#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005607.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_2005607 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 'C2 H4 N4' _chemical_formula_weight 84.09 _chemical_name_systematic 1-Methyltetrazole _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 5.578(2) _cell_length_b 6.324(2) _cell_length_c 10.799(6) _cell_measurement_reflns_used 32 _cell_measurement_temperature 150.0(2) _cell_measurement_theta_max 22 _cell_measurement_theta_min 20 _cell_volume 380.9(3) _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 150.0(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 0.0498 _diffrn_reflns_av_sigmaI/netI 0.0229 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1774 _diffrn_reflns_theta_max 60.14 _diffrn_reflns_theta_min 8.12 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.918 _exptl_absorpt_correction_type none _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.466 _exptl_crystal_density_meas ? _exptl_crystal_description Needle _exptl_crystal_F_000 176 _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.199 _refine_diff_density_min -0.163 _refine_ls_extinction_coef 0.018(3) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1995)' _refine_ls_goodness_of_fit_all 1.138 _refine_ls_goodness_of_fit_obs 1.152 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 48 _refine_ls_number_reflns 314 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.138 _refine_ls_restrained_S_obs 1.152 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_obs 0.0353 _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^)+(0.0494P)^2^+0.0791P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.0825 _refine_ls_wR_factor_obs 0.0817 _reflns_number_observed 303 _reflns_number_total 314 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file cf1129.cif _[local]_cod_data_source_block II _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^)+(0.0494P)^2^+0.0791P] 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^)+(0.0494P)^2^+0.0791P] 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 2005607 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 0.0196(8) 0.0290(9) 0.0181(9) 0.000 -0.0024(5) 0.000 C1M 0.0281(12) 0.0430(12) 0.0219(11) 0.000 0.0055(8) 0.000 N2 0.0196(8) 0.0335(10) 0.0254(9) 0.000 -0.0017(6) 0.000 N3 0.0250(8) 0.0363(10) 0.0276(9) 0.000 0.0028(7) 0.000 N4 0.0304(9) 0.0393(10) 0.0212(9) 0.000 0.0015(6) 0.000 C5 0.0234(9) 0.0313(10) 0.0206(10) 0.000 -0.0021(7) 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 0.7935(2) 0.2500 0.53002(11) 0.0222(5) Uani d S N C1M 1 0.6392(4) 0.2500 0.6387(2) 0.0310(6) Uani d S C H1A 1 0.4716(41) 0.2500 0.6105(21) 0.035(5) Uiso d S H H1B 1 0.6769(24) 0.3734(26) 0.6883(15) 0.050(4) Uiso d . H N2 1 1.0334(3) 0.2500 0.54185(12) 0.0262(5) Uani d S N N3 1 1.1194(2) 0.2500 0.43009(14) 0.0296(5) Uani d S N N4 1 0.9395(3) 0.2500 0.34509(13) 0.0303(6) Uani d S N C5 1 0.7399(3) 0.2500 0.4099(2) 0.0251(5) Uani d S C H5 1 0.5817(33) 0.2500 0.3768(19) 0.028(5) 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 108.42(14) n C5 N1 C1M 130.78(15) n N2 N1 C1M 120.81(13) n N3 N2 N1 106.23(12) n N2 N3 N4 110.78(14) n C5 N4 N3 105.39(14) n N4 C5 N1 109.2(2) n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C5 1.331(2) n N1 N2 1.344(2) n N1 C1M 1.455(2) n N2 N3 1.299(2) n N3 N4 1.360(2) n N4 C5 1.315(2) n