Polymorphism observed in dapsone–flavone cocrystals that present pronounced differences in solubility and stability
He, Hongyan; Jiang, Linglei; Zhang, Qi; Huang, Ying; Wang, Jian-Rong; Mei, Xuefeng; CrystEngComm 17 (2015) 6566–; doi:10.1039/C5CE01208B

data_7221595
_publ_section_title
;
 Polymorphism observed in dapsone--flavone cocrystals that present
 pronounced differences in solubility and stability
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6566
_journal_paper_doi               10.1039/C5CE01208B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42 H32 N2 O6 S'
_chemical_formula_weight         692.76
_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
_audit_update_record
;
2015-07-09 deposited with the CCDC.
2015-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.158(8)
_cell_angle_beta                 94.726(8)
_cell_angle_gamma                91.906(7)
_cell_formula_units_Z            4
_cell_length_a                   11.4461(14)
_cell_length_b                   11.5142(14)
_cell_length_c                   27.130(4)
_cell_measurement_temperature    296(2)
_cell_volume                     3478.8(8)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APXII-CCD'
_diffrn_measurement_method       '\f and \w 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            57275
_diffrn_reflns_theta_full        27.80
_diffrn_reflns_theta_max         27.80
_diffrn_reflns_theta_min         0.77
_exptl_absorpt_coefficient_mu    0.146
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         16072
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                6604
_reflns_number_total             16072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01208b2.cif
_cod_data_source_block           mo_2014312_0m
_cod_depositor_comments
'Adding full bibliography for 7221594--7221595.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7221595