Mechanochemical reactivity inhibited, prohibited and reversed by liquid additives: examples from crystal-form screens
Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Bordignon, Simone; Chierotti, Michele R.; Stratford, Samuel A.; Voinovich, Dario; Jones, William; Hasa, Dritan; Chemical Science 12 (2021) 3264–3269; doi:10.1039/D0SC05071G

data_1560122
_publ_section_title
;
 Mechanochemical reactivity inhibited, prohibited and reversed by liquid
 additives: examples from crystal-form screens
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              3264
_journal_page_last               3269
_journal_paper_doi               10.1039/D0SC05071G
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C2 H O4, C22 H27 N2 O2'
_chemical_formula_sum            'C24 H28 N2 O6'
_chemical_formula_weight         440.48
_chemical_name_common            'vinpocetine oxalate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.383(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.5604(11)
_cell_length_b                   7.5949(4)
_cell_length_c                   8.0212(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      80.19
_cell_measurement_theta_min      2
_cell_volume                     1123.69(11)
_computing_cell_refinement       EXPO2014
_computing_data_collection       'Stoe WinXPOW'
_computing_structure_refinement  'TOPAS Academic v. 6'
_computing_structure_solution    EXPO2014
_diffrn_ambient_temperature      293
_diffrn_detector                 'Single photon counting'
_diffrn_detector_type            'DECTRIS MYTHEN 1K'
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Cu
_diffrn_source_voltage           40
_exptl_crystal_density_diffrn    1.3019(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_exptl_crystal_F_000             468
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        80.195
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        5214
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        50
_pd_proc_2theta_range_min        2
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.055
_pd_proc_ls_prof_wR_expected     0.023
_pd_proc_ls_prof_wR_factor       0.072
_pd_proc_wavelength              1.5406
_pd_spec_mounting                ' 'borosilicate capillary''
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   3.078
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.037
_refine_ls_weighting_scheme      calc
_cod_data_source_file            d0sc05071g2.cif
_cod_data_source_block           Form-I
_cod_depositor_comments
'Adding full bibliography for 1560122--1560124.cif.'
_cod_original_cell_volume        1123.70(12)
_cod_original_sg_symbol_Hall     'p 2yb'
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1560122