<i>N</i>,<i>N</i>'-Propylenedioxybis(2,4,6-trimethylbenzenesulfonamide): molecules of unexpected conformation form a molecular ladder built from two independent N—H···O=S hydrogen bonds
Wardell, Solange M. S. V.; Rangel e Silva, Marcus V. D.; Prado, Patricia F.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 60 (2004) o325–o327; doi:10.1107/S0108270104006109

data_2014010
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Propylenedioxybis(2,4,6-trimethylbenzenesulfonamide):
 molecules of unexpected conformation form a molecular ladder built
 from two independent N---H&#x00B7;&#x00B7;&#x00B7;O=S hydrogen bonds
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o325
_journal_page_last               o327
_journal_paper_doi               10.1107/S0108270104006109
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C21 H30 N2 O6 S2'
_chemical_formula_moiety         'C21 H30 N2 O6 S2'
_chemical_formula_sum            'C21 H30 N2 O6 S2'
_chemical_formula_weight         470.59
_chemical_melting_point          434
_chemical_name_systematic
;
1,3-Bis[(2,4,6-trimethylbenzenesulfonyl)aminooxy]propane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.1210(10)
_cell_angle_beta                 97.9630(10)
_cell_angle_gamma                99.0330(10)
_cell_formula_units_Z            2
_cell_length_a                   5.16890(10)
_cell_length_b                   14.3184(3)
_cell_length_c                   16.1506(4)
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.39
_cell_volume                     1152.75(4)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'frotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17653
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO--SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.3916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                4173
_reflns_number_total             5176
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1212.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2014010
_cod_database_fobs_code          2014010