Poly[diaqua(μ~3~-2,3-dioxoindoline-5-sulfonato)sodium]
Mills-Robles, Heather A.; Desikan, Vasumathi; Golen, James A.; Manke, David R.; IUCrData 2 (2017) x170440–; doi:10.1107/S2414314617004400

data_1545652
_publ_section_title
;
 Poly[diaqua(\m~3~-2,3-dioxoindoline-5-sulfonato)sodium]
;
_journal_coeditor_code           WM4043
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x170440
_journal_paper_doi               10.1107/S2414314617004400
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Na (C8 H4 N O5 S) (H2 O)2]'
_chemical_formula_moiety         'C8 H8 N Na O7 S'
_chemical_formula_sum            'C8 H8 N Na O7 S'
_chemical_formula_weight         285.20
_chemical_name_systematic
;
Poly[diaqua(\m~3~-2,3-dioxoindoline-5-sulfonato)sodium]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                85.916(10)
_cell_angle_beta                 80.181(10)
_cell_angle_gamma                65.237(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4526(17)
_cell_length_b                   7.9888(19)
_cell_length_c                   10.692(2)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      3.18
_cell_volume                     569.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9782
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_min         3.047
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.2594
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2142
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+0.4169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                1775
_reflns_number_total             2142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4043sup1.cif
_cod_data_source_block           I
_cod_database_code               1545652
_shelx_estimated_absorpt_t_min   0.940
_shelx_estimated_absorpt_t_max   0.953
_shelx_hkl_checksum              20141
_shelx_res_checksum              28262
_shelxl_version_number           2014/6
_cod_database_fobs_code 1545652