##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section C. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section C, 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_I
_audit_creation_method     SHELXL97
_database_code_depnum_ccdc_archive     'CCDC 961456'
_chemical_name_systematic
;\
catena-poly[aquabis(μ₃-2,2'-{[1,2-\
phenylenebis(methylene)]bis(sulfanediyl)}dibenzoato)dicadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H34 Cd2 O9 S4'
_chemical_formula_sum     'C44 H34 Cd2 O9 S4'
_chemical_formula_iupac     '[Cd2 (C22 H16 O4 S2)2 (H2 O)]'
_chemical_formula_weight     1059.75
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     12.472(4)
_cell_length_b     12.760(4)
_cell_length_c     14.192(4)
_cell_angle_alpha     76.778(5)
_cell_angle_beta     80.258(5)
_cell_angle_gamma     68.709(4)
_cell_volume     2039.4(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3006
_cell_measurement_theta_min     2.48
_cell_measurement_theta_max     26.14
_cell_measurement_temperature     298(2)
_exptl_crystal_description     block
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.15
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.726
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1060
_exptl_absorpt_coefficient_mu     1.305
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2005)'
_exptl_absorpt_correction_T_min     0.8283
_exptl_absorpt_correction_T_max     0.8806
_exptl_special_details     ?
_diffrn_ambient_temperature     298(2)
_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 SMART APEXII CCD'
_diffrn_measurement_method     'ω and φ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     10613
_diffrn_reflns_av_R_equivalents     0.0323
_diffrn_reflns_av_sigmaI/netI     0.0816
_diffrn_reflns_theta_min     1.48
_diffrn_reflns_theta_max     26.00
_diffrn_reflns_theta_full     26.00
_diffrn_measured_fraction_theta_max     0.976
_diffrn_measured_fraction_theta_full     0.976
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -9
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_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 >
2sigma(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     7826
_reflns_number_gt     5171
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0818
_refine_ls_R_factor_gt     0.0434
_refine_ls_wR_factor_gt     0.0940
_refine_ls_wR_factor_ref     0.1119
_refine_ls_goodness_of_fit_ref     0.964
_refine_ls_restrained_S_all     0.964
_refine_ls_number_reflns     7826
_refine_ls_number_parameters     538
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0485P)²+0.0000P] 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     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.634
_refine_diff_density_min     -1.047
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cd' 'Cd' -0.8075 1.2024
                         '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'
    '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     'APEX2 (Bruker,2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND  (Brandenburg, 2008)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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 0.33555(3) 0.70091(3) 0.70573(3) 0.03459(12) Uani d . 1 1 . .
    Cd Cd2 0.47331(3) 0.65745(3) 0.40932(3) 0.03434(12) Uani d . 1 1 . .
    S S1 0.14084(11) 0.87936(11) 0.64153(10) 0.0340(3) Uani d . 1 1 . .
    S S2 0.17337(11) 0.60709(11) 0.82497(10) 0.0339(3) Uani d . 1 1 . .
    S S3 0.23750(12) 0.84680(11) 0.99173(10) 0.0329(3) Uani d . 1 1 . .
    S S4 0.24515(12) 0.74045(11) 1.34910(10) 0.0366(3) Uani d . 1 1 . .
    C C1 0.3638(4) 0.8528(4) 0.4890(4) 0.0286(12) Uani d . 1 1 . .
    C C2 0.3091(4) 0.9605(4) 0.5311(4) 0.0279(11) Uani d . 1 1 . .
    C C3 0.3601(4) 1.0455(4) 0.4965(4) 0.0350(13) Uani d . 1 1 . .
    H H3 0.4154 1.0379 0.4433 0.042 Uiso calc R 1 1 . .
    C C4 0.3295(5) 1.1404(5) 0.5401(5) 0.0430(15) Uani d . 1 1 . .
    H H4 0.3630 1.1967 0.5155 0.052 Uiso calc R 1 1 . .
    C C5 0.2496(5) 1.1508(5) 0.6200(5) 0.0445(15) Uani d . 1 1 . .
