##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'form.cif (version 2.0)'
_journal_data_validation_number     ?
_journal_date_recd_electronic     2011-12-19
_journal_date_accepted     2012-02-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      3
_journal_page_first     m267
_journal_page_last     m267
_journal_paper_category     QM
_journal_paper_doi     10.1107/S160053681200445X
_journal_coeditor_code     HB6572
_publ_contact_author_name     'Dr Zhan-Ling Ma'
_publ_contact_author_address
;  College of Chemistry and Chemical Engineering of Bohai University,
Jinzhou, Liaoning 121000
People's Republic of China
;
_publ_contact_author_email     bhumzling@163.com
_publ_contact_author_fax     '+86 416 3400302'
_publ_contact_author_phone     '+86 416 3400302'
_publ_section_title
;
catena-Poly[(diaquacadmium)-\
μ-4,4'-[sulfonylbis(1,4-phenyleneoxy)]diacetato-\
κ⁴O,O':O'',O''']
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhan-Ling Ma' .
;
College of Chemistry and Chemical Engineering of Bohai University
Jinzhou
Liaoning 121000
People's Republic of China
;
data_I
_chemical_name_systematic
;
catena-Poly[(diaquacadmium)-
μ-4,4'-[sulfonylbis(1,4-phenyleneoxy)]diacetato-
κ⁴O,O':O'',O''']
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H16 Cd O10 S'
_chemical_formula_sum     'C16 H16 Cd O10 S'
_chemical_formula_iupac     '[Cd (C16 H12 O8 S) (H2 O)2]'
_chemical_formula_weight     512.75
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2'
_symmetry_space_group_name_Hall     'C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     11.9274(11)
_cell_length_b     5.3995(5)
_cell_length_c     14.8194(14)
_cell_angle_alpha     90.00
_cell_angle_beta     111.6920(10)
_cell_angle_gamma     90.00
_cell_volume     886.81(14)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     1449
_cell_measurement_theta_min     2.96
_cell_measurement_theta_max     25.95
_cell_measurement_temperature     295
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.14
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.920
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     512
_exptl_absorpt_coefficient_mu     1.405
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.8169
_exptl_absorpt_correction_T_max     0.8495
_exptl_special_details
;
;
_diffrn_ambient_temperature     295
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     2364
_diffrn_reflns_av_R_equivalents     0.0204
_diffrn_reflns_av_sigmaI/netI     0.0323
_diffrn_reflns_theta_min     1.48
_diffrn_reflns_theta_max     25.05
_diffrn_reflns_theta_full     25.05
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -3
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     16
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     0
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     1240
_reflns_number_gt     1220
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0207
_refine_ls_R_factor_gt     0.0199
_refine_ls_wR_factor_gt     0.0436
_refine_ls_wR_factor_ref     0.0439
_refine_ls_goodness_of_fit_ref     1.003
_refine_ls_restrained_S_all     1.002
_refine_ls_number_reflns     1240
_refine_ls_number_parameters     128
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0235P)²+0.0192P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.232
_refine_diff_density_min     -0.342
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983), 361 Friedel pairs'
_refine_ls_abs_structure_Flack     0.04(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'SHELXTL (Sheldrick, 2008)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 1.0000 -0.5416 0.5000 0.02782(11) Uani d S 1 2 . .
    S S1 0.5000 0.8539(2) 0.0000 0.0263(3) Uani d S 1 2 . .
    O O1 0.7967(2) 0.1490(5) 0.2934(2) 0.0378(7) Uani d . 1 1 . .
    O O2 0.9342(2) -0.2296(5) 0.38439(17) 0.0291(6) Uani d . 1 1 . .
    O O3 0.7996(2) -0.3705(5) 0.44023(18) 0.0329(6) Uani d . 1 1 . .
    O O4 1.0681(2) -0.8139(5) 0.4240(2) 0.0464(8) Uani d . 1 1 . .
    H H10 1.1352 -0.8433 0.4183 0.070 Uiso d R 1 1 . .
    H H9 1.0227 -0.9369 0.3993 0.070 Uiso d R 1 1 . .
    O O5 0.4191(2) 0.9887(8) 0.03394(16) 0.0355(7) Uani d . 1 1 . .
    C C1 0.7421(3) -0.0213(13) 0.3363(2) 0.0287(8) Uani d . 1 1 . .
    H H1A 0.6732 -0.0974 0.2865 0.034 Uiso calc R 1 1 . .
    H H1B 0.7134 0.0647 0.3811 0.034 Uiso calc R 1 1 . .
    C C2 0.8317(3) -0.2201(7) 0.3903(2) 0.0263(8) Uani d . 1 1 . .
    C C3 0.7219(3) 0.3149(7) 0.2293(3) 0.0287(9) Uani d . 1 1 . .
    C C4 0.6016(3) 0.3498(7) 0.2148(3) 0.0299(8) Uani d . 1 1 . .
