Rosiglitazone maleate 0.25-hydrate: a pseudopolymorphic form
Cuffini, Silvia L.; Faudone, Sonia; Ferro, Maribel; Garland, María Teresa; Baggio, Ricardo; Acta Crystallographica Section C 64 (2008) o119–o122; doi:10.1107/S0108270107054443

data_2016482
_publ_section_title
;
 Rosiglitazone maleate 0.25-hydrate: a pseudopolymorphic form
;
_journal_coeditor_code           GD3164
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o119
_journal_page_last               o122
_journal_paper_doi               10.1107/S0108270107054443
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C18 H20 N3 O3 S + , C4 H3 O4 - , 0.25H2 O'
_chemical_formula_moiety         'C18 H20 N3 O3 S + , C4 H3 O4 - , 0.25H2 O'
_chemical_formula_sum            'C22 H47 N3 O7.25 S'
_chemical_formula_weight         478.01
_chemical_name_common
;
Rosiglitazone maleate 0.25-hydrate
;
_chemical_name_systematic
;(+-)-5-(4-{2-[methyl(2-pyridyl)amino]ethoxy}benzyl)-1,3-thiazolidine-2,4-dione
maleate
 0.25-hydrate
;
_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                105.475(2)
_cell_angle_beta                 96.330(3)
_cell_angle_gamma                93.276(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3145(8)
_cell_length_b                   12.3555(10)
_cell_length_c                   20.8280(17)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.27
_cell_volume                     2286.6(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material
;
SHELXTL-NT (Bruker, 2001) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  'Bruker Model? CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.058
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19294
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         9856
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0685P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                5102
_reflns_number_total             9856
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3164.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_formula_sum        'C22 H47 N3 O7.25 S1'
_cod_database_code               2016482
_cod_database_fobs_code          2016482