    H H5 0.2329 1.2119 0.6519 0.053 Uiso calc R 1 1 . .
    C C6 0.1934(5) 1.0712(5) 0.6539(4) 0.0380(13) Uani d . 1 1 . .
    H H6 0.1371 1.0809 0.7064 0.046 Uiso calc R 1 1 . .
    C C7 0.2217(4) 0.9755(4) 0.6084(4) 0.0284(12) Uani d . 1 1 . .
    C C8 0.0447(4) 0.9241(5) 0.7487(4) 0.0404(14) Uani d . 1 1 . .
    H H8A 0.0890 0.9019 0.8044 0.048 Uiso calc R 1 1 . .
    H H8B 0.0085 1.0066 0.7371 0.048 Uiso calc R 1 1 . .
    C C9 -0.0475(4) 0.8678(5) 0.7693(4) 0.0361(13) Uani d . 1 1 . .
    C C10 -0.1460(5) 0.9219(5) 0.7193(4) 0.0435(15) Uani d . 1 1 . .
    H H10 -0.1508 0.9882 0.6737 0.052 Uiso calc R 1 1 . .
    C C11 -0.2360(5) 0.8805(6) 0.7351(5) 0.0504(16) Uani d . 1 1 . .
    H H11 -0.3016 0.9197 0.7020 0.060 Uiso calc R 1 1 . .
    C C12 -0.2284(5) 0.7803(6) 0.8005(5) 0.0536(17) Uani d . 1 1 . .
    H H12 -0.2880 0.7504 0.8104 0.064 Uiso calc R 1 1 . .
    C C13 -0.1313(5) 0.7242(5) 0.8515(4) 0.0451(15) Uani d . 1 1 . .
    H H13 -0.1269 0.6571 0.8960 0.054 Uiso calc R 1 1 . .
    C C14 -0.0402(4) 0.7672(4) 0.8369(4) 0.0351(13) Uani d . 1 1 . .
    C C15 0.0604(4) 0.7024(5) 0.8969(4) 0.0416(14) Uani d . 1 1 . .
    H H15A 0.0358 0.6582 0.9562 0.050 Uiso calc R 1 1 . .
    H H15B 0.0897 0.7554 0.9144 0.050 Uiso calc R 1 1 . .
    C C16 0.2791(4) 0.5234(4) 0.9087(4) 0.0293(12) Uani d . 1 1 . .
    C C17 0.2587(5) 0.5340(4) 1.0067(4) 0.0381(13) Uani d . 1 1 . .
    H H17 0.1913 0.5873 1.0292 0.046 Uiso calc R 1 1 . .
    C C18 0.3411(5) 0.4635(5) 1.0702(4) 0.0413(14) Uani d . 1 1 . .
    H H18 0.3278 0.4705 1.1353 0.050 Uiso calc R 1 1 . .
    C C19 0.4417(5) 0.3838(5) 1.0387(4) 0.0438(15) Uani d . 1 1 . .
    H H19 0.4957 0.3374 1.0819 0.053 Uiso calc R 1 1 . .
    C C20 0.4606(5) 0.3742(4) 0.9419(4) 0.0369(13) Uani d . 1 1 . .
    H H20 0.5279 0.3195 0.9208 0.044 Uiso calc R 1 1 . .
    C C21 0.3831(4) 0.4431(4) 0.8748(4) 0.0292(12) Uani d . 1 1 . .
    C C22 0.4142(4) 0.4316(4) 0.7699(4) 0.0299(12) Uani d . 1 1 . .
    C C23 0.3972(5) 0.8627(4) 0.7921(4) 0.0358(13) Uani d . 1 1 . .
    C C24 0.3799(4) 0.9469(4) 0.8569(4) 0.0305(12) Uani d . 1 1 . .
    C C25 0.4345(5) 1.0279(5) 0.8247(4) 0.0392(14) Uani d . 1 1 . .
    H H25 0.4775 1.0285 0.7644 0.047 Uiso calc R 1 1 . .
    C C26 0.4272(5) 1.1076(5) 0.8795(5) 0.0466(15) Uani d . 1 1 . .
