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_4513699
_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 H8 Cl2 N5, C7 H5 O3, C2 H3 N'
_chemical_formula_sum            'C18 H16 Cl2 N6 O3'
_chemical_formula_weight         435.27
_chemical_melting_point          239.3
_chemical_name_common
'lamotriginium-salicylate acetonitrile solvate'
_chemical_name_systematic
'3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium-salicylate-acetonitrile solvate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.359(4)
_cell_angle_beta                 111.196(5)
_cell_angle_gamma                93.988(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8408(5)
_cell_length_b                   10.9916(6)
_cell_length_c                   12.1332(5)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      4.44
_cell_volume                     995.90(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  multi-scan
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6293
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    3.225
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+1.0230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1992
_refine_ls_wR_factor_ref         0.2021
_reflns_number_gt                3246
_reflns_number_total             3512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01187_si_004.cif
_cod_data_source_block           LSAC
_cod_depositor_comments
'Adding full bibliography for 4513697--4513699.cif.'
_cod_original_cell_volume        995.89(9)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4513699