<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
Pagola, Silvina; Stephens, Peter W.; Journal of Applied Crystallography 43 (2010) 370–376; doi:10.1107/S0021889810005509

data_2300272
_publ_section_title
;
 <i>PSSP</i>, 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_paper_doi               10.1107/S0021889810005509
_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
_cod_data_source_file            hx5102.cif
_cod_data_source_block           3-amino-5-mercapto-1,2,4-triazole
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2300272