Hydrogen-bonding synthons in lamotrigine salts: 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous forms
Freire, Eleonora; Polla, Griselda; Baggio, Ricardo; Acta Crystallographica Section C 72 (2016) 910–916; doi:10.1107/S2053229616016090

data_2020638
_publ_section_title
;
 Hydrogen-bonding synthons in lamotrigine salts:
 3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium
 2-[(2-carboxyphenyl)disulfanyl]benzoate in its monohydrate and anhydrous
 forms
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              910
_journal_page_last               916
_journal_paper_doi               10.1107/S2053229616016090
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C9 H8 Cl2 N5 +, C14 H9 O4 S2 -'
_chemical_formula_moiety         'C9 H8 Cl2 N5 +, C14 H9 O4 S2 -'
_chemical_formula_sum            'C23 H17 Cl2 N5 O4 S2'
_chemical_formula_weight         562.44
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium
2-[(2-carboxyphenyl)disulfanyl]benzoate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
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_cell_length_b                   12.3100(8)
_cell_length_c                   12.9348(8)
_cell_measurement_reflns_used    2580
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2800
_cell_measurement_theta_min      3.8840
_cell_volume                     1197.57(14)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.835
_diffrn_reflns_theta_min         3.381
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
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_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5165
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.5271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3784
_reflns_number_total             5165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fp3034sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2020637--2020638.cif.'
_cod_original_cell_volume        1197.56(14)
_cod_database_code               2020638
_cod_database_fobs_code          2020638
_shelx_hkl_checksum              9700
_shelx_res_checksum              34426
_shelxl_version_number           2014/6