Ionic, Neutral, and Hybrid Acid‒Base Crystalline Adducts of Lamotrigine with Improved Pharmaceutical Performance
Thipparaboina, Rajesh; Kumar, Dinesh; Mittapalli, Sudhir; Balasubramanian, Sridhar; Nangia, Ashwini; Shastri, Nalini R.; Crystal Growth & Design 15 (2015) 5816–; doi:10.1021/acs.cgd.5b01187

data_4513697
_publ_section_title
;
 Ionic, Neutral, and Hybrid Acid--Base Crystalline Adducts of Lamotrigine
 with Improved Pharmaceutical Performance
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5816
_journal_paper_doi               10.1021/acs.cgd.5b01187
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C9 H7.34 Cl2 N5, C9 H7.66 O2'
_chemical_formula_sum            'C18 H15 Cl2 N5 O2'
_chemical_formula_weight         404.25
_chemical_melting_point          447
_chemical_name_common            'Lamotrigine cinnamic acid salt cocrystal'
_chemical_name_systematic
'6-(2,3-dichlorophenyl)-1,2,4-trigine-3,5-dimine-(E)-3-phenylprop-2-enoic acid salt cocrystal'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 113.662(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5729(18)
_cell_length_b                   7.8008(8)
_cell_length_c                   14.8637(15)
_cell_measurement_reflns_used    7016
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.53
_cell_volume                     1866.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT Bruker, 2001'
_computing_molecular_graphics    'SHELXL2014 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_min         2.531
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3766
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.6026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3197
_reflns_number_total             3766
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b01187_si_002.cif
_cod_data_source_block           LCA
_cod_depositor_comments
'Adding full bibliography for 4513697--4513699.cif.'
_cod_database_code               4513697
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56520
_shelx_hkl_checksum              38759