    H H26 0.4637 1.1616 0.8561 0.056 Uiso calc R 1 1 . .
    C C27 0.3651(5) 1.1055(5) 0.9688(4) 0.0439(15) Uani d . 1 1 . .
    H H27 0.3610 1.1576 1.0068 0.053 Uiso calc R 1 1 . .
    C C28 0.3086(5) 1.0275(5) 1.0036(4) 0.0381(13) Uani d . 1 1 . .
    H H28 0.2664 1.0283 1.0643 0.046 Uiso calc R 1 1 . .
    C C29 0.3135(4) 0.9464(4) 0.9486(4) 0.0282(11) Uani d . 1 1 . .
    C C30 0.1630(5) 0.8841(5) 1.1078(4) 0.0364(13) Uani d . 1 1 . .
    H H30A 0.2182 0.8743 1.1525 0.044 Uiso calc R 1 1 . .
    H H30B 0.1115 0.9630 1.0988 0.044 Uiso calc R 1 1 . .
    C C31 0.0956(4) 0.8040(4) 1.1460(4) 0.0325(12) Uani d . 1 1 . .
    C C32 -0.0127(5) 0.8318(5) 1.1132(4) 0.0444(15) Uani d . 1 1 . .
    H H32 -0.0423 0.9016 1.0721 0.053 Uiso calc R 1 1 . .
    C C33 -0.0775(6) 0.7601(7) 1.1390(5) 0.0585(18) Uani d . 1 1 . .
    H H33 -0.1491 0.7809 1.1157 0.070 Uiso calc R 1 1 . .
    C C34 -0.0337(6) 0.6574(6) 1.2000(5) 0.0582(18) Uani d . 1 1 . .
    H H34 -0.0751 0.6070 1.2167 0.070 Uiso calc R 1 1 . .
    C C35 0.0713(6) 0.6282(5) 1.2369(4) 0.0487(16) Uani d . 1 1 . .
    H H35 0.0981 0.5595 1.2800 0.058 Uiso calc R 1 1 . .
    C C36 0.1380(5) 0.6999(5) 1.2105(4) 0.0349(13) Uani d . 1 1 . .
    C C37 0.2523(5) 0.6640(5) 1.2514(4) 0.0404(14) Uani d . 1 1 . .
    H H37A 0.3096 0.6783 1.1996 0.048 Uiso calc R 1 1 . .
    H H37B 0.2770 0.5824 1.2768 0.048 Uiso calc R 1 1 . .
    C C38 0.1602(4) 0.6830(4) 1.4475(4) 0.0326(12) Uani d . 1 1 . .
    C C39 0.0485(5) 0.7573(5) 1.4655(4) 0.0443(15) Uani d . 1 1 . .
    H H39 0.0233 0.8284 1.4253 0.053 Uiso calc R 1 1 . .
    C C40 -0.0258(5) 0.7274(6) 1.5424(5) 0.0584(18) Uani d . 1 1 . .
    H H40 -0.1003 0.7780 1.5532 0.070 Uiso calc R 1 1 . .
    C C41 0.0099(6) 0.6244(6) 1.6020(6) 0.068(2) Uani d . 1 1 . .
    H H41 -0.0393 0.6046 1.6543 0.082 Uiso calc R 1 1 . .
    C C42 0.1211(6) 0.5482(6) 1.5842(5) 0.0618(19) Uani d . 1 1 . .
    H H42 0.1439 0.4770 1.6246 0.074 Uiso calc R 1 1 . .
    C C43 0.1995(4) 0.5749(4) 1.5081(4) 0.0333(12) Uani d . 1 1 . .
    C C44 0.3202(5) 0.4875(4) 1.5040(4) 0.0347(13) Uani d . 1 1 . .
    O O1 0.4159(3) 0.8556(3) 0.4060(3) 0.0373(9) Uani d . 1 1 . .
    O O1W 0.5399(4) 0.6328(4) 0.7001(3) 0.0596(12) Uani d D 1 1 . .
    H H1WA 0.582(5) 0.604(4) 0.653(3) 0.072 Uiso d D 1 1 . .
