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_7247155
_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         'C11 H11 N O3, C5 H5 N O'
_chemical_formula_sum            'C16 H16 N2 O4'
_chemical_formula_weight         300.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
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_exptl_absorpt_coefficient_mu    0.099
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_exptl_absorpt_correction_T_min  0.6929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       needle
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0646
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.6810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
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_reflns_number_total             3952
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           C20ZB104_0m_a
_cod_depositor_comments
'Adding full bibliography for 7247154--7247155.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247155
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