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_2019185
_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 H7.54 Cl2 N5 + , C7 H4.46 I O2 - , C3 H7 N O'
_chemical_formula_moiety
'C9 H7.54 Cl2 N5 +, C7 H4.46 I O2 -, C3 H7 N O'
_chemical_formula_sum            'C19 H19 Cl2 I N6 O3'
_chemical_formula_weight         577.20
_chemical_name_common
;
Lamotriginium 4-iodobenzoate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium
4-iodobenzoate <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7282(6)
_cell_length_b                   24.9148(16)
_cell_length_c                   10.0307(6)
_cell_measurement_reflns_used    6634
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.36
_cell_volume                     2304.0(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.986
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26643
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker,2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5481
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.9467P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                4776
_reflns_number_total             5481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3120.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019185