Controlling polymorphism in molecular cocrystals by variable temperature ball milling.
Linberg, Kevin; Röder, Bettina; Al-Sabbagh, Dominik; Emmerling, Franziska; Michalchuk, Adam A. L.; Faraday discussions 241 (2023) 178–193; doi:10.1039/d2fd00115b

data_1567181
_publ_section_title
;
 Controlling polymorphism in molecular cocrystals by variable temperature
 ball milling.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              178
_journal_page_last               193
_journal_paper_doi               10.1039/d2fd00115b
_journal_volume                  241
_journal_year                    2023
_chemical_formula_moiety         'C5 H8 O4,C6 H6 N2 O1'
_chemical_formula_sum            'C11 H14 N2 O5'
_chemical_formula_weight         254.24
_chemical_melting_point          409
_chemical_name_mineral           'Form II'
_chemical_name_systematic
;
Glutaric acid isonicotinamide
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2022-4-21
_audit_creation_method           'made by TOPAS Out_CIF_IUCr macro'
_audit_update_record
;
2022-05-04 deposited with the CCDC.	2022-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.325(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.371(7)
_cell_length_b                   5.2029(13)
_cell_length_c                   8.904(2)
_cell_measurement_pressure       0
_cell_measurement_radiation      'Cu K\a~1~'
_cell_measurement_temperature    298
_cell_measurement_wavelength     1.5406
_cell_volume                     1205.5(5)
_computing_structure_refinement  'TOPAS-6 (Bruker AXS 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_pressure         0
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'D8 Discover, Bruker AXS'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.009
_pd_meas_2theta_range_max        50.0026
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5000
_pd_meas_scan_method             step
_pd_proc_ls_prof_R_factor        6.153
_pd_proc_ls_prof_wR_factor       ???
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   8.580
_refine_ls_R_factor_all          ???
_cod_data_source_file            d2fd00115b2.cif
_cod_data_source_block           TOPAS-CIF-macro
_cod_depositor_comments          'Adding full bibliography for 1567181.cif.'
_cod_original_cell_volume        1205.6(5)
_cod_original_sg_symbol_H-M      P21/a
_cod_original_formula_sum        ' C11 H14 N2 O5'
_cod_database_code               1567181