Poly[aqua(μ~11~-4,6-dihydroxybenzene-1,3-disulfonato)dipotassium]
Xie, Zhu-Lin; Lai, Wu-Leng; Yang, Rui-Qing; Xie, Yong-Rong; Acta Crystallographica Section E 67 (2011) m1745–; doi:10.1107/S1600536811047210

data_2232973
_publ_section_title
;
 Poly[aqua(\m~11~-4,6-dihydroxybenzene-1,3-disulfonato)dipotassium]
;
_journal_coeditor_code           VM2127
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1745
_journal_paper_doi               10.1107/S1600536811047210
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[K2 (C6 H4 O8 S2) (H2 O)]'
_chemical_formula_moiety         'C6 H6 K2 O9 S2'
_chemical_formula_sum            'C6 H6 K2 O9 S2'
_chemical_formula_weight         364.43
_chemical_name_systematic
;
Poly[aqua(\m~11~-4,6-dihydroxybenzene-1,3-disulfonato)dipotassium]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3427(3)
_cell_length_b                   11.5194(5)
_cell_length_c                   14.6331(6)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.26
_cell_volume                     1217.01(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0128
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6519
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.174
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.334
_refine_ls_extinction_coef       0.0022(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0436P)^2^+0.4024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                2164
_reflns_number_total             2365
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2127.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232973
_cod_database_fobs_code          2232973