#------------------------------------------------------------------------------ #$Date: 2014-07-12 07:06:18 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/20/58/7205836.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_7205836 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-Triazole_Succinic_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 113.85(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.3540(11) _cell_length_b 18.372(4) _cell_length_c 6.8327(14) _cell_measurement_temperature 293(2) _cell_volume 614.7(3) _computing_cell_refinement 'CRYSALIS VER 170.33.42' _computing_data_collection 'CRYSALIS VER 170.33.42' _computing_data_reduction 'CRYSALIS VER 170.33.42' _computing_molecular_graphics 'DIAMOND 3.1' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.974 _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 0.0768 _diffrn_reflns_av_sigmaI/netI 0.0722 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 5852 _diffrn_reflns_theta_full 25.32 _diffrn_reflns_theta_max 25.32 _diffrn_reflns_theta_min 3.26 _exptl_absorpt_coefficient_mu 0.113 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.384 _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 0.165 _refine_diff_density_min -0.125 _refine_diff_density_rms 0.036 _refine_ls_extinction_coef 0.0124(10) _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 1.179 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 108 _refine_ls_number_reflns 1097 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.179 _refine_ls_R_factor_all 0.1311 _refine_ls_R_factor_gt 0.0566 _refine_ls_shift/su_max 0.171 _refine_ls_shift/su_mean 0.030 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0782 _refine_ls_wR_factor_ref 0.0886 _reflns_number_gt 578 _reflns_number_total 1097 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c0ce00866d.txt _[local]_cod_data_source_block p21cc _[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. Automatic conversion script Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 614.7(2) _cod_database_code 7205836 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 1.07950(15) 0.46668(4) 0.78915(13) 0.0655(3) Uani 1 1 d . . . O2 O 0.79552(16) 0.39051(4) 0.55199(12) 0.0692(3) Uani 1 1 d . . . C1 C 0.8409(2) 0.44894(6) 0.64062(17) 0.0464(4) Uani 1 1 d . . . C2 C 0.6342(2) 0.50881(6) 0.59169(18) 0.0506(4) Uani 1 1 d . . . N1 N 0.62587(19) 0.24592(5) 0.46956(13) 0.0569(4) Uani 1 1 d . . . N2 N 0.83274(18) 0.19958(5) 0.57407(15) 0.0602(4) Uani 1 1 d . . . C3 C 0.7074(2) 0.13663(6) 0.53434(18) 0.0571(4) Uani 1 1 d . . . N4 N 0.43703(17) 0.14002(5) 0.41153(14) 0.0554(3) Uani 1 1 d . . . C5 C 0.3960(2) 0.21029(6) 0.37466(19) 0.0572(5) Uani 1 1 d . . . HO1 H 1.190(2) 0.4237(6) 0.8181(16) 0.099(4) Uiso 1 1 d . . . H21 H 0.6050(18) 0.5200(5) 0.7208(13) 0.052(3) Uiso 1 1 d . . . H22 H 0.7054(18) 0.5494(5) 0.5633(14) 0.062(3) Uiso 1 1 d . . . H1 H 0.658(2) 0.2917(6) 0.4803(15) 0.080(4) Uiso 1 1 d . . . H3 H 0.8147(19) 0.0871(6) 0.5959(14) 0.072(3) Uiso 1 1 d . . . H5 H 0.216(2) 0.2354(6) 0.2883(14) 0.078(4) 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 0.0413(4) 0.0435(4) 0.0877(6) -0.0079(4) 0.0013(4) 0.0074(4) O2 0.0626(5) 0.0403(4) 0.0850(5) -0.0119(4) 0.0095(4) 0.0064(4) C1 0.0372(6) 0.0350(6) 0.0614(7) 0.0006(5) 0.0142(5) 0.0002(5) C2 0.0404(7) 0.0364(6) 0.0669(7) -0.0043(6) 0.0132(5) 0.0044(6) N1 0.0501(6) 0.0344(5) 0.0747(6) -0.0028(5) 0.0133(5) -0.0046(5) N2 0.0371(5) 0.0484(6) 0.0788(7) -0.0050(5) 0.0066(5) -0.0016(5) C3 0.0439(7) 0.0436(7) 0.0702(8) -0.0005(6) 0.0090(6) 0.0023(6) N4 0.0358(5) 0.0441(5) 0.0713(6) -0.0011(5) 0.0062(5) -0.0078(5) C5 0.0417(7) 0.0504(7) 0.0659(8) 0.0026(6) 0.0077(6) 0.0021(6) 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 106.4(6) . . ? O2 C1 O1 122.99(10) . . ? O2 C1 C2 124.02(9) . . ? O1 C1 C2 112.99(9) . . ? C1 C2 C2 113.36(11) . 3_666 ? C1 C2 H21 109.0(5) . . ? C2 C2 H21 110.4(5) 3_666 . ? C1 C2 H22 108.6(6) . . ? C2 C2 H22 110.2(5) 3_666 . ? H21 C2 H22 105.0(8) . . ? C5 N1 N2 110.61(9) . . ? C5 N1 H1 130.6(7) . . ? N2 N1 H1 118.7(7) . . ? C3 N2 N1 101.85(9) . . ? N2 C3 N4 114.78(10) . . ? N2 C3 H3 121.5(5) . . ? N4 C3 H3 123.8(5) . . ? C5 N4 C3 102.60(9) . . ? N1 C5 N4 110.16(9) . . ? N1 C5 H5 122.7(6) . . ? N4 C5 H5 127.1(6) . . ? 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 1.3112(12) . ? O1 HO1 0.960(11) . ? O2 C1 1.2080(13) . ? C1 C2 1.4992(15) . ? C2 C2 1.5112(19) 3_666 ? C2 H21 0.978(10) . ? C2 H22 0.893(10) . ? N1 C5 1.3107(14) . ? N1 N2 1.3499(12) . ? N1 H1 0.855(11) . ? N2 C3 1.3093(15) . ? C3 N4 1.3494(14) . ? C3 H3 1.067(10) . ? N4 C5 1.3166(14) . ? C5 H5 1.015(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 0.960(11) 1.685(11) 2.6291(12) 167.1(9) 4_666 N1 H1 O2 0.855(11) 1.946(11) 2.7901(12) 169.0(9) . C5 H5 N2 1.015(10) 2.313(10) 3.3236(17) 173.5(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 -4.0(2) . . . 3_666 ? O1 C1 C2 C2 175.28(13) . . . 3_666 ? C5 N1 N2 C3 -0.43(14) . . . . ? N1 N2 C3 N4 0.34(15) . . . . ? N2 C3 N4 C5 -0.11(15) . . . . ? N2 N1 C5 N4 0.40(16) . . . . ? C3 N4 C5 N1 -0.17(15) . . . . ? _journal_paper_doi 10.1039/c0ce00866d