Novel pharmaceutical compositions through co-crystallization of racetams and Li+ salts
Wouters, Johan; Grepioni, Fabrizia; Braga, Dario; Kaminski, Rafal M.; Rome, Sandrine; Aerts, Luc; Quéré, Luc; CrystEngComm 15 (2013) 8898–; doi:10.1039/c3ce41539b

data_7211221
_publ_section_title
;
 Novel pharmaceutical compositions through co-crystallization of racetams
 and Li+ salts
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8898
_journal_paper_doi               10.1039/c3ce41539b
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C10 H18 Cl F2 Li N2 O4'
_chemical_formula_sum            'C10 H18 Cl F2 Li N2 O4'
_chemical_formula_weight         310.65
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.197(4)
_cell_length_b                   8.635(2)
_cell_length_c                   28.790(9)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      19.9
_cell_volume                     1540.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0088
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1862
_diffrn_reflns_theta_full        74.91
_diffrn_reflns_theta_max         74.91
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         23
_exptl_absorpt_coefficient_mu    2.522
_exptl_absorpt_correction_T_max  0.8737
_exptl_absorpt_correction_T_min  0.4319
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'de Meulenaer and Tompa, Acta Cryst 19, 1014-1018(1965)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaquet
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1862
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.1819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                1817
_reflns_number_total             1862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41539b.txt
_cod_data_source_block           SEL.LiCl.2H2O
_cod_original_sg_symbol_Hall     'P 2ac 2ab        '
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7211221