#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007064.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_2007064 loop_ _publ_author_name 'Borbulevych, O. Ya.' 'Shishkin, O. V.' 'Desenko, S. M.' 'Chernenko, V. N.' 'Orlov, V. D.' _publ_section_title ; 5-Amino-3-trifluoromethyl-1H-1,2,4-triazole ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 442 _journal_page_last 444 _journal_paper_doi 10.1107/S0108270197014443 _journal_volume 54 _journal_year 1998 _chemical_formula_sum 'C3 H3 F3 N4' _chemical_formula_weight 152.09 _chemical_name_systematic ; 3-Trifluoromethyl-5-amino-1H-1,2,4-triazole ; _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' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.29(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.629(3) _cell_length_b 9.599(3) _cell_length_c 6.739(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 11 _cell_measurement_theta_min 10 _cell_volume 558.2(4) _computing_cell_refinement P3 _computing_data_collection 'P3 (Siemens, 1989)' _computing_data_reduction 'PROFIT (Strel'tsov & Zavodnik, 1989)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1994)' _diffrn_ambient_temperature 153(2) _diffrn_measurement_device 'Siemens P3/PC' _diffrn_measurement_method \q/2\q _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 0.028 _diffrn_reflns_av_sigmaI/netI 0.0303 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4111 _diffrn_reflns_theta_max 32.97 _diffrn_reflns_theta_min 2.36 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.193 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.810 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 304 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.52 _refine_diff_density_min -0.38 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.059 _refine_ls_goodness_of_fit_obs 1.129 _refine_ls_hydrogen_treatment 'H atoms: see below' _refine_ls_matrix_type full _refine_ls_number_parameters 103 _refine_ls_number_reflns 1901 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.881 _refine_ls_restrained_S_obs 1.129 _refine_ls_R_factor_all 0.121 _refine_ls_R_factor_obs .067 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.5663P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.312 _refine_ls_wR_factor_obs .172 _reflns_number_observed 1538 _reflns_number_total 1960 _reflns_observed_criterion >2sigma(I) _cod_data_source_file bm1187.cif _cod_data_source_block cfp _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 1527 2010-12-29 10:47:43Z saulius 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.5663P] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.5663P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 558.1(4) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2007064 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_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 F(1) .0367(8) .0643(11) .0505(9) .0216(7) -.0071(7) .0125(8) F(2) .0367(8) .0577(11) .0735(12) .0189(7) -.0043(8) -.0365(9) F(3) .0295(7) .0420(8) .0996(15) .0043(6) .0259(8) .0191(9) N(1) .0221(6) .0111(6) .0293(7) .0014(4) .0006(5) .0004(5) N(2) .0223(6) .0127(6) .0280(7) -.0006(5) .0009(5) .0010(5) N(4) .0222(6) .0108(5) .0296(7) .0006(4) -.0008(5) -.0001(5) N(6) .0200(7) .0202(7) .0520(11) -.0015(6) .0011(7) .0016(7) C(3) .0189(6) .0143(6) .0232(7) .0019(5) -.0010(5) -.0003(5) C(5) .0204(7) .0130(6) .0254(7) -.0003(5) -.0028(6) .0000(5) C(7) .0229(7) .0231(8) .0344(9) .0035(6) -.0006(7) -.0003(7) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol F(1) .4137(2) .5546(2) .3474(3) .0505(5) Uani d . 1 . F F(2) .3389(2) .5015(2) .0569(3) .0560(5) Uani d . 1 . F F(3) .4449(2) .7002(2) .1133(4) .0570(6) Uani d . 1 . F N(1) .0069(2) .80168(15) .2637(2) .0208(3) Uani d . 1 . N H(1) -.039(4) .880(4) .269(5) .039(8) Uiso d . 1 . H N(2) .1621(2) .79978(14) .2214(2) .0210(3) Uani d . 1 . N N(4) .0699(2) .58089(14) .2610(2) .0209(3) Uani d . 1 . N N(6) -.1941(2) .6375(2) .3338(3) .0307(4) Uani d . 1 . N H(6A) -.219(4) .552(4) .311(5) .040(8) Uiso d . 1 . H H(6B) -.268(4) .691(3) .311(5) .035(8) Uiso d . 1 . H C(3) .1910(2) .6657(2) .2228(3) .0188(3) Uani d . 1 . C C(5) -.0462(2) .6711(2) .2853(3) .0196(3) Uani d . 1 . C C(7) .3485(2) .6073(2) .1851(3) .0268(4) Uani d . 1 . C 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' F F 0.0171 0.0103 '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_publ_flag C(5) N(1) N(2) 110.13(14) yes C(3) N(2) N(1) 101.41(13) yes C(5) N(4) C(3) 102.40(14) yes N(2) C(3) N(4) 116.4(2) yes N(2) C(3) C(7) 122.7(2) ? N(4) C(3) C(7) 120.8(2) ? N(4) C(5) N(1) 109.62(15) yes N(4) C(5) N(6) 125.6(2) yes N(1) C(5) N(6) 124.7(2) yes F(3) C(7) F(1) 107.2(2) ? F(3) C(7) F(2) 108.4(2) ? F(1) C(7) F(2) 105.5(2) ? F(3) C(7) C(3) 112.7(2) ? F(1) C(7) C(3) 112.6(2) ? F(2) C(7) C(3) 110.0(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F(1) C(7) . 1.327(3) yes F(2) C(7) . 1.335(3) yes F(3) C(7) . 1.313(3) yes N(1) C(5) . 1.343(2) yes N(1) N(2) . 1.371(2) yes N(2) C(3) . 1.311(2) yes N(4) C(5) . 1.335(2) yes N(4) C(3) . 1.351(2) yes N(6) C(5) . 1.357(2) yes C(3) C(7) . 1.493(3) yes 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 C(5) N(1) N(2) C(3) -0.6(2) N(1) N(2) C(3) N(4) 0.3(2) N(1) N(2) C(3) C(7) -179.6(2) C(5) N(4) C(3) N(2) 0.2(2) C(5) N(4) C(3) C(7) -180.0(2) C(3) N(4) C(5) N(1) -0.6(2) C(3) N(4) C(5) N(6) -177.6(2) N(2) N(1) C(5) N(4) 0.8(2) N(2) N(1) C(5) N(6) 177.9(2) N(2) C(3) C(7) F(3) -12.6(3) N(4) C(3) C(7) F(3) 167.6(2) N(2) C(3) C(7) F(1) 108.9(2) N(4) C(3) C(7) F(1) -70.9(2) N(2) C(3) C(7) F(2) -133.7(2) N(4) C(3) C(7) F(2) 46.5(3) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 311490 2 PubChem 350826