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_7201842
_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         'C12 H12 N2, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C26 H20 N4 O6 S2'
_chemical_formula_weight         548.59
_chemical_melting_point          507
_chemical_name_common
;
1,2-bis(4-pyridinium)ethylene saccharinate (1:2)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.828(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.161(2)
_cell_length_b                   5.251(2)
_cell_length_c                   18.590(12)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.6
_cell_volume                     1229.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'X-seed 2.0'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.8825
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14736
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.50
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568.00
_exptl_crystal_preparation       Methanol
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1842
_refine_ls_R_factor_gt           0.0620
_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)
5342.9800 7406.6400 2203.0300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                1454
_reflns_number_total             3039
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b717090d.txt
_cod_data_source_block           salt_2
_cod_original_formula_sum        'C26 H20 N4 O6 S2 '
_cod_database_code               7201842