Isostructurality in three-component crystals achieved by the combination of persistent hydrogen bonding motifs and solvent inclusion
Galcera, Judit; Friščić, Tomislav; Molins, Elies; Jones, William; CrystEngComm 15 (2013) 1332–; doi:10.1039/c2ce26791h

data_7209178
_publ_section_title
;
 Isostructurality in three-component crystals achieved by the combination
 of persistent hydrogen bonding motifs and solvent inclusion
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1332
_journal_paper_doi               10.1039/c2ce26791h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C9 H8 Cl2 N5), C6 H8 O4, C6 H12 O2'
_chemical_formula_sum            'C30 H36 Cl4 N10 O6'
_chemical_formula_weight         774.49
_chemical_name_common
'Lamotrigine hemiadipate n-butyl acetate solvate'
_chemical_name_systematic
;
3,5-diamino-6-(2,3-dichlorophenyl)-1,2,4-triazin-2-ium - adipate - n-butyl acetate solvate (2:1:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3580(10)
_cell_angle_beta                 114.6190(10)
_cell_angle_gamma                103.1370(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6675(4)
_cell_length_b                   12.9716(4)
_cell_length_c                   13.7656(5)
_cell_measurement_reflns_used    20445
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      1.00
_cell_volume                     1794.36(11)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18962
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2564
_refine_ls_wR_factor_ref         0.2942
_reflns_number_gt                3958
_reflns_number_total             7197
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce26791h.txt
_cod_data_source_block           LMAD_BAc
_cod_original_cell_volume        1794.35(10)
_cod_database_code               7209178