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_7201845
_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         'C10 H10 N3, C7 H4 N O3 S'
_chemical_formula_sum            'C17 H14 N4 O3 S'
_chemical_formula_weight         354.38
_chemical_melting_point          487
_chemical_name_common
;
2,2'-dipyridiniumamine saccharinate (1:1)
;
_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                105.658(3)
_cell_angle_beta                 91.773(2)
_cell_angle_gamma                110.444(2)
_cell_formula_units_Z            4
_cell_length_a                   9.635(2)
_cell_length_b                   13.385(4)
_cell_length_c                   14.149(3)
_cell_measurement_reflns_used    7273
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     1630.4(7)
_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 0.9788
_diffrn_measured_fraction_theta_max 0.9499
_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  0.024
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18611
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.51
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736.00
_exptl_crystal_preparation       Methanol
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       293.1(20)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5095
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
11927.4000 16505.4000 5060.7700
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                5053
_reflns_number_total             7134
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b717090d.txt
_cod_data_source_block           salt_5
_cod_original_cell_volume        1630.3(7)
_cod_original_formula_sum        'C17 H14 N4 O3 S '
_cod_database_code               7201845