Combined computational/experimental investigation of new cocrystals of the drug bosentan
Barbas, Rafael; Portell, Anna; Hunter, Christopher A.; Prohens, Rafel; Frontera, Antonio; CrystEngComm  (2022) –; doi:10.1039/D2CE00581F

data_7245107
_publ_section_title
;
 Combined computational/experimental investigation of new cocrystals of
 the drug bosentan
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00581F
_journal_year                    2022
_chemical_formula_moiety         'C27 H29 N5 O6 S, C4 H6 O4'
_chemical_formula_sum            'C31 H35 N5 O10 S'
_chemical_formula_weight         669.70
_chemical_name_systematic        'Bosentan / succinic acid Cocrystal'
_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-2018/3
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                70.166(10)
_cell_angle_beta                 89.202(10)
_cell_angle_gamma                83.142(11)
_cell_formula_units_Z            2
_cell_length_a                   5.9031(14)
_cell_length_b                   14.188(4)
_cell_length_c                   20.665(5)
_cell_measurement_reflns_used    3938
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.99
_cell_volume                     1615.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_unetI/netI     0.0861
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30072
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.217
_diffrn_reflns_theta_max         25.217
_diffrn_reflns_theta_min         2.096
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0712
_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^)+(0.0576P)^2^+2.7097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3399
_reflns_number_total             5813
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00581f2.cif
_cod_data_source_block           mo_023rb78_0m
_cod_database_code               7245107
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              10592
_shelx_hkl_checksum              62270