ? O1 C1 C2 112.91(8) . . ? C1 C2 C2 112.60(10) . 3_666 ? C1 C2 H21 107.0(6) . . ? C2 C2 H21 112.5(6) 3_666 . ? C1 C2 H22 107.3(7) . . ? C2 C2 H22 111.6(5) 3_666 . ? H21 C2 H22 105.4(9) . . ? C5 N1 N2 110.46(8) . . ? C5 N1 H1 131.4(7) . . ? N2 N1 H1 118.0(7) . . ? C3 N2 N1 102.31(7) . . ? N2 C3 N4 114.33(8) . . ? N2 C3 H3 121.1(6) . . ? N4 C3 H3 124.5(6) . . ? C5 N4 C3 103.19(7) . . ? N1 C5 N4 109.71(8) . . ? N1 C5 H5 124.8(7) . . ? N4 C5 H5 125.5(7) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C1 1.3170(11) . ? O1 HO1 0.967(15) . ? O2 C1 1.2221(11) . ? C1 C2 1.5126(13) . ? C2 C2 1.5150(17) 3_666 ? C2 H21 0.999(12) . ? C2 H22 0.953(11) . ? N1 C5 1.3263(12) . ? N1 N2 1.3670(11) . ? N1 H1 0.863(12) . ? N2 C3 1.3175(12) . ? C3 N4 1.3641(12) . ? C3 H3 0.946(10) . ? N4 C5 1.3308(13) . ? C5 H5 0.928(10) . ? 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 HO1 N4 0.967(15) 1.640(15) 2.6059(11) 177.5(13) 4_666 N1 H1 O2 0.863(12) 1.929(12) 2.7719(11) 165.2(10) . C5 H5 N2 0.928(10) 2.370(10) 3.2900(15) 170.9(10) 4_465 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 C1 C2 C2 -4.58(17) . . . 3_666 ? O1 C1 C2 C2 175.56(10) . . . 3_666 ? C5 N1 N2 C3 0.21(11) . . . . ? N1 N2 C3 N4 -0.07(12) . . . . ? N2 C3 N4 C5 -0.10(12) . . . . ? N2 N1 C5 N4 -0.29(12) . . . . ? C3 N4 C5 N1 0.23(11) . . . . ? _journal_paper_doi 10.1039/c0ce00866d