Contrasting Solid-State Structures of Trithiocyanuric Acid and Cyanuric Acid
Guo, Fang; Cheung, Eugene Y.; Harris, Kenneth D. M.; Pedireddi, V. R.; Crystal Growth & Design 6 (2006) 846–; doi:10.1021/cg0601094

data_4504826
_publ_section_title
;
 Contrasting Solid-State Structures of Trithiocyanuric Acid and Cyanuric
 Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              846
_journal_paper_doi               10.1021/cg0601094
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C H N S'
_chemical_formula_weight         59.09
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2005-10-06T11:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-10-06T11:54  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                102.990(6)
_cell_angle_beta                 92.874(6)
_cell_angle_gamma                110.470(4)
_cell_formula_units_Z            6
_cell_length_a                   5.8571(4)
_cell_length_b                   7.04750(25)
_cell_length_c                   8.7999(6)
_cell_volume                     328.28(4)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2005-10-06T11:54|NEW||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        69.9332
_pd_meas_2theta_range_min        8.043
_pd_meas_number_of_points        3707
_pd_phase_name                   TTCA
_pd_proc_2theta_range_inc        0.0167
_pd_proc_2theta_range_max        69.92647
_pd_proc_2theta_range_min        8.03627
_pd_proc_info_datetime           2005-10-06T11:54:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  3 terms.
 Cosine Fourier series
      1:    1.00000     2:    0.00000     3:    0.00000    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.372 Frac     0.063  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.918 Frac     0.063  h= 0.000  k= 1.000  l= 0.000
 AXIS  3 Ratio=     1.346 Frac     0.125  h= 1.000  k= 0.000  l= 0.000
 AXIS  4 Ratio=     0.784 Frac     0.250  h= 1.000  k= 2.000  l= 1.000
 AXIS  5 Ratio=     1.144 Frac     0.500  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.80263, Max=   2.20255
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0206
_pd_proc_ls_prof_wR_expected     0.0052
_pd_proc_ls_prof_wR_factor       0.0304
_pd_proc_number_of_points        3707
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   5.90
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_restraints     39
_refine_ls_R_Fsqd_factor
;
;
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_number_observed          0
_cod_data_source_file            cg0601094si20060228_053714.cif
_cod_data_source_block           NEW_publ
_cod_original_cell_volume        328.283(23)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4504826
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000