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_2017275
_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 H7 Cl2 N5'
_chemical_formula_moiety         'C9 H7 Cl2 N5'
_chemical_formula_sum            'C9 H7 Cl2 N5'
_chemical_formula_weight         256.10
_chemical_name_common            Lamotrigine
_chemical_name_systematic
;
6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
;
_space_group_IT_number           15
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 109.172(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.136(3)
_cell_length_b                   8.6409(12)
_cell_length_c                   13.5549(18)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.29
_cell_volume                     2117.0(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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
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_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9654
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0489P)^2^+1.6016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0818
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_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2017275
_cod_database_fobs_code          2017275