    H H1WB 0.549(5) 0.698(3) 0.690(4) 0.072 Uiso d D 1 1 . .
    O O2 0.3615(3) 0.7555(3) 0.5413(2) 0.0346(9) Uani d . 1 1 . .
    O O3 0.3748(3) 0.5153(3) 0.7027(3) 0.0421(10) Uani d . 1 1 . .
    O O4 0.4839(3) 0.3362(3) 0.7514(3) 0.0388(9) Uani d . 1 1 . .
    O O5 0.3291(3) 0.8033(3) 0.8132(3) 0.0396(9) Uani d . 1 1 . .
    O O6 0.4739(4) 0.8532(3) 0.7225(3) 0.0514(11) Uani d . 1 1 . .
    O O7 0.4014(3) 0.5106(3) 1.4487(4) 0.0624(13) Uani d . 1 1 . .
    O O8 0.3376(3) 0.3926(3) 1.5575(3) 0.0492(11) Uani d . 1 1 . .
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell esds are taken into
account individually in the estimation of esds in distances, angles and torsion
angles; correlations between esds in cell parameters are only used when they
are defined by crystal symmetry. An approximate (isotropic) treatment of cell
esds is used for estimating esds 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 O5 . 2.198(3) y
    Cd1 O3 . 2.246(3) y
    Cd1 O2 . 2.281(3) y
    Cd1 O1W . 2.368(5) y
    Cd1 S1 . 2.7741(15) y
    Cd1 S2 . 2.8392(15) y
    Cd2 O4 2_666 2.243(4) y
    Cd2 O7 1_554 2.280(4) y
    Cd2 O8 2_667 2.309(4) y
    Cd2 O1 . 2.355(3) y
    Cd2 O2 . 2.437(3) y
    Cd2 S4 1_554 2.8582(16) y
    S1 C7 . 1.794(5) ?
    S1 C8 . 1.833(6) ?
    S2 C16 . 1.794(5) ?
    S2 C15 . 1.829(5) ?
    S3 C29 . 1.792(5) ?
    S3 C30 . 1.822(5) ?
    S4 C38 . 1.790(5) ?
    S4 C37 . 1.843(5) ?
    S4 Cd2 1_556 2.8582(16) ?
    C1 O1 . 1.246(6) ?
    C1 O2 . 1.300(6) ?
    C1 C2 . 1.506(7) ?
    C2 C7 . 1.402(7) ?
    C2 C3 . 1.405(7) ?
    C3 C4 . 1.388(7) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.374(8) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.391(8) ?
    C5 H5 . 0.9300 ?
    C6 C7 . 1.415(7) ?
    C6 H6 . 0.9300 ?
    C8 C9 . 1.521(7) ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
    C9 C10 . 1.394(8) ?
    C9 C14 . 1.399(7) ?
    C10 C11 . 1.372(8) ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.380(9) ?
    C11 H11 . 0.9300 ?
    C12 C13 . 1.391(8) ?
    C12 H12 . 0.9300 ?
    C13 C14 . 1.399(7) ?
    C13 H13 . 0.9300 ?
    C14 C15 . 1.506(7) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.399(7) ?
    C16 C21 . 1.419(7) ?
    C17 C18 . 1.396(7) ?
    C17 H17 . 0.9300 ?
    C18 C19 . 1.377(7) ?
    C18 H18 . 0.9300 ?
    C19 C20 . 1.381(7) ?
    C19 H19 . 0.9300 ?
    C20 C21 . 1.387(7) ?
    C20 H20 . 0.9300 ?
    C21 C22 . 1.501(7) ?
    C22 O3 . 1.266(6) ?
    C22 O4 . 1.267(6) ?
    C23 O6 . 1.248(6) ?
    C23 O5 . 1.290(6) ?
    C23 C24 . 1.504(7) ?
    C24 C25 . 1.389(7) ?
    C24 C29 . 1.420(7) ?
    C25 C26 . 1.385(7) ?
    C25 H25 . 0.9300 ?
    C26 C27 . 1.369(8) ?
    C26 H26 . 0.9300 ?
