#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/37/2013729.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_2013729 loop_ _publ_author_name 'Natalya Fridman' 'Moshe Kapon' 'Menahem Kaftory' _publ_section_title ; Two dimorphs of 5-methylsulfanyl-1H-tetrazole ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o47 _journal_page_last o49 _journal_paper_doi 10.1107/S0108270103022704 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'C2 H4 N4 S' _chemical_formula_moiety 'C2 H4 N4 S' _chemical_formula_sum 'C2 H4 N4 S' _chemical_formula_weight 116.15 _chemical_name_systematic ; 5-Methylsulfanyl-1H-tetrazole (\a-form) ; _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 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 96.98(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.0410(10) _cell_length_b 6.5470(10) _cell_length_c 7.2470(10) _cell_measurement_reflns_used 828 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.50 _cell_measurement_theta_min 2.83 _cell_volume 237.40(7) _computing_cell_refinement 'Denzo SMN (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Nonius, 2000)' _computing_data_reduction 'Denzo SMN' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 95 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f scan' _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 0.0149 _diffrn_reflns_av_sigmaI/netI 0.0305 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 828 _diffrn_reflns_theta_full 25.50 _diffrn_reflns_theta_max 25.50 _diffrn_reflns_theta_min 2.83 _exptl_absorpt_coefficient_mu 0.536 _exptl_absorpt_correction_type none _exptl_absorpt_process_details none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.625 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 120 _exptl_crystal_size_max 0.51 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.188 _refine_diff_density_min -0.280 _refine_ls_extinction_coef 2.18(12) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.100 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 51 _refine_ls_number_reflns 479 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.100 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0293 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0679 _refine_ls_wR_factor_ref 0.0693 _reflns_number_gt 419 _reflns_number_total 479 _reflns_threshold_expression I>2\s(I) _cod_data_source_file av1152.cif _cod_data_source_block Ia _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 2013729 _cod_database_fobs_code 2013729 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 0.90212(10) 0.2500 0.36836(7) 0.0404(3) Uani d S 1 . . S N1 0.6360(3) 0.2500 0.0208(3) 0.0393(5) Uani d S 1 . . N H1N 0.4801 0.2500 0.0575 0.059 Uiso calc SPR 0.50 . . H N2 0.6903(4) 0.2500 -0.1592(3) 0.0455(5) Uani d S 1 . . N N3 0.9450(4) 0.2500 -0.1599(3) 0.0422(5) Uani d S 1 . . N N4 1.0634(4) 0.2500 0.0187(3) 0.0347(5) Uani d S 1 . . N H4N 1.2325 0.2500 0.0543 0.052 Uiso calc SPR 0.50 . . H C1 0.8695(4) 0.2500 0.1291(3) 0.0307(5) Uani d S 1 . . C C2 1.2587(4) 0.2500 0.4184(3) 0.0420(6) Uani d S 1 . . C H21 1.333(3) 0.133(3) 0.368(2) 0.063(5) Uiso d . 1 . . H H22 1.301(4) 0.2500 0.555(4) 0.048(7) Uiso d S 1 . . H 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 S1 0.0264(4) 0.0652(5) 0.0300(4) 0.000 0.0045(2) 0.000 N1 0.0309(11) 0.0494(10) 0.0361(12) 0.000 -0.0019(8) 0.000 N2 0.0401(12) 0.0602(11) 0.0343(11) 0.000 -0.0032(9) 0.000 N3 0.0432(12) 0.0512(10) 0.0321(11) 0.000 0.0039(9) 0.000 N4 0.0337(9) 0.0382(9) 0.0328(11) 0.000 0.0067(8) 0.000 C1 0.0277(10) 0.0331(9) 0.0307(12) 0.000 0.0012(9) 0.000 C2 0.0275(12) 0.0608(14) 0.0365(15) 0.000 -0.0013(10) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 S1 C2 100.05(10) C1 N1 N2 107.34(18) C1 N1 H1N 126.3 N2 N1 H1N 126.3 N3 N2 N1 108.65(17) N2 N3 N4 108.69(19) C1 N4 N3 107.57(18) C1 N4 H4N 126.2 N3 N4 H4N 126.2 N1 C1 N4 107.8(2) N1 C1 S1 124.23(18) N4 C1 S1 128.01(17) S1 C2 H21 111.0(10) S1 C2 H22 106.9(14) H21 C2 H22 109.9(12) 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 S1 C1 . 1.722(2) ? S1 C2 . 1.790(2) ? N1 C1 . 1.333(3) ? N1 N2 . 1.365(3) ? N1 H1N . 0.8600 ? N2 N3 . 1.285(3) ? N3 N4 . 1.358(3) ? N4 C1 . 1.336(3) ? N4 H4N . 0.8600 ? C2 H21 . 0.946(18) ? C2 H22 . 0.99(3) ? 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 C1 N1 N2 N3 0.0 N1 N2 N3 N4 0.0 N2 N3 N4 C1 0.0 N2 N1 C1 N4 0.0 N2 N1 C1 S1 180.0 N3 N4 C1 N1 0.0 N3 N4 C1 S1 180.0 C2 S1 C1 N1 180.0 C2 S1 C1 N4 0.0