<i>catena</i>-Poly[[tetraaquazinc(II)]-μ-5-sulfosalicylato-κ^2^<i>O</i>:<i>O</i>']
Hecht, Elmar; Acta Crystallographica Section E 60 (2004) m1286–m1288; doi:10.1107/S1600536804020070

data_2204161
_publ_section_title
<i>catena</i>-Poly[[tetraaquazinc(II)]-\m-5-sulfosalicylato-\k^2^<i>O</i>:<i>O</i>']
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_page_last               m1288
_journal_paper_doi               10.1107/S1600536804020070
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C7 H4 O6 S) (H2 O)4]'
_chemical_formula_moiety         'C7 H12 O10 S Zn'
_chemical_formula_sum            'C7 H12 O10 S Zn'
_chemical_formula_weight         353.60
_chemical_name_systematic
;
catena-Poly[[tetraaquazinc(II)]-\m-5-sulfosalicylato-\k^2^O:O']
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.47(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.454(6)
_cell_length_b                   16.192(6)
_cell_length_c                   7.0777(14)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1194.4(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3595
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.279
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelett
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.716
_refine_ls_abs_structure_details 'Flack (1983), 982 Friedel pairs'
_refine_ls_abs_structure_Flack   0.068(11)
_refine_ls_extinction_coef       0.0101(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2444
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.064P)^2^+1.0831P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0858
_reflns_number_gt                2424
_reflns_number_total             2444
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6359.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2204161
_cod_database_fobs_code          2204161