Sulfonamide Molecular Crystals: Thermodynamic and Structural Aspects
Perlovich, German L.; Ryzhakov, Alex M.; Tkachev, Valery V.; Hansen, Lars Kr.; Crystal Growth & Design 11 (2011) 1067–; doi:10.1021/cg1012389

data_4500187
_publ_section_title
;
 Sulfonamide Molecular Crystals: Thermodynamic and Structural Aspects
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1067
_journal_paper_doi               10.1021/cg1012389
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C12 H11 N3 O4 S '
_chemical_formula_sum            'C12 H11 N3 O4 S'
_chemical_formula_weight         293.30
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   5.7526(11)
_cell_length_b                   15.465(3)
_cell_length_c                   30.087(6)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.0
_cell_volume                     2676.7(9)
_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    SIR92
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_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  0.063
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            10062
_diffrn_reflns_theta_full        30.70
_diffrn_reflns_theta_max         30.70
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1605
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0308
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.3134    -0.8733    4.4540
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                1122
_reflns_number_total             3591
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg1012389_si_002.cif
_cod_data_source_block           '__BnzSO2_pNO2b'
_cod_original_formula_sum        'C12 H11 N3 O4 S '
_cod_database_code               4500187