Lamotriginium dihydrogen phosphate–4-(dimethylamino)benzaldehyde (1/1)
Razzaq, Syed Naeem; Khan, Islam Ullah; Şahin, Onur; Büyükgüngör, Orhan; Acta Crystallographica Section E 66 (2010) o2558–; doi:10.1107/S1600536810034884

data_2227704
_publ_section_title
;
 Lamotriginium dihydrogen phosphate--4-(dimethylamino)benzaldehyde
 (1/1)
;
_journal_coeditor_code           JH2198
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2558
_journal_paper_doi               10.1107/S1600536810034884
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H8 Cl2 N5 +, H2 P O4 -, C9 H11 N O'
_chemical_formula_moiety         'C9 H8 Cl2 N5 +, H2 O4 P -, C9 H11 N O'
_chemical_formula_sum            'C18 H21 Cl2 N6 O5 P'
_chemical_formula_weight         503.28
_chemical_name_common
;
Lamotriginium dihydrogen phosphate--4-(dimethylamino)benzaldehyde (1/1)
;
_chemical_name_systematic
;
3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium
dihydrogen phosphate--4-(dimethylamino)benzaldehyde (1/1)
;
_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
_cell_angle_alpha                98.665(3)
_cell_angle_beta                 98.131(4)
_cell_angle_gamma                99.746(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1586(4)
_cell_length_b                   10.5206(6)
_cell_length_c                   13.6359(7)
_cell_measurement_reflns_used    8437
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.29
_cell_volume                     1123.49(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19715
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.815
_refine_diff_density_min         -0.544
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1269P)^2^+2.4260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2395
_reflns_number_gt                3219
_reflns_number_total             4310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2198.cif
_cod_data_source_block           I
_cod_database_code               2227704
_cod_database_fobs_code          2227704