    H H4 0.5662 0.2610 0.2510 0.036 Uiso calc R 1 1 . .
    C C5 0.5347(3) 0.5185(6) 0.1457(2) 0.0278(11) Uani d . 1 1 . .
    H H5 0.4537 0.5432 0.1353 0.033 Uiso calc R 1 1 . .
    C C6 0.5877(3) 0.6509(7) 0.0921(2) 0.0248(8) Uani d . 1 1 . .
    C C7 0.7089(3) 0.6174(7) 0.1081(3) 0.0312(9) Uani d . 1 1 . .
    H H7 0.7450 0.7081 0.0728 0.037 Uiso calc R 1 1 . .
    C C8 0.7754(3) 0.4480(16) 0.1770(2) 0.0318(8) Uani d . 1 1 . .
    H H8 0.8567 0.4240 0.1880 0.038 Uiso calc R 1 1 . .
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Cd1 0.02314(18) 0.02072(17) 0.0399(2) 0.000 0.01196(14) 0.000
    S1 0.0293(7) 0.0238(6) 0.0259(7) 0.000 0.0104(6) 0.000
    O1 0.0261(15) 0.0370(16) 0.0488(17) 0.0028(12) 0.0121(13) 0.0190(14)
    O2 0.0236(14) 0.0289(14) 0.0338(14) -0.0016(11) 0.0093(11) 0.0018(12)
    O3 0.0250(14) 0.0341(16) 0.0397(15) 0.0016(11) 0.0121(12) 0.0111(12)
    O4 0.0321(16) 0.0350(17) 0.082(2) -0.0108(13) 0.0322(15) -0.0233(15)
    O5 0.0391(13) 0.031(2) 0.0373(12) 0.0036(16) 0.0152(10) -0.0078(15)
    C1 0.0239(16) 0.028(2) 0.0323(16) 0.008(3) 0.0082(13) 0.006(3)
    C2 0.022(2) 0.0256(19) 0.0265(19) -0.0037(15) 0.0030(16) -0.0013(16)
    C3 0.027(2) 0.027(2) 0.0281(19) -0.0019(16) 0.0057(17) 0.0037(16)
    C4 0.029(2) 0.033(2) 0.029(2) -0.0018(16) 0.0119(18) 0.0063(15)
    C5 0.0245(18) 0.028(3) 0.0309(18) 0.0018(14) 0.0099(15) 0.0016(14)
    C6 0.026(2) 0.0250(19) 0.0223(18) -0.0019(15) 0.0073(15) -0.0029(16)
    C7 0.031(2) 0.036(2) 0.031(2) -0.0013(17) 0.0156(18) 0.0018(17)
    C8 0.0247(16) 0.035(2) 0.0379(18) -0.001(3) 0.0145(13) 0.005(3)
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cd1 O4 2_756 2.183(3) ?
    Cd1 O4 . 2.183(3) y
    Cd1 O2 2_756 2.323(3) ?
    Cd1 O2 . 2.323(3) y
    Cd1 O3 2_756 2.405(2) ?
    Cd1 O3 . 2.405(2) y
    S1 O5 . 1.439(3) ?
    S1 O5 2_655 1.439(3) ?
    S1 C6 2_655 1.762(4) ?
    S1 C6 . 1.762(4) ?
    O1 C3 . 1.369(5) ?
    O1 C1 . 1.407(6) ?
    O2 C2 . 1.259(4) ?
    O3 C2 . 1.249(4) ?
    O4 H10 . 0.8499 ?
    O4 H9 . 0.8500 ?
    C1 C2 . 1.518(6) ?
    C1 H1A . 0.9700 ?
    C1 H1B . 0.9700 ?
    C3 C8 . 1.375(6) ?
    C3 C4 . 1.383(5) ?
    C4 C5 . 1.382(5) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.383(5) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.387(5) ?
    C7 C8 . 1.382(7) ?
    C7 H7 . 0.9300 ?
    C8 H8 . 0.9300 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O4 Cd1 O4 2_756 . 95.33(15) ?
    O4 Cd1 O2 2_756 2_756 101.35(10) ?
    O4 Cd1 O2 . 2_756 141.27(9) ?
    O4 Cd1 O2 2_756 . 141.27(9) ?
    O4 Cd1 O2 . . 101.35(10) ?
    O2 Cd1 O2 2_756 . 87.01(13) ?
    O4 Cd1 O3 2_756 2_756 125.27(10) ?
    O4 Cd1 O3 . 2_756 86.56(9) ?
    O2 Cd1 O3 2_756 2_756 55.32(8) ?
    O2 Cd1 O3 . 2_756 90.67(9) ?
    O4 Cd1 O3 2_756 . 86.56(9) ?
    O4 Cd1 O3 . . 125.27(10) ?
    O2 Cd1 O3 2_756 . 90.67(9) ?
    O2 Cd1 O3 . . 55.32(8) y
    O3 Cd1 O3 2_756 . 134.81(13) ?
