Ionic co-crystals of racetams: solid-state properties enhancement of neutral active pharmaceutical ingredients via addition of Mg2+ and Ca2+ chlorides
Grepioni, Fabrizia; Wouters, Johan; Braga, Dario; Nanna, Saverio; Fours, Baptiste; Coquerel, Gérard; Longfils, Geraldine; Rome, Sandrine; Aerts, Luc; Quéré, Luc; CrystEngComm 16 (2014) 5887–; doi:10.1039/c4ce00409d

data_7215962
_publ_section_title
;
 Ionic co-crystals of racetams: solid-state properties enhancement of
 neutral active pharmaceutical ingredients via addition of Mg2+ and Ca2+
 chlorides
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5887
_journal_paper_doi               10.1039/c4ce00409d
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H36 F4 Mg N4 O8, 2(Cl)'
_chemical_formula_sum            'C20 H36 Cl2 F4 Mg N4 O8'
_chemical_formula_weight         631.74
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   8.850(2)
_cell_length_b                   8.850(2)
_cell_length_c                   34.827(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      17.2
_cell_volume                     2362.3(8)
_computing_cell_refinement       NoniusCAD4/MACH3(2000)
_computing_data_collection       NoniusCAD4/MACH3(2000)
_computing_data_reduction        'Platon2001 (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97(Altomare, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  nonius
_diffrn_measurement_method       \q/q2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            3587
_diffrn_reflns_theta_full        74.72
_diffrn_reflns_theta_max         74.72
_diffrn_reflns_theta_min         3.81
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        9
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.9242
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     143
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0776P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2367
_reflns_number_total             3223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00409d2.cif
_cod_data_source_block           SEL2-MgCl2-4H2O
_cod_depositor_comments
'Adding full bibliography for 7215960--7215963.cif.'
_cod_original_sg_symbol_H-M      P3221
_cod_database_code               7215962