1,1'-Sulfonyldiimidazole
Patel, Urmila H.; Patel, Bharat D.; Modh, Rajesh D.; Patel, Pinal D.; Acta Crystallographica Section E 63 (2007) o3598–o3599; doi:10.1107/S160053680703543X

data_2214587
_publ_contact_author_address
;
Department of Physics
Sardar Patel University
Vallabh Vidya Nagar
Gujarat 388 120
India
;
_publ_contact_author_email       u_h_patel@yahoo.com
_publ_contact_author_fax         091-2692-236475
_publ_contact_author_name        'Dr Urmila H. Patel'
_publ_contact_author_phone       091-2692-226843
_publ_section_title
;
 1,1'-Sulfonyldiimidazole
;
_journal_coeditor_code           CI2410
_journal_date_accepted           2007-07-19
_journal_date_recd_electronic    2007-06-30
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3598
_journal_page_last               o3599
_journal_paper_category          QO
_journal_paper_doi               10.1107/S160053680703543X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C6 H6 N4 O2 S'
_chemical_formula_moiety         'C6 H6 N4 O2 S'
_chemical_formula_sum            'C6 H6 N4 O2 S'
_chemical_formula_weight         198.21
_chemical_name_systematic
;
1,1' sulfonyldiimidazole
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.285(2)
_cell_length_b                   11.012(4)
_cell_length_c                   20.646(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35
_cell_measurement_theta_min      25
_cell_volume                     1656.3(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      1.557
_exptl_crystal_density_method    'flotation method'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.259
_refine_ls_extinction_coef       0.0087(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001Fc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.028P)^2^+0.9166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                1064
_reflns_number_total             1459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2410.cif
_cod_data_source_block           I
_cod_database_code               2214587
_cod_database_fobs_code          2214587