On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace
Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520619014938

data_2108566
_publ_section_title
;
 On the puzzling case of sodium saccharinate 1.875-hydrate: structure
 description in (3+1)-dimensional superspace
;
_journal_coeditor_code           DK5088SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619014938
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'C7 H7.75 N Na O4.875 S'
_chemical_formula_weight         238.8
_chemical_name_common            'Sodium Saccharinate 1.875-Hydrate'
_chemical_name_systematic
;
Sodium Saccharinate 1.875-Hydrate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_angle_gamma                90
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_cell_length_a                   18.62120(10)
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_cell_length_c                   29.1642(2)
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_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.82
_cell_volume                     15429.00(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
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_diffrn_measurement_device_type  'mar dtb diffractometer'
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_diffrn_measurement_specimen_support 'glass fiber'
_diffrn_radiation_monochromator  'equatorial mounted graphite'
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_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56089
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            651280
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.84
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'white translucent'
_exptl_crystal_density_diffrn    1.6446
_exptl_crystal_description       prism
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.0182
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                59317
_reflns_number_total             88532
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5088sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C7 H7.75 O4.875 N S Na'
_cod_database_code               2108566
_cod_database_fobs_code 2108566