Expanding the solid-state landscape of dexamethasone: a specific sandwich structure in facilitating the formation of kinetically stable cocrystals from mechanochemistry
Wong, Si Nga; Low, Kam-Hung; Weng, Jingwen; Chan, Ho Wan; Chow, Shing Fung; CrystEngComm  (2022) –; doi:10.1039/D2CE00758D

data_7245187
_publ_section_title
;
 Expanding the solid-state landscape of dexamethasone: a specific sandwich
 structure in facilitating the formation of kinetically stable cocrystals
 from mechanochemistry
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00758D
_journal_year                    2022
_chemical_formula_moiety         'C22 H29 F O5, C6 H6 O2'
_chemical_formula_sum            'C28 H35 F O7'
_chemical_formula_weight         502.576
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           Expo2014
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 101.833(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   16.9895(7)
_cell_length_b                   6.1074(2)
_cell_length_c                   12.0498(9)
_cell_measurement_temperature    293
_cell_volume                     1223.74(11)
_computing_cell_refinement       'EXPO2014 Version 1.20.03'
_computing_data_collection       'SmartLab Guidance Version 3.1.0.3'
_computing_structure_refinement  'EXPO2014 Version 1.20.03'
_computing_structure_solution    'EXPO2014 Version 1.20.03'
_diffrn_ambient_temperature      293
_diffrn_detector_type            HyPix-3000
_diffrn_measurement_device_type  'Rigaku SmartLab 9 kW'
_diffrn_radiation_monochromator  'Ge 220'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540560
_diffrn_source                   'rotating anode'
_diffrn_source_current           200
_diffrn_source_target            Cu
_diffrn_source_voltage           45
_exptl_absorpt_coefficient_mu    0.844
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       powder
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        59.960
_pd_meas_2theta_range_min        3.000
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     'Pearson VII'
_pd_proc_ls_prof_R_factor        0.05770
_pd_proc_ls_prof_wR_expected     0.03380
_pd_proc_ls_prof_wR_factor       0.07601
_pd_proc_number_of_points        2849
_pd_spec_mounting                ' flat plate'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              20
_pd_spec_size_equat              10
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   2.24889
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     143
_refine_ls_number_reflns         410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.36261
_refine_ls_R_I_factor            0.09165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_reflns_d_resolution_high        16.628
_reflns_d_resolution_low         1.541
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             410
_cod_data_source_file            d2ce00758d2.cif
_cod_data_source_block           DEX_CAT_G
_cod_original_cell_volume        1223.73(11)
_cod_database_code               7245187