Polymorphs and a Hydrate of Furosemide‒Nicotinamide 1:1 Cocrystal
Ueto, Takamitsu; Takata, Noriyuki; Muroyama, Norihiro; Nedu, Akimitsu; Sasaki, Akito; Tanida, Satoshi; Terada, Katsuhide; Crystal Growth & Design 12 (2012) 485–; doi:10.1021/cg2013232

data_4502993
_publ_section_title
;
 Polymorphs and a Hydrate of Furosemide--Nicotinamide 1:1 Cocrystal
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              485
_journal_paper_doi               10.1021/cg2013232
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C12 H11 Cl N2 O5 S, C6 H6 N2 O, 2(H2 O)'
_chemical_formula_sum            'C18 H21 Cl N4 O8 S'
_chemical_formula_weight         488.90
_chemical_name_common
;
furosemide nicotinamide 1:1 cocrystal hydrate
;
_chemical_name_systematic
;
4-chloro-2-[(2-furanylmethyl)amino]-5-sulfamoylbenzoic acid 
pyridine-3-carboxamide
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.5680(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   46.9784(16)
_cell_length_b                   5.09800(15)
_cell_length_c                   18.1866(6)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      3.77
_cell_volume                     4351.2(2)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1903
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21761
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.937
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.560
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     239
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0022P)^2^+0.0021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                1251
_reflns_number_total             3958
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg2013232_si_001.cif
_cod_data_source_block           FS_NCT_cocrystal_hydrate
_cod_original_cell_volume        4351.2(3)
_cod_database_code               4502993