#------------------------------------------------------------------------------ #$Date: 2010-05-03 17:17:12 +0100 (Mon, 03 May 2010) $ #$Revision: 1146 $ #$URL: svn://www.crystallography.net/cod/cif/2/2300272.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_2300272 loop_ _publ_author_name 'Pagola, Silvina' 'Stephens, Peter W.' _publ_section_title ; PSSP, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data ; _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 370 _journal_page_last 376 _journal_volume 43 _journal_year 2010 _chemical_formula_moiety 'C2 H4 N4 S' _chemical_formula_sum 'C2 H4 N4 S' _chemical_formula_weight 116.16 _chemical_name_systematic ' 3-amino-5-mercapto-1,2,4-triazole' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90.0 _cell_angle_beta 102.126(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 9.8490(2) _cell_length_b 12.3828(2) _cell_length_c 3.99952(7) _cell_measurement_temperature 298 _cell_volume 476.891(15) _diffrn_measurement_device_type 'Huber adapted' _diffrn_radiation_polarisn_ratio 0.97 _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 1.1497 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_max 3 _exptl_absorpt_coefficient_mu 2.393 _exptl_absorpt_correction_type none _exptl_crystal_density_diffrn 1.618 _exptl_crystal_F_000 240.0 _pd_char_colour white _pd_char_particle_morphology powder _pd_proc_info_excluded_regions ; Excluded due to narrow impurity peaks: 23.43-23.65; 33.44-33.59; 41.298-41.4215; 54.2-54.3; 59.84-60.02 degrees. Also 64.40-64.56 degrees. ; _pd_proc_ls_background_function ; GSAS Background function number 2 with 36 terms. ; _pd_proc_ls_peak_cutoff 0.00900 _pd_proc_ls_pref_orient_corr none _pd_proc_ls_profile_function ; Pseudovoigt profile function as parameterized in P. Thompson et al. J. Appl. Cryst. 20 (1987) 79-83, with asymmetry correction of L. W. Finger et al. J. Appl. Cryst.27 (1994) 892-900, and microstrain broadening by P. W. Stephens, J. Appl. Cryst. 32 (1999) 281-289. ; _pd_proc_ls_prof_R_factor 0.0586 _pd_proc_ls_prof_wR_expected 0.0494 _pd_proc_ls_prof_wR_factor 0.0622 _refine_diff_density_max 0.293 _refine_diff_density_min -0.304 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.27 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 94 _refine_ls_number_restraints 34 _refine_ls_R_Fsqd_factor 0.06619 _refine_ls_R_I_factor 0.0491 _refine_ls_shift/su_max 0.11 _refine_ls_shift/su_mean 0.02 _reflns_number_total 398 _[local]_cod_data_source_file hx5102.cif _[local]_cod_data_source_block 3-amino-5-mercapto-1,2,4-triazole _[local]_cod_cif_authors_sg_H-M 'P 21/a' _cod_database_code 2300272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x+1/2,+y+1/2,-z -1 -x,-y,-z -2 +x+1/2,-y+1/2,+z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_U_iso_or_equiv _atom_site_symmetry_multiplicity S S1 -0.7659(6) -0.5256(5) -1.005(2) 1.0 Uiso 0.033(2) 4 N N1 -1.0160(9) -0.6233(9) -1.254(5) 1.0 Uiso 0.038(8) 4 N N2 -1.0535(8) -0.724(1) -1.414(1) 1.0 Uiso 0.043(7) 4 C C3 -0.9458(9) -0.772(1) -1.480(5) 1.0 Uiso 0.04(1) 4 N N3 -0.952(1) -0.865(1) -1.648(5) 1.0 Uiso 0.053(8) 4 N N4 -0.8263(9) -0.715(1) -1.354(4) 1.0 Uiso 0.026(6) 4 C C5 -0.8741(7) -0.6254(9) -1.223(5) 1.0 Uiso 0.036(9) 4 H H1 -0.843 -0.449 -0.90 1.0 Uiso 0.039 4 H H3A -1.031 -0.896 -1.72 1.0 Uiso 0.06 4 H H3B -0.877 -0.895 -1.67 1.0 Uiso 0.06 4 H H2 -1.138 -0.746 -1.48 1.0 Uiso 0.052 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 C5 N1 114.2(11) 1_555 . 1_555 n N4 C5 S1 123.3(7) 1_555 . 1_555 n N1 C5 S1 122.3(10) 1_555 . 1_555 n C5 N4 C3 102.9(9) 1_555 . 1_555 n C5 N1 N2 100.8(10) 1_555 . 1_555 n N4 C3 N2 111.5(12) 1_555 . 1_555 n N4 C3 N3 125.2(10) 1_555 . 1_555 n N2 C3 N3 123.4(11) 1_555 . 1_555 n N1 N2 C3 110.5(9) 1_555 . 1_555 n N1 N2 H2 124 1_555 . 1_555 n C3 N2 H2 125 1_555 . 1_555 n C3 N3 H3A 120 1_555 . 1_555 n C3 N3 H3B 119 1_555 . 1_555 n H3A N3 H3B 121 1_555 . 1_555 n C5 S1 H1 109.4 1_555 . 1_555 n loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag C5 N4 1.353(17) . 1_555 n C5 S1 1.742(15) . 1_555 n N1 C5 1.377(13) . 1_555 n N1 N2 1.415(17) . 1_555 n C3 N4 1.374(17) . 1_555 n C3 N3 1.33(2) . 1_555 n N2 C3 1.291(14) . 1_555 n N2 H2 0.863 . 1_555 n N3 H3A 0.86 . 1_555 n N3 H3B 0.85 . 1_555 n S1 H1 1.34 . 1_555 n