Multicomponent pharmaceutical cocrystals: furosemide and pentoxifylline
Stepanovs, Dmitrijs; Mishnev, Anatoly; Acta Crystallographica Section C 68 (2012) o488–o491; doi:10.1107/S0108270112045866

data_2018729
_publ_section_title
;
 Multicomponent pharmaceutical cocrystals: furosemide and pentoxifylline
;
_journal_coeditor_code           YF3019
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o488
_journal_page_last               o491
_journal_paper_doi               10.1107/S0108270112045866
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H11 Cl N2 O5 S , C13 H18 N4 O3'
_chemical_formula_moiety         'C12 H11 Cl N2 O5 S, C13 H18 N4 O3'
_chemical_formula_sum            'C25 H29 Cl N6 O8 S'
_chemical_formula_weight         609.06
_chemical_melting_point          436
_chemical_name_common            (furosemide).(pentoxifylline)
_chemical_name_systematic
;
4-Chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic
acid--3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1<i>H</i>-purine-2,6-dione (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.1280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0948(2)
_cell_length_b                   9.3747(2)
_cell_length_c                   36.2910(10)
_cell_measurement_reflns_used    14368
_cell_measurement_temperature    190
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2749.89(12)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      190
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1502
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            10068
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1609
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.1315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                3111
_reflns_number_total             6133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018729
_cod_database_fobs_code          2018729