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_2242487
_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_coeditor_code           ZL2727
_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          '[Sr (C4 H4 N1 O4 S1)2 (H2 O1)]'
_chemical_formula_moiety         'C8 H10 N2 O9 S2 Sr'
_chemical_formula_sum            'C8 H10 N2 O9 S2 Sr'
_chemical_formula_weight         429.92
_chemical_name_common
;
strontium acesulafame monohydrate
;
_chemical_name_systematic
;
Aquabis(\m~3~-6-methyl-2,2-dioxo-1,2\l^6^,3-oxathiazin-4-olato)strontium(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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.6510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9695(3)
_cell_length_b                   18.5217(8)
_cell_length_c                   9.7310(4)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      3.06
_cell_volume                     1416.05(10)
_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
;
SHELXLL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0428
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            54583
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         33.213
_diffrn_reflns_theta_min         3.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.7974
_exptl_absorpt_correction_T_min  0.2280
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0398
_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^)+(0.0247P)^2^+1.3759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                4548
_reflns_number_total             5414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2727sup1.cif
_cod_data_source_block           Sr
_cod_database_code               2242487
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.491
_shelx_hkl_checksum              72586
_shelx_res_checksum              27083
_cod_database_fobs_code 2242487