Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs of Furosemide?
Minkov, Vasily S.; Beloborodova, Alina A.; Drebushchak, Valeri A.; Boldyreva, Elena V.; Crystal Growth & Design 14 (2014) 513–; doi:10.1021/cg401257w

data_4509860
_publ_section_title
;
 Furosemide Solvates: Can They Serve As Precursors to Different Polymorphs
 of Furosemide?
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              513
_journal_paper_doi               10.1021/cg401257w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C12 H11 Cl1 N2 O5 S1, C4 H8 O2'
_chemical_formula_sum            'C16 H19 Cl N2 O7 S'
_chemical_formula_weight         418.85
_chemical_name_common            'furosemide 1,4-dioxane solvate'
_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           SHELXL-97
_cell_angle_alpha                86.247(5)
_cell_angle_beta                 79.053(5)
_cell_angle_gamma                80.548(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9759(5)
_cell_length_b                   10.6923(7)
_cell_length_c                   10.9369(7)
_cell_measurement_reflns_used    13251
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.90
_cell_volume                     902.74(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11250
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE; Stoe & Cie, 2003'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0524P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                3733
_reflns_number_total             4839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401257w_si_004.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4509860