Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic Characteristics, Molecular Packing, Hydrogen Bonds Networks
Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Raevsky, Oleg A.; Crystal Growth & Design 13 (2013) 4002–; doi:10.1021/cg400666v

data_4508171
_publ_section_title
;
 Sulfonamide Molecular Crystals: Structure, Sublimation Thermodynamic
 Characteristics, Molecular Packing, Hydrogen Bonds Networks
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4002
_journal_paper_doi               10.1021/cg400666v
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C12 H9 Br2 N O2 S '
_chemical_formula_sum            'C12 H9 Br2 N O2 S'
_chemical_formula_weight         391.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.513(13)
_cell_angle_beta                 83.589(13)
_cell_angle_gamma                71.110(12)
_cell_formula_units_Z            2
_cell_length_a                   8.0686(15)
_cell_length_b                   8.5141(14)
_cell_length_c                   10.573(2)
_cell_measurement_reflns_used    1408
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      3.0
_cell_volume                     672.6(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6542
_diffrn_reflns_theta_full        30.53
_diffrn_reflns_theta_max         30.53
_exptl_absorpt_coefficient_mu    6.191
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1548
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.0211
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    198.9000    199.3210    27.9062
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                1533
_reflns_number_total             3458
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg400666v_si_008.cif
_cod_data_source_block           '__BnzSO2COOEtb'
_cod_original_formula_sum        'C12 H9 Br2 N O2 S '
_cod_database_code               4508171