Virtual assessment achieved two binary cocrystals based on a liquid and a solid pyridine derivative with modulated thermal stabilities
Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina; CrystEngComm 25 (2023) 4798–4811; doi:10.1039/D3CE00608E

data_7247154
_publ_section_title
;
 Virtual assessment achieved two binary cocrystals based on a liquid and a
 solid pyridine derivative with modulated thermal stabilities
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4798
_journal_page_last               4811
_journal_paper_doi               10.1039/D3CE00608E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C15 H13 N O5'
_chemical_formula_sum            'C15 H13 N O5'
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_space_group_crystal_system      triclinic
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-06-06 deposited with the CCDC.	2023-07-21 downloaded from the CCDC.
;
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_crystal_colour            yellow
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_refine_ls_restrained_S_all      1.045
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7247154--7247155.cif.'
_cod_database_code               7247154
_shelx_shelxl_version_number     2018/3
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