    C27 C28 . 1.377(7) ?
    C27 H27 . 0.9300 ?
    C28 C29 . 1.410(7) ?
    C28 H28 . 0.9300 ?
    C30 C31 . 1.504(7) ?
    C30 H30A . 0.9700 ?
    C30 H30B . 0.9700 ?
    C31 C32 . 1.399(7) ?
    C31 C36 . 1.406(7) ?
    C32 C33 . 1.381(8) ?
    C32 H32 . 0.9300 ?
    C33 C34 . 1.373(9) ?
    C33 H33 . 0.9300 ?
    C34 C35 . 1.384(8) ?
    C34 H34 . 0.9300 ?
    C35 C36 . 1.401(7) ?
    C35 H35 . 0.9300 ?
    C36 C37 . 1.504(7) ?
    C37 H37A . 0.9700 ?
    C37 H37B . 0.9700 ?
    C38 C39 . 1.391(7) ?
    C38 C43 . 1.412(7) ?
    C39 C40 . 1.386(8) ?
    C39 H39 . 0.9300 ?
    C40 C41 . 1.354(9) ?
    C40 H40 . 0.9300 ?
    C41 C42 . 1.394(8) ?
    C41 H41 . 0.9300 ?
    C42 C43 . 1.398(8) ?
    C42 H42 . 0.9300 ?
    C43 C44 . 1.514(7) ?
    C44 O8 . 1.239(6) ?
    C44 O7 . 1.254(6) ?
    O1W H1WA . 0.849(10) ?
    O1W H1WB . 0.852(10) ?
    O4 Cd2 2_666 2.243(4) ?
    O7 Cd2 1_556 2.280(4) ?
    O8 Cd2 2_667 2.309(4) ?
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
    O5 Cd1 O3 . . 136.94(14) y
    O5 Cd1 O2 . . 125.09(13) y
    O3 Cd1 O2 . . 95.41(13) y
    O5 Cd1 O1W . . 88.86(14) y
    O3 Cd1 O1W . . 79.27(14) y
    O2 Cd1 O1W . . 85.85(14) y
    O5 Cd1 S1 . . 85.59(10) y
    O3 Cd1 S1 . . 125.70(10) y
    O2 Cd1 S1 . . 70.36(9) y
    O1W Cd1 S1 . . 145.89(12) y
    O5 Cd1 S2 . . 91.85(10) y
    O3 Cd1 S2 . . 66.46(10) y
    O2 Cd1 S2 . . 131.51(9) y
    O1W Cd1 S2 . . 129.50(12) y
    S1 Cd1 S2 . . 84.36(5) y
    O4 Cd2 O7 2_666 1_554 100.24(15) y
    O4 Cd2 O8 2_666 2_667 94.95(14) y
    O7 Cd2 O8 1_554 2_667 114.49(14) y
    O4 Cd2 O1 2_666 . 97.06(13) y
    O7 Cd2 O1 1_554 . 141.03(13) y
    O8 Cd2 O1 2_667 . 98.34(13) y
    O4 Cd2 O2 2_666 . 147.81(12) y
    O7 Cd2 O2 1_554 . 95.85(14) y
    O8 Cd2 O2 2_667 . 103.48(13) y
    O1 Cd2 O2 . . 54.65(12) y
    O4 Cd2 S4 2_666 1_554 80.20(10) y
    O7 Cd2 S4 1_554 1_554 71.74(11) y
    O8 Cd2 S4 2_667 1_554 172.88(10) y
    O1 Cd2 S4 . 1_554 77.23(9) y
    O2 Cd2 S4 . 1_554 78.65(9) y
    C7 S1 C8 . . 104.6(2) ?
    C7 S1 Cd1 . . 90.72(16) ?
    C8 S1 Cd1 . . 107.91(19) ?
    C16 S2 C15 . . 103.9(2) ?
    C16 S2 Cd1 . . 90.75(17) ?
    C15 S2 Cd1 . . 116.0(2) ?
    C29 S3 C30 . . 103.7(2) ?
    C38 S4 C37 . . 103.5(3) ?
