Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic acid: solubility, thermodynamic stability relationships and formation pathways.
Surov, Artem O.; Churakov, Andrei V.; Proshin, Alexey N.; Dai, Xia-Lin; Lu, Tongbu; Perlovich, German L.; Physical chemistry chemical physics : PCCP 20 (2018) 14469–14481; doi:10.1039/c8cp02532k

data_7230596
_publ_section_title
;
 Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic
 acid: solubility, thermodynamic stability relationships and formation
 pathways.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14469
_journal_page_last               14481
_journal_paper_doi               10.1039/c8cp02532k
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C11 H12 Cl N3 O S, C7 H6 O5, H2 O'
_chemical_formula_sum            'C18 H20 Cl N3 O7 S'
_chemical_formula_weight         457.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.533(1)
_cell_angle_beta                 100.803(1)
_cell_angle_gamma                105.940(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6276(8)
_cell_length_b                   10.1883(8)
_cell_length_c                   11.0539(9)
_cell_measurement_reflns_used    8411
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      2.598
_cell_volume                     1021.97(14)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12044
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.0561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                5522
_reflns_number_total             5909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8cp02532k2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7230596.cif.'
_cod_database_code               7230596