Poly[triaqua(μ~4~-5-sulfosalicylato)potassium(I)]
Guo, Hong-Xu; Li, Guo-Ping; Liang, Min; Acta Crystallographica Section E 63 (2007) m1558–m1559; doi:10.1107/S1600536807020934

data_2213820
_publ_section_title
;
 Poly[triaqua(\m~4~-5-sulfosalicylato)potassium(I)]
;
_journal_coeditor_code           HJ3040
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1558
_journal_page_last               m1559
_journal_paper_doi               10.1107/S1600536807020934
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[K (C7 H5 O6 S) (H2 O)3]'
_chemical_formula_moiety         'C7 H11 K O9 S'
_chemical_formula_sum            'C7 H11 K O9 S'
_chemical_formula_weight         310.32
_chemical_name_systematic
;
poly[triaqua(\m~4~-5-sulfosalicylato)potassium(I)]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.394(2)
_cell_angle_beta                 81.907(2)
_cell_angle_gamma                72.313(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2648(2)
_cell_length_b                   7.2760(2)
_cell_length_c                   11.9225(4)
_cell_measurement_temperature    223(2)
_cell_volume                     594.44(3)
_computing_cell_refinement       'SMART and SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XPREP (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5725
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.8266
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1120P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2002
_reflns_number_total             2149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3040.cif
_cod_data_source_block           I
_cod_database_code               2213820
_cod_database_fobs_code          2213820