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_4502991
_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'
_chemical_formula_structural     'C12 H11 Cl N2 O5 S, C6 H6 N2 O'
_chemical_formula_sum            'C18 H17 Cl N4 O6 S'
_chemical_formula_weight         452.869
_chemical_name_common
;
furosemide nicotinamide 1:1 cocrystal form III
;
_chemical_name_systematic
;
4-chloro-2-[(2-furanylmethyl)amino]-5-sulfamoylbenzoic acid 
pyridine-3-carboxamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.8246(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.22828(4)
_cell_length_b                   18.71272(17)
_cell_length_c                   20.12138(18)
_cell_measurement_temperature    298
_cell_volume                     1961.61(3)
_computing_cell_refinement       'PDXL Version 1.8.1.0 (Rigaku, 2010)'
_computing_data_collection       'Rigaku SmartLab'
_computing_publication_material  'PDXL Version 1.8.1.0 (Rigaku, 2010)'
_computing_structure_refinement  'PDXL Version 1.8.1.0 (Rigaku, 2010)'
_computing_structure_solution    'PDXL Version 1.8.1.0 (Rigaku, 2010)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_exptl_crystal_density_diffrn    1.53
_exptl_crystal_F_000             936.00
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.0080
_pd_meas_2theta_range_max        98.0000
_pd_meas_2theta_range_min        4.0080
_pd_meas_number_of_points        11751
_pd_proc_ls_prof_R_factor        0.0348
_pd_proc_ls_prof_wR_expected     0.0303
_pd_proc_ls_prof_wR_factor       0.0446
_refine_ls_goodness_of_fit_all   1.4711
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     91
_refine_ls_number_restraints     79
_refine_ls_shift/su_max          0.4000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.0208
_reflns_d_resolution_low         13.6803
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_total             1916
_cod_data_source_file            cg2013232_si_001.cif
_cod_data_source_block           FS_NCT_cocrystal_form_III
_cod_original_formula_sum        'C18 H17 Cl1 N4 O6 S1'
_cod_database_code               4502991
_rigaku_reference_intensity_ratio 0.39