    C38 S4 Cd2 . 1_556 105.38(17) ?
    C37 S4 Cd2 . 1_556 105.98(18) ?
    O1 C1 O2 . . 119.7(4) ?
    O1 C1 C2 . . 120.3(5) ?
    O2 C1 C2 . . 119.9(4) ?
    C7 C2 C3 . . 118.8(4) ?
    C7 C2 C1 . . 124.8(4) ?
    C3 C2 C1 . . 116.0(4) ?
    C4 C3 C2 . . 121.3(5) ?
    C4 C3 H3 . . 119.3 ?
    C2 C3 H3 . . 119.3 ?
    C5 C4 C3 . . 119.6(5) ?
    C5 C4 H4 . . 120.2 ?
    C3 C4 H4 . . 120.2 ?
    C4 C5 C6 . . 120.8(5) ?
    C4 C5 H5 . . 119.6 ?
    C6 C5 H5 . . 119.6 ?
    C5 C6 C7 . . 120.0(5) ?
    C5 C6 H6 . . 120.0 ?
    C7 C6 H6 . . 120.0 ?
    C2 C7 C6 . . 119.3(5) ?
    C2 C7 S1 . . 119.4(4) ?
    C6 C7 S1 . . 121.2(4) ?
    C9 C8 S1 . . 109.3(4) ?
    C9 C8 H8A . . 109.8 ?
    S1 C8 H8A . . 109.8 ?
    C9 C8 H8B . . 109.8 ?
    S1 C8 H8B . . 109.8 ?
    H8A C8 H8B . . 108.3 ?
    C10 C9 C14 . . 118.6(5) ?
    C10 C9 C8 . . 117.6(5) ?
    C14 C9 C8 . . 123.8(5) ?
    C11 C10 C9 . . 122.2(6) ?
    C11 C10 H10 . . 118.9 ?
    C9 C10 H10 . . 118.9 ?
    C10 C11 C12 . . 119.4(6) ?
    C10 C11 H11 . . 120.3 ?
    C12 C11 H11 . . 120.3 ?
    C11 C12 C13 . . 119.8(6) ?
    C11 C12 H12 . . 120.1 ?
    C13 C12 H12 . . 120.1 ?
    C12 C13 C14 . . 120.9(6) ?
    C12 C13 H13 . . 119.5 ?
    C14 C13 H13 . . 119.5 ?
    C13 C14 C9 . . 119.0(5) ?
    C13 C14 C15 . . 117.4(5) ?
    C9 C14 C15 . . 123.6(5) ?
    C14 C15 S2 . . 108.4(4) ?
    C14 C15 H15A . . 110.0 ?
    S2 C15 H15A . . 110.0 ?
    C14 C15 H15B . . 110.0 ?
    S2 C15 H15B . . 110.0 ?
    H15A C15 H15B . . 108.4 ?
    C17 C16 C21 . . 120.0(5) ?
    C17 C16 S2 . . 121.0(4) ?
    C21 C16 S2 . . 118.9(4) ?
    C18 C17 C16 . . 119.1(5) ?
    C18 C17 H17 . . 120.5 ?
    C16 C17 H17 . . 120.5 ?
    C19 C18 C17 . . 121.6(5) ?
    C19 C18 H18 . . 119.2 ?
    C17 C18 H18 . . 119.2 ?
    C18 C19 C20 . . 118.7(5) ?
    C18 C19 H19 . . 120.6 ?
    C20 C19 H19 . . 120.6 ?
    C19 C20 C21 . . 122.4(5) ?
    C19 C20 H20 . . 118.8 ?
    C21 C20 H20 . . 118.8 ?
    C20 C21 C16 . . 118.1(5) ?
    C20 C21 C22 . . 118.8(5) ?
    C16 C21 C22 . . 123.1(5) ?
    O3 C22 O4 . . 121.6(5) ?
    O3 C22 C21 . . 121.0(5) ?
    O4 C22 C21 . . 117.4(5) ?
    O6 C23 O5 . . 123.5(5) ?
    O6 C23 C24 . . 120.3(5) ?
    O5 C23 C24 . . 116.2(5) ?
