Lamotriginium benzoate dimethylformamide solvate
Balasubramanian Sridhar; Krishnan Ravikumar; Acta Crystallographica Section E 61 (2005) o3805–o3807; doi:10.1107/S1600536805033428

data_2207144
_publ_section_title
;
 Lamotriginium benzoate dimethylformamide solvate
;
_journal_coeditor_code           BT6748
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3805
_journal_page_last               o3807
_journal_paper_doi               10.1107/S1600536805033428
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H8 N5 Cl2 +, C7 H5 O2 -, C3 H7 N O'
_chemical_formula_moiety         'C9 H8 N5 Cl2 +, C7 H5 O2 -, C3 H7 N O'
_chemical_formula_sum            'C19 H20 Cl2 N6 O3'
_chemical_formula_weight         451.31
_chemical_name_common
'Lamotrigine benzoate dimethylformamide solvate'
_chemical_name_systematic
;
3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium benzoate
dimethylformamide 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           SHELXL97
_cell_angle_alpha                79.442(2)
_cell_angle_beta                 78.703(2)
_cell_angle_gamma                71.864(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9585(13)
_cell_length_b                   10.5522(15)
_cell_length_c                   12.3183(18)
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.42
_cell_volume                     1075.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10413
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0810
_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^)+(0.1386P)^2^+0.6793P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2448
_reflns_number_gt                2817
_reflns_number_total             3788
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6748.cif
_cod_data_source_block           I
_cod_database_code               2207144
_cod_database_fobs_code          2207144