The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies
Hughes, David S.; Bingham, Ann L.; Hursthouse, Michael B.; Threlfall, Terry L.; Bond, Andrew D.; CrystEngComm 24 (2022) 609–619; doi:10.1039/D1CE01516H

data_7244056
_publ_section_title
;
 The extensive solid-form landscape of sulfathiazole: geometrical
 similarity and interaction energies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              609
_journal_page_last               619
_journal_paper_doi               10.1039/D1CE01516H
_journal_volume                  24
_journal_year                    2022
_chemical_absolute_configuration unk
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_chemical_formula_sum            'C25 H30 N6 O8 S4'
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_chemical_name_common            'Sulfathiazole, diethylmalonate solvate'
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'Sulfathiazole, diethylmalonate (2:1) solvate'
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_audit_update_record
;
2021-11-08 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
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_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_abs_structure_details
;
Insufficient number of Friedel pairs to state result with any confidence.
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+1.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1141
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_reflns_Friedel_fraction_full    0.092
_reflns_Friedel_fraction_max     0.092
_reflns_number_gt                1302
_reflns_number_total             1335
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7244056--7244077.cif.'
_cod_original_sg_symbol_H-M      'P c'
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_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.557
_shelx_res_checksum              88749
_shelx_hkl_checksum              74892