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_2020785
_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 +, C4 H5 O2 -'
_chemical_formula_moiety         'C9 H8 Cl2 N5 +, C4 H5 O2 -'
_chemical_formula_sum            'C13 H13 Cl2 N5 O2'
_chemical_formula_weight         342.18
_chemical_name_common
;
Lamotriginium crotonate
;
_chemical_name_systematic
;
3,5-Diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium but-2-enoate
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   19.513(3)
_cell_length_b                   19.513(3)
_cell_length_c                   17.613(4)
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.7580
_cell_measurement_theta_min      3.7420
_cell_volume                     6706(2)
_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
;
SHELXL2016 (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 0.856
_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  0.0281
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8373
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.741
_diffrn_reflns_theta_min         3.339
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3726
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0918P)^2^+4.2506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                2148
_reflns_number_total             3726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3120sup1.cif
_cod_data_source_block           III
_cod_database_code               2020785
_cod_database_fobs_code          2020785
_shelx_hkl_checksum              53331
_shelx_res_checksum              54932
_shelxl_version_number           2014/6