#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005606.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_2005606 loop_ _publ_author_name 'Palmer, M. H.' 'Parsons, S.' _publ_section_title ; 4-Methyl-1,2,4-triazole and 1-Methyltetrazole ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2818 _journal_page_last 2822 _journal_paper_doi 10.1107/S0108270196008232 _journal_volume 52 _journal_year 1996 _chemical_formula_sum 'C3 H5 N3' _chemical_formula_weight 83.10 _chemical_name_systematic 1-Methyl-1,3,4-triazole _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 10.933(2) _cell_length_b 6.4597(14) _cell_length_c 5.6849(9) _cell_measurement_reflns_used 36 _cell_measurement_temperature 150.0(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 20 _cell_volume 401.49(13) _computing_cell_refinement DIF4 _computing_data_collection 'DIF4 (Stoe & Cie, 1990a)' _computing_data_reduction 'REDU4 (Stoe & Cie, 1990b)' _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXTL (Sheldrick, 1995)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 150(2) _diffrn_measurement_device 'Stoe Stadi-4 diffractometer with Cryostream cooler (Cosier & Glazer, 1986)' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0508 _diffrn_reflns_av_sigmaI/netI 0.0371 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 833 _diffrn_reflns_theta_max 59.91 _diffrn_reflns_theta_min 8.11 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.789 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.375 _exptl_crystal_density_meas ? _exptl_crystal_description Block _exptl_crystal_F_000 176 _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.39 _exptl_crystal_size_min 0.31 _refine_diff_density_max 0.137 _refine_diff_density_min -0.187 _refine_ls_extinction_coef 0.021(4) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1995)' _refine_ls_goodness_of_fit_all 1.124 _refine_ls_goodness_of_fit_obs 1.138 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 326 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.124 _refine_ls_restrained_S_obs 1.138 _refine_ls_R_factor_all 0.0358 _refine_ls_R_factor_obs 0.0352 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0904 _refine_ls_wR_factor_obs 0.0896 _reflns_number_observed 315 _reflns_number_total 326 _reflns_observed_criterion >2sigma(I) _cod_data_source_file cf1129.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 'Orthorhombic' changed to 'orthorhombic' 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: '_exptl_crystal_density_meas' value 'Not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.1142P] 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^)+(0.0469P)^2^+0.1142P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2005606 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' 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 N1 0.0230(9) 0.0479(11) 0.0394(11) 0.000 -0.0023(7) 0.000 N2 0.0292(10) 0.0539(12) 0.0322(10) 0.000 -0.0041(8) 0.000 C3 0.0247(11) 0.0479(12) 0.0261(11) 0.000 -0.0001(8) 0.000 N4 0.0169(9) 0.0401(10) 0.0235(9) 0.000 -0.0005(6) 0.000 C4M 0.0200(11) 0.052(2) 0.0283(11) 0.000 -0.0026(8) 0.000 C5 0.0205(11) 0.0488(14) 0.0296(11) 0.000 0.0022(9) 0.000 loop_ _atom_site_label _atom_site_occupancy _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_type_symbol N1 1 0.6428(2) 0.2500 0.3876(3) 0.0368(6) Uani d S N N2 1 0.71478(15) 0.2500 0.1850(3) 0.0384(6) Uani d S N C3 1 0.8286(2) 0.2500 0.2567(4) 0.0329(6) Uani d S C H3 1 0.9008(23) 0.2500 0.1577(37) 0.038(6) Uiso d S H N4 1 0.83535(12) 0.2500 0.4929(3) 0.0268(6) Uani d S N C4M 1 0.9454(2) 0.2500 0.6395(3) 0.0335(7) Uani d S C H4A 1 0.9461(12) 0.3768(25) 0.7447(28) 0.042(4) Uiso d . H H4B 1 1.0192(22) 0.2500 0.5309(45) 0.044(6) Uiso d S H C5 1 0.7179(2) 0.2500 0.5649(4) 0.0330(6) Uani d S C H5 1 0.6973(20) 0.2500 0.7290(45) 0.040(6) Uiso d S H 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 '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 C5 N1 N2 106.5(2) n C3 N2 N1 106.2(2) n N2 C3 N4 111.3(2) n C3 N4 C5 104.5(2) n C3 N4 C4M 127.9(2) n C5 N4 C4M 127.6(2) n N1 C5 N4 111.5(2) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C5 1.300(3) n N1 N2 1.395(2) n N2 C3 1.309(3) n C3 N4 1.345(3) n N4 C5 1.348(2) n N4 C4M 1.463(2) n 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_publ_flag C5 N1 N2 C3 0.0 n N1 N2 C3 N4 0.0 n N2 C3 N4 C5 0.0 n N2 C3 N4 C4M 180.0 n N2 N1 C5 N4 0.0 n C3 N4 C5 N1 0.0 n C4M N4 C5 N1 180.0 n loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 66354