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_7201844
_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         'C6 H16 N2, 2(C7 H4 N O3 S)'
_chemical_formula_sum            'C20 H24 N4 O6 S2'
_chemical_formula_weight         480.55
_chemical_melting_point          489
_chemical_name_common
;
1,4-Dimethylpiperazinium saccharinate (1:2)
;
_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
_cell_angle_beta                 104.555(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.973(2)
_cell_length_b                   15.413(3)
_cell_length_c                   9.293(2)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    298
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.3
_cell_volume                     1105.3(4)
_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 0.9912
_diffrn_measured_fraction_theta_max 0.8733
_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  0.062
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13339
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.53
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             504.00
_exptl_crystal_preparation       Methanol
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.49
_refine_ls_extinction_coef       50.9(50)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1658
_refine_ls_R_factor_gt           0.0660
_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)
3262.6700 4518.6500 1354.5000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1122
_reflns_number_total             2686
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b717090d.txt
_cod_data_source_block           Salt_4
_cod_original_cell_volume        1105.4(4)
_cod_original_formula_sum        'C20 H24 N4 O6 S2 '
_cod_database_code               7201844