A co-crystal of nonahydrated disodium(II) with mixed anions from <i>m</i>-chlorobenzoic acid and furosemide
London, Bianca King; Claville, Michelle O. Fletcher; Babu, Sainath; Fronczek, Frank R.; Uppu, Rao M.; Acta Crystallographica Section E 71 (2015) 1266–1269; doi:10.1107/S2056989015017430

data_2241171
_publ_section_title
;
 A co-crystal of nonahydrated disodium(II) with mixed anions from
 <i>m</i>-chlorobenzoic acid and furosemide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1266
_journal_page_last               1269
_journal_paper_doi               10.1107/S2056989015017430
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Na2 (O H2)9 ] (C7 H4 Cl O2) (C12 H10 Cl N2 O5 S)'
_chemical_formula_moiety
'H18 Na2 O9 2+, C12 H10 Cl N2 O5 S -, C7 H4 Cl O2 -'
_chemical_formula_sum            'C19 H32 Cl2 N2 Na2 O16 S'
_chemical_formula_weight         693.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquasodium(I)]-di-\m-aqua-[triaquasodium(I)]-\m-aqua]
3-chlorobenzoate 4-chloro-2-[(furan-2-ylmethyl)amino]-5-sulfamoylbenzoate]
;
_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
_cell_angle_alpha                85.46(2)
_cell_angle_beta                 81.80(2)
_cell_angle_gamma                74.96(2)
_cell_formula_units_Z            2
_cell_length_a                   7.908(2)
_cell_length_b                   10.224(3)
_cell_length_c                   19.631(4)
_cell_measurement_reflns_used    17752
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.54
_cell_volume                     1515.7(7)
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1999)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       'Nonius KappaCCD '
_diffrn_measurement_method       '\w and \f 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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17752
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.27
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Scalepack; Otwinowski & Minor, 1997)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'lath fragment'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         10267
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                7760
_reflns_number_total             10267
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            pk2557sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2241171
_cod_database_fobs_code          2241171