Crystal structure of strontium and barium acesulafame (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide)
Nazarenko, Alexander Y.; Acta Crystallographica Section E 74 (2018) 698–702; doi:10.1107/S2056989018006059

data_2242486
_publ_section_title
;
 Crystal structure of strontium and barium acesulafame
 (6-methyl-4-oxo-4<i>H</i>-1,2,3-oxathiazin-3-ide 2,2-dioxide)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              698
_journal_page_last               702
_journal_paper_doi               10.1107/S2056989018006059
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Ba (C4 H4 N1 O4 S1)2 (H2 O1)]'
_chemical_formula_moiety         'C8 H10 Ba N2 O9 S2'
_chemical_formula_sum            'C8 H10 Ba N2 O9 S2'
_chemical_formula_weight         479.64
_chemical_name_common            'barium acesulafame monohydrate'
_chemical_name_systematic
;
Aquabis(\m~3~-6-methyl-2,2-dioxo-1,2\l^6^,3-oxathiazin-4-olato)barium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.5197(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2086(5)
_cell_length_b                   18.8899(11)
_cell_length_c                   9.8999(6)
_cell_measurement_reflns_used    9794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.34
_cell_measurement_theta_min      3.00
_cell_volume                     1513.94(16)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON-100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.335
_diffrn_reflns_theta_min         2.991
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.6350
_exptl_absorpt_correction_T_min  0.3089
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0158P)^2^+2.2204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                5218
_reflns_number_total             6324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2727sup1.cif
_cod_data_source_block           Ba
_cod_original_cell_volume        1513.93(16)
_cod_database_code               2242486
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.517
_shelx_hkl_checksum              55498
_shelx_res_checksum              30430
_cod_database_fobs_code 2242486