#------------------------------------------------------------------------------
#$Date: 2017-10-13 07:28:26 +0200 (vie 13 de oct de 2017) $
#$Revision: 201972 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/34/2103408.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_2103408
loop_
_publ_author_name
'Tremayne, Maryjane'
'Seaton, Colin C.'
'Glidewell, Christopher'
_publ_section_title
;
 Structures of three substituted arenesulfonamides from X-ray powder
 diffraction data using the differential evolution technique
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              823
_journal_page_last               834
_journal_paper_doi               10.1107/S0108768102011928
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C7 H9 N O2 S'
_chemical_formula_sum            'C7 H9 N O2 S'
_chemical_formula_weight         171.22
_chemical_name_systematic        '  ortho-toluenesulfonamide'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.7407(8)
_cell_length_b                   18.7407(8)
_cell_length_c                   9.1004(4)
_cell_measurement_temperature    273
_cell_volume                     3196.2(2)
_computing_data_collection       'Diffrac-AT (Siemens)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'POSSUM (Seaton et al. 2002)'
_diffrn_ambient_temperature      273
_diffrn_measurement_device       'position sensitive detector'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   3.417
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     46
_refine_ls_number_reflns         187
_refine_ls_number_restraints     39
_cod_data_source_file            bm0052.cif
_cod_data_source_block           otols
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3196.2(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2103408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'3/4-y, 1/4+x,1/4+z'
'-x, 1/2-y, z'
'1/4+y, 1/4-x, 1/4+z'
'-x, -y, -z'
'3/4+y, 1/4-x,1/4-z'
'x,1/2+y, -z'
1/4-y,1/4+x,1/4-z
'1/2+x, 1/2+y, 1/2+z'
'1/4-y, 3/4+x,3/4+z'
'1/2-x, -y, 1/2+z'
'3/4+y, 3/4-x, 3/4+z'
'1/2-x, 1/2-y, 1/2-z'
'1/4+y, 3/4-x,3/4-z'
'1/2+x,y, 1/2-z'
3/4-y,3/4+x,3/4-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_thermal_displace_type
_atom_site_occupancy
S1 0.3646(4) 0.6256(4) 0.7649(7) 0.028(3) Uiso 1
N1 0.4060(7) 0.5904(7) 0.6290(10) 0.020(9) Uiso 1
O11 0.2905(6) 0.6025(7) 0.7480(10) 0.064(5) Uiso 1
O12 0.3800(9) 0.7016(5) 0.758(2) 0.063(5) Uiso 1
C1 0.4016(6) 0.5867(8) 0.9270(10) 0.020(4) Uiso 1
C2 0.4661(8) 0.6090(10) 0.989(2) 0.020(4) Uiso 1
C3 0.4914(8) 0.5790(10) 1.122(2) 0.020(4) Uiso 1
C4 0.4440(9) 0.5410(10) 1.2120(10) 0.020(4) Uiso 1
C5 0.3750(10) 0.5280(10) 1.154(2) 0.020(4) Uiso 1
C6 0.3519(7) 0.5500(10) 1.014(2) 0.020(4) Uiso 1
C7 0.5200(8) 0.6510(10) 0.902(2) 0.0750(10) Uiso 1
H3 0.542(3) 0.598(5) 1.171(6) 0.05 Uiso 1
H4 0.464(2) 0.512(5) 1.307(7) 0.05 Uiso 1
H5 0.340(3) 0.494(6) 1.221(7) 0.05 Uiso 1
H6 0.2947(8) 0.561(4) 0.997(6) 0.05 Uiso 1
H11 0.3873 0.5427 0.5790 0.05 Uiso 1
H12 0.4540 0.6026 0.5809 0.05 Uiso 1
H71 0.4905 0.6749 0.8246 0.05 Uiso 1
H72 0.5400 0.6850 0.9758 0.05 Uiso 1
H73 0.5570 0.6174 0.8633 0.05 Uiso 1
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'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
C2 C1 C6 119.0(10)
C2 C1 S1 123.0(10)
C6 C1 S1 114.0(10)
C1 C2 C3 121.0(10)
C1 C2 C7 122.0(10)
C3 C2 C7 116.0(10)
C2 C3 C4 119.0(10)
C3 C4 C5 117.0(10)
C4 C5 C6 125.0(10)
C1 C6 C5 116.0(10)
C1 S1 N1 106.0(10)
C1 S1 O11 110.0(10)
C1 S1 O12 111.0(10)
N1 S1 O11 105.0(10)
N1 S1 O12 106.0(10)
O11 S1 O12 118.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.397(8)
C1 C6 1.406(8)
C1 S1 1.783(7)
C2 C3 1.418(8)
C2 C7 1.506(8)
C3 C4 1.397(8)
C4 C5 1.407(8)
C5 C6 1.410(8)
S1 N1 1.599(7)
S1 O11 1.463(7)
S1 O12 1.454(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6658