    O5 S1 O5 . 2_655 119.3(4) ?
    O5 S1 C6 . 2_655 107.61(17) ?
    O5 S1 C6 2_655 2_655 109.06(16) ?
    O5 S1 C6 . . 109.06(16) ?
    O5 S1 C6 2_655 . 107.61(17) ?
    C6 S1 C6 2_655 . 103.0(2) ?
    C3 O1 C1 . . 116.7(3) ?
    C2 O2 Cd1 . . 92.9(2) ?
    C2 O3 Cd1 . . 89.3(2) ?
    Cd1 O4 H10 . . 136.1 ?
    Cd1 O4 H9 . . 116.7 ?
    H10 O4 H9 . . 106.5 ?
    O1 C1 C2 . . 110.3(3) ?
    O1 C1 H1A . . 109.6 ?
    C2 C1 H1A . . 109.6 ?
    O1 C1 H1B . . 109.6 ?
    C2 C1 H1B . . 109.6 ?
    H1A C1 H1B . . 108.1 ?
    O3 C2 O2 . . 122.2(3) ?
    O3 C2 C1 . . 117.5(3) ?
    O2 C2 C1 . . 120.3(3) ?
    O1 C3 C8 . . 114.5(4) ?
    O1 C3 C4 . . 124.7(4) ?
    C8 C3 C4 . . 120.8(4) ?
    C5 C4 C3 . . 119.1(3) ?
    C5 C4 H4 . . 120.4 ?
    C3 C4 H4 . . 120.4 ?
    C4 C5 C6 . . 120.3(3) ?
    C4 C5 H5 . . 119.8 ?
    C6 C5 H5 . . 119.8 ?
    C5 C6 C7 . . 120.2(3) ?
    C5 C6 S1 . . 120.0(3) ?
    C7 C6 S1 . . 119.8(3) ?
    C8 C7 C6 . . 119.3(3) ?
    C8 C7 H7 . . 120.3 ?
    C6 C7 H7 . . 120.3 ?
    C3 C8 C7 . . 120.2(3) ?
    C3 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O4 Cd1 O2 C2 2_756 . . . 14.8(3) ?
    O4 Cd1 O2 C2 . . . . 128.5(2) ?
    O2 Cd1 O2 C2 2_756 . . . -89.6(2) ?
    O3 Cd1 O2 C2 2_756 . . . -144.9(2) ?
    O3 Cd1 O2 C2 . . . . 3.3(2) ?
    C2 Cd1 O2 C2 2_756 . . . -117.5(2) ?
    O4 Cd1 O3 C2 2_756 . . . -176.1(2) ?
    O4 Cd1 O3 C2 . . . . -82.0(2) ?
    O2 Cd1 O3 C2 2_756 . . . 82.6(2) ?
    O2 Cd1 O3 C2 . . . . -3.3(2) ?
    O3 Cd1 O3 C2 2_756 . . . 44.85(19) ?
    C2 Cd1 O3 C2 2_756 . . . 65.7(3) ?
    C3 O1 C1 C2 . . . . 169.6(3) ?
    Cd1 O3 C2 O2 . . . . 5.9(3) ?
    Cd1 O3 C2 C1 . . . . -173.9(3) ?
    Cd1 O2 C2 O3 . . . . -6.1(4) ?
    Cd1 O2 C2 C1 . . . . 173.7(3) ?
    O1 C1 C2 O3 . . . . 173.0(3) ?
    O1 C1 C2 O2 . . . . -6.7(5) ?
    C1 O1 C3 C8 . . . . -169.3(4) ?
    C1 O1 C3 C4 . . . . 9.8(6) ?
    O1 C3 C4 C5 . . . . -178.2(3) ?
    C8 C3 C4 C5 . . . . 0.9(6) ?
    C3 C4 C5 C6 . . . . -0.1(5) ?
    C4 C5 C6 C7 . . . . -0.8(5) ?
    C4 C5 C6 S1 . . . . 176.8(3) ?
    O5 S1 C6 C5 . . . . 41.8(3) ?
    O5 S1 C6 C5 2_655 . . . 172.5(3) ?
    C6 S1 C6 C5 2_655 . . . -72.3(3) ?
    O5 S1 C6 C7 . . . . -140.6(3) ?
    O5 S1 C6 C7 2_655 . . . -9.9(4) ?
    C6 S1 C6 C7 2_655 . . . 105.2(3) ?
    C5 C6 C7 C8 . . . . 1.0(6) ?
    S1 C6 C7 C8 . . . . -176.6(4) ?
    O1 C3 C8 C7 . . . . 178.4(5) ?
    C4 C3 C8 C7 . . . . -0.7(8) ?
    C6 C7 C8 C3 . . . . -0.2(8) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O4 H9 O2 1_545 0.85 1.87 2.691(4) 163
    O4 H10 O3 3_545 0.85 1.87 2.699(3) 164
