Crystal Structures and Physicochemical Properties of Four New Lamotrigine Multicomponent Forms
Chadha, Renu; Saini, Anupam; Khullar, Sadhika; Jain, Dharamvir Singh; Mandal, Sanjay K.; Guru Row, T. N.; Crystal Growth & Design 13 (2013) 858–; doi:10.1021/cg301556j

data_4507345
_publ_section_title
;
 Crystal Structures and Physicochemical Properties of Four New Lamotrigine
 Multicomponent Forms
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              858
_journal_paper_doi               10.1021/cg301556j
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C9 H8 Cl2 N5, C2 H3 O2'
_chemical_formula_sum            'C11 H11 Cl2 N5 O2'
_chemical_formula_weight         316.15
_chemical_name_common            LTG-AceticAcid
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                99.038(4)
_cell_angle_beta                 95.006(4)
_cell_angle_gamma                90.240(4)
_cell_formula_units_Z            4
_cell_length_a                   9.5973(6)
_cell_length_b                   11.9400(6)
_cell_length_c                   12.7279(6)
_cell_measurement_reflns_used    1614
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      21.1061
_cell_measurement_theta_min      2.5631
_cell_volume                     1434.67(13)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10735
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.63
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0.0054(16)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                2675
_reflns_number_total             5129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301556j_si_006.cif
_cod_data_source_block           6
_cod_database_code               4507345