A three-dimensional polymeric potassium complex of 5-sulfonobenzene-1,2,4-tricarboxylic acid: poly[μ-aqua-aqua-μ~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
Xiong, Wei-Lu; Wang, Yu-Ling; Liu, Qing-Yan; Acta Crystallographica Section C 69 (2013) 1132–1135; doi:10.1107/S0108270113024499

data_2019169
_publ_section_title
;
 A three-dimensional polymeric potassium complex of
 5-sulfonobenzene-1,2,4-tricarboxylic acid:
 poly[\m-aqua-aqua-\m~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
;
_journal_coeditor_code           EM3061
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1132
_journal_page_last               1135
_journal_paper_doi               10.1107/S0108270113024499
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[K2 (C9 H4 O9 S) (H2 O)2]'
_chemical_formula_moiety         'C9 H8 K2 O11 S'
_chemical_formula_sum            'C9 H8 K2 O11 S'
_chemical_formula_weight         402.41
_chemical_name_systematic
;
Poly[\m-aqua-aqua-\m~9~-(2,4-dicarboxy-5-sulfonatobenzoato)-dipotassium(I)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4108(6)
_cell_length_b                   7.1795(4)
_cell_length_c                   16.9372(9)
_cell_measurement_reflns_used    6780
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.42
_cell_volume                     1380.52(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \w
_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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12572
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_correction_T_min  0.8134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0544P)^2^+0.9006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                3056
_reflns_number_total             3411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2019169