Poly[triaqua(μ~4~-4-carboxybenzenesulfonato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(4-carboxybenzenesulfonato-κ<i>O</i>)strontium(II)]
Prochniak, G.; Videnova-Adrabinska, V.; Acta Crystallographica Section C 65 (2009) m103–m106; doi:10.1107/S0108270109001590

data_2016951
_publ_section_title
Poly[triaqua(\m~4~-4-carboxybenzenesulfonato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')(4-carboxybenzenesulfonato-\k<i>O</i>)strontium(II)]
_journal_coeditor_code           FA3171
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m103
_journal_page_last               m106
_journal_paper_doi               10.1107/S0108270109001590
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Sr (C7 H5 O5 S)2 (H2 O)3]'
_chemical_formula_moiety         'C14 H16 O13 S2 Sr'
_chemical_formula_sum            'C14 H16 O13 S2 Sr'
_chemical_formula_weight         544.01
_chemical_name_systematic
;
Poly[triaquabis(\m~4~-4-carboxybenzenesulfonato-
\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>''')strontium(II)]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.221(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5926(4)
_cell_length_b                   11.7646(2)
_cell_length_c                   7.2025(11)
_cell_measurement_reflns_used    6769
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6579
_cell_measurement_theta_min      2.4905
_cell_volume                     1912.9(3)
_computing_cell_refinement       'CrysAlis^Pro^ (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis^Pro^ (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis^Pro^ (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2007)'
_computing_publication_material
'PLATON (Spek 2003) and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction MODEL?'
_diffrn_measurement_method       '\f \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17871
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.107
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.5481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                4046
_reflns_number_total             5831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fa3171.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2016951
_cod_database_fobs_code          2016951