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_2108567
_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 H4 N Na O4.875 S'
_chemical_formula_weight         235.2
_chemical_name_common            'Sodium Saccharinate 1.875-Hydrate'
_chemical_name_systematic
;
Sodium Saccharinate 1.875-Hydrate
;
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_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    0.200
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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'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                59317
_reflns_number_total             88532
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_cod_data_source_file            dk5088sup1.cif
_cod_data_source_block           II
_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 
;
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_cod_database_code               2108567
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_jana_cell_commen_supercell_matrix_2_2 4
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_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0
_cod_database_fobs_code 2108567