Supramolecular synthons in hydrates and solvates of lamotrigine: a tool for cocrystal design.
Pavlović, Gordana; Lekšić, Edislav; Meštrović, Ernest; Acta crystallographica Section B, Structural science, crystal engineering and materials 80 (2024) –; doi:10.1107/S2052520624002567

data_2312491
_publ_section_title
;
 Supramolecular synthons in hydrates and solvates of lamotrigine: a tool
 for cocrystal design.
;
_journal_coeditor_code           AW5084
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520624002567
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'C13 H17 Cl2 N5 O'
_chemical_formula_weight         330.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                98.562(8)
_cell_angle_beta                 101.242(7)
_cell_angle_gamma                115.425(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8596(9)
_cell_length_b                   11.4487(13)
_cell_length_c                   15.5823(14)
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.5115
_cell_measurement_theta_min      2.9941
_cell_volume                     1655.9(3)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.36.21'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.Version 1.171.36.21'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.Version 1.171.36.21'
_computing_molecular_graphics    'MERCURY 4.2.0 (CCDC, 2019)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16409
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.987
_diffrn_reflns_theta_min         2.997
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       stick
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.0027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6028
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2492
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             6028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5084.cif
_cod_data_source_block           LAM_n-butanol_solvate
_cod_database_code               2312491
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              49071
_shelx_hkl_checksum              42462