Lamotrigine, an antiepileptic drug, and its chloride and nitrate salts
Sridhar, Balasubramanian; Ravikumar, Krishnan; Acta Crystallographica Section C 65 (2009) o460–o464; doi:10.1107/S0108270109030960

data_2017276
_publ_section_title
;
 Lamotrigine, an antiepileptic drug, and its chloride and nitrate salts
;
_journal_coeditor_code           DN3123
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o460
_journal_page_last               o464
_journal_paper_doi               10.1107/S0108270109030960
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C9 H8 Cl2 N5 + , Cl -'
_chemical_formula_moiety         'C9 H8 Cl2 N5 + , Cl -'
_chemical_formula_sum            'C9 H8 Cl3 N5'
_chemical_formula_weight         292.55
_chemical_name_common            'Lamotriginium chloride'
_chemical_name_systematic
;
3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.588(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.664(5)
_cell_length_b                   5.5139(17)
_cell_length_c                   13.392(4)
_cell_measurement_reflns_used    2719
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.51
_cell_volume                     1200.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10623
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0615P)^2^+0.5312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                1645
_reflns_number_total             2119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3123.cif
_cod_data_source_block           II
_cod_original_cell_volume        1201.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017276
_cod_database_fobs_code          2017276