Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate: the role of solvent molecules in the packing organization
Freire, Eleonora; Echeverría, Gustavo A.; Baggio, Ricardo; Acta Crystallographica Section C 73 (2017) 563–568; doi:10.1107/S2053229617009111

data_2020786
_publ_section_title
;
 Lamotriginium crotonate and lamotriginium salicylate ethanol monosolvate:
 the role of solvent molecules in the packing organization
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              563
_journal_page_last               568
_journal_paper_doi               10.1107/S2053229617009111
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H8 Cl2 N5 +, C7 H5 O3 -, C2 H6 O'
_chemical_formula_moiety         'C9 H8 Cl2 N5 +, C7 H5 O3 -, C2 H6 O'
_chemical_formula_sum            'C18 H19 Cl2 N5 O4'
_chemical_formula_weight         440.28
_chemical_name_common
;
Lamotriginium salicylate
;
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium 2-hydroxybenzoate
ethanol monosolvate
;
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                61.781(7)
_cell_angle_beta                 79.379(5)
_cell_angle_gamma                72.313(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9389(4)
_cell_length_b                   12.2938(9)
_cell_length_c                   12.3282(8)
_cell_measurement_reflns_used    1967
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.9000
_cell_measurement_theta_min      3.2420
_cell_volume                     1008.91(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
XP in 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_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8324
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.788
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       fragment
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0776P)^2^+0.1003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1678
_reflns_number_gt                2863
_reflns_number_total             4360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3120sup1.cif
_cod_data_source_block           IV
_cod_original_cell_volume        1008.92(12)
_cod_database_code               2020786
_cod_database_fobs_code          2020786
_shelx_hkl_checksum              93895
_shelx_res_checksum              8621
_shelxl_version_number           2014/6