Solid state structural studies of saccharin salts with some heterocyclic bases
Sudhakar, P.; Kumar, S. Vijay; Vishweshwar, Peddy; Babu, J. Moses; Vyas, K.; CrystEngComm 10 (2008) 996–; doi:10.1039/b717090d

data_7201843
_publ_section_title
;
 Solid state structural studies of saccharin salts with some
 heterocyclic bases
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              996
_journal_paper_doi               10.1039/b717090d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C4 H12 N2, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C18 H20 N4 O6 S2'
_chemical_formula_weight         452.50
_chemical_melting_point          524
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.489(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.1261(10)
_cell_length_b                   9.3971(8)
_cell_length_c                   9.6281(10)
_cell_measurement_reflns_used    5600
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.9
_cell_volume                     992.87(16)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10969
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.939
_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    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472.00
_exptl_crystal_preparation       'Methanol and water'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       554(18)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2200
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
9708.1600 13375.9000 3748.9300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                1893
_reflns_number_total             2228
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b717090d.txt
_cod_data_source_block           salt_3
_cod_original_cell_volume        992.88(16)
_cod_original_formula_sum        'C18 H20 N4 O6 S2 '
_cod_database_code               7201843