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

data_2018730
_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, H2 O'
_chemical_formula_moiety         'C12 H11 Cl N2 O5 S, C13 H18 N4 O3, H2 O'
_chemical_formula_sum            'C25 H31 Cl N6 O9 S'
_chemical_formula_weight         627.08
_chemical_melting_point          435
_chemical_name_common            (furosemide).(pentoxifylline).(water)
_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--
water (1/1/1)
;
_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           SHELXL97
_cell_angle_alpha                92.6490(10)
_cell_angle_beta                 99.170(2)
_cell_angle_gamma                111.4660(10)
_cell_formula_units_Z            2
_cell_length_a                   8.4052(2)
_cell_length_b                   9.4494(3)
_cell_length_c                   19.6748(9)
_cell_measurement_reflns_used    1943
_cell_measurement_temperature    190
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      0.8
_cell_volume                     1426.35(9)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10153
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.270
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6429
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.0796
_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^)+(0.0690P)^2^+1.3485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                3592
_reflns_number_total             6429
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yf3019.cif
_cod_data_source_block           II
_cod_database_code               2018730
_cod_database_fobs_code          2018730