Structure of <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by combined X-ray powder diffraction, ^13^C solid-state NMR and molecular modelling
Hangan, Adriana; Borodi, Gheorghe; Filip, Xenia; Tripon, Carmen; Morari, Cristian; Oprean, Luminita; Filip, Claudiu; Acta Crystallographica Section B 66 (2010) 615–621; doi:10.1107/S0108768110039327

data_2104858
_publ_section_title
;
 Structure of
 <i>N</i>-(5-ethyl-[1,3,4]-thiadiazole-2-yl)toluenesulfonamide by
 combined X-ray powder diffraction, ^13^C solid-state NMR and molecular
 modelling
;
_journal_coeditor_code           ZB5014
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              615
_journal_page_last               621
_journal_paper_doi               10.1107/S0108768110039327
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'C11 H13 N3 O2 S2'
_chemical_formula_weight         283.26
_chemical_name_systematic        ' ?'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.5364(2)
_cell_length_b                   15.0148(3)
_cell_length_c                   21.3846(3)
_cell_measurement_temperature    293
_cell_volume                     2740.91(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  0.80327
_exptl_absorpt_correction_T_min  0.80215
_exptl_absorpt_process_details
;  GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =   0.84613E-01
Correction is refined.
;
_pd_block_id                     2010-07-29T11:19|LC|borodi|Bruker_D8_Advance
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        50.028
_pd_meas_2theta_range_min        3.543
_pd_meas_number_of_points        9298
_pd_meas_scan_method             cont
_pd_phase_name                   Lad1
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        50.02735
_pd_proc_2theta_range_min        3.54235
_pd_proc_info_datetime           2010-07-29T11:19:26
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;  GSAS Background function number 1 with 13 terms.
 Shifted Chebyshev function of 1st kind
   1:  234.111   2:  -260.100   3:  131.588   4:  -55.7401
   5:  25.3514   6:  -3.00434   7:  -4.08634   8:  13.0009
   9:  -2.47133  10:  -1.75930  11:  1.47926  12:  -3.75949
   13:  0.912415
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
 CW Profile function number 4 with 18 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
 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        0.0792
_pd_proc_ls_prof_wR_expected     0.0530
_pd_proc_ls_prof_wR_factor       0.1130
_pd_proc_number_of_points        9298
_pd_spec_mounting                'Bruker sample cup'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   2.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_restraints     48
_refine_ls_shift/su_max          1.02
_refine_ls_shift/su_mean         0.14
_reflns_number_total             237
_cod_data_source_file            zb5014.cif
_cod_data_source_block           LC_publ
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'../cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29 (40 times).

'_geom_angle_publ_flag' value 'N' changed to 'n'
according to '../cif_core.dic' dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (27 times).

Automatic conversion script
Id: cif_fix_enum 1534 2011-01-05 14:08:14Z adriana 
;
_cod_original_cell_volume        2740.91406
_cod_database_code               2104858