Sodium rubidium disaccharinate tetrahydrate
Nazarenko, Alexander Y.; IUCrData 3 (2018) x180867–; doi:10.1107/S2414314618008672

data_1549628
_publ_section_title
;
 Sodium rubidium disaccharinate tetrahydrate
;
_journal_coeditor_code           BH4037
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x180867
_journal_paper_doi               10.1107/S2414314618008672
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'Na +, Rb +, 2C7 H4 N1 O3 S1 -, 4H2 O1'
_chemical_formula_moiety         'Na +, Rb +, 2(C7 H4 N1 O3 S1 -), 4(H2 O1)'
_chemical_formula_sum            'C14 H16 N2 Na O10 Rb S2'
_chemical_formula_weight         544.87
_chemical_name_common            'Sodium rubidium disaccharinate dihydrate'
_chemical_name_systematic
;
Sodium rubidium bis(3-oxo-3<i>H</i>-1,2-benzothiazol-2-ide 1,1-dioxide)
tetrahydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2754(9)
_cell_length_b                   6.5831(4)
_cell_length_c                   21.5365(13)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      3.01
_cell_volume                     2023.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
APEX2 (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31423
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.854
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.730
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.3620
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+1.4364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2288
_reflns_number_total             2724
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4037sup1.cif
_cod_data_source_block           I
_cod_database_code               1549628
_shelx_estimated_absorpt_t_min   0.195
_shelx_estimated_absorpt_t_max   0.867
_shelx_hkl_checksum              61123
_shelx_res_checksum              46559
_cod_database_fobs_code 1549628