Synthesis of o-Sulfamidotriazobenzenes from 1,1'-Sulfonylbis(benzotriazole)
Alan R. Katritzky; Levan Khelashvili; Khanh N. B. Le; Prabhu P. Mohapatra; Peter J. Steel; Journal of Organic Chemistry 72 (2007) 5805–5808; doi:10.1021/jo0705723

data_4024064
_publ_section_title
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 Synthesis of o-Sulfamidotriazobenzenes from 1,1'-Sulfonylbis(benzotriazole)
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_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5805
_journal_page_last               5808
_journal_paper_doi               10.1021/jo0705723
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C12 H8 N6 O2 S'
_chemical_formula_sum            'C12 H8 N6 O2 S'
_chemical_formula_weight         300.30
_chemical_name_common            1
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8895(9)
_cell_length_b                   5.2252(2)
_cell_length_c                   14.8559(6)
_cell_measurement_reflns_used    8097
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.59
_cell_volume                     1221.62(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12281
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+1.9700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0647
_refine_ls_wR_factor_ref         0.0680
_reflns_number_gt                936
_reflns_number_total             1044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0705723si20070322_101416.cif
_cod_data_source_block           3l35
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4024064