Solvent-mediated pseudo-quadruple hydrogen-bond motifs in three lamotrigine‒carboxylic acid complexes
Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan; Acta Crystallographica Section C 69 (2013) 1164–1169; doi:10.1107/S0108270113023573

data_2019187
_publ_section_title
;
 Solvent-mediated pseudo-quadruple hydrogen-bond motifs in three
 lamotrigine--carboxylic acid complexes
;
_journal_coeditor_code           LG3120
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1164
_journal_page_last               1169
_journal_paper_doi               10.1107/S0108270113023573
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H8 Cl2 N5 + , C7 H3 N2 O7 - , C3 H7 N O'
_chemical_formula_moiety         'C9 H8 Cl2 N5 +, C7 H3 N2 O7 -, C3 H7 N O'
_chemical_formula_sum            'C19 H18 Cl2 N8 O8'
_chemical_formula_weight         557.31
_chemical_name_common
;
Lamotriginium 3,5-dinitro-2-hydroxybenzoate <i>N</i>,<i>N</i>-dimethylformamide
monosolvate
;
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium
3,5-dinitro-2-hydroxybenzoate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_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                81.8580(10)
_cell_angle_beta                 71.8880(10)
_cell_angle_gamma                70.0090(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0227(5)
_cell_length_b                   10.5507(5)
_cell_length_c                   12.5359(6)
_cell_measurement_reflns_used    6413
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.25
_cell_volume                     1183.10(10)
_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)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.962
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13936
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0912P)^2^+0.4027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                4695
_reflns_number_total             5512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3120.cif
_cod_data_source_block           III
_cod_database_code               2019187