High solubility crystalline hydrates of Na and K furosemide salts
Rao Khandavilli, U. B.; Gangavaram, Swarupa; Rajesh Goud, N.; Cherukuvada, Suryanarayan; Raghavender, S.; Nangia, Ashwini; Manjunatha, Sulur G.; Nambiar, Sudhir; Pal, Sharmistha; CrystEngComm 16 (2014) 4842–; doi:10.1039/c3ce42347f

data_7216420
_publ_section_title
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 High solubility crystalline hydrates of Na and K furosemide salts
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_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4842
_journal_paper_doi               10.1039/c3ce42347f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C12 H10 Cl N2 O5 S Na . 3H2O'
_chemical_formula_sum            'C12 H16 Cl N2 Na O8 S'
_chemical_formula_weight         406.77
_chemical_melting_point          523
_chemical_name_common            'Furosemide sodium salt trihydrate'
_chemical_name_systematic
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 ? 
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.790(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9184(10)
_cell_length_b                   10.4771(6)
_cell_length_c                   7.8468(4)
_cell_measurement_reflns_used    2067
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.0020
_cell_measurement_theta_min      2.7533
_cell_volume                     1710.96(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6383
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                1797
_reflns_number_total             2921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42347f2.cif
_cod_data_source_block           Furosemide-Na-trihydrate
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '523 K' was changed to '523' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_original_cell_volume        1710.96(15)
_cod_database_code               7216420