    C25 C24 C29 . . 119.0(5) ?
    C25 C24 C23 . . 117.2(5) ?
    C29 C24 C23 . . 123.8(5) ?
    C26 C25 C24 . . 122.2(5) ?
    C26 C25 H25 . . 118.9 ?
    C24 C25 H25 . . 118.9 ?
    C27 C26 C25 . . 118.8(5) ?
    C27 C26 H26 . . 120.6 ?
    C25 C26 H26 . . 120.6 ?
    C26 C27 C28 . . 121.2(5) ?
    C26 C27 H27 . . 119.4 ?
    C28 C27 H27 . . 119.4 ?
    C27 C28 C29 . . 121.1(5) ?
    C27 C28 H28 . . 119.5 ?
    C29 C28 H28 . . 119.5 ?
    C28 C29 C24 . . 117.8(5) ?
    C28 C29 S3 . . 121.5(4) ?
    C24 C29 S3 . . 120.7(4) ?
    C31 C30 S3 . . 105.7(3) ?
    C31 C30 H30A . . 110.6 ?
    S3 C30 H30A . . 110.6 ?
    C31 C30 H30B . . 110.6 ?
    S3 C30 H30B . . 110.6 ?
    H30A C30 H30B . . 108.7 ?
    C32 C31 C36 . . 118.1(5) ?
    C32 C31 C30 . . 118.6(5) ?
    C36 C31 C30 . . 123.2(5) ?
    C33 C32 C31 . . 122.8(6) ?
    C33 C32 H32 . . 118.6 ?
    C31 C32 H32 . . 118.6 ?
    C34 C33 C32 . . 118.5(6) ?
    C34 C33 H33 . . 120.8 ?
    C32 C33 H33 . . 120.8 ?
    C33 C34 C35 . . 120.6(6) ?
    C33 C34 H34 . . 119.7 ?
    C35 C34 H34 . . 119.7 ?
    C34 C35 C36 . . 121.3(6) ?
    C34 C35 H35 . . 119.3 ?
    C36 C35 H35 . . 119.3 ?
    C35 C36 C31 . . 118.6(5) ?
    C35 C36 C37 . . 119.5(5) ?
    C31 C36 C37 . . 121.9(5) ?
    C36 C37 S4 . . 112.5(4) ?
    C36 C37 H37A . . 109.1 ?
    S4 C37 H37A . . 109.1 ?
    C36 C37 H37B . . 109.1 ?
    S4 C37 H37B . . 109.1 ?
    H37A C37 H37B . . 107.8 ?
    C39 C38 C43 . . 119.9(5) ?
    C39 C38 S4 . . 114.4(4) ?
    C43 C38 S4 . . 125.6(4) ?
    C40 C39 C38 . . 121.2(6) ?
    C40 C39 H39 . . 119.4 ?
    C38 C39 H39 . . 119.4 ?
    C41 C40 C39 . . 120.0(6) ?
    C41 C40 H40 . . 120.0 ?
    C39 C40 H40 . . 120.0 ?
    C40 C41 C42 . . 119.5(6) ?
    C40 C41 H41 . . 120.2 ?
    C42 C41 H41 . . 120.2 ?
    C41 C42 C43 . . 122.5(6) ?
    C41 C42 H42 . . 118.7 ?
    C43 C42 H42 . . 118.7 ?
    C42 C43 C38 . . 116.8(5) ?
    C42 C43 C44 . . 116.1(5) ?
    C38 C43 C44 . . 127.0(5) ?
    O8 C44 O7 . . 120.3(5) ?
    O8 C44 C43 . . 118.6(5) ?
    O7 C44 C43 . . 121.1(5) ?
    C1 O1 Cd2 . . 95.4(3) ?
    Cd1 O1W H1WA . . 121(5) ?
    Cd1 O1W H1WB . . 98(4) ?
    H1WA O1W H1WB . . 102(2) ?
    C1 O2 Cd1 . . 130.5(3) ?
    C1 O2 Cd2 . . 90.2(3) ?
    Cd1 O2 Cd2 . . 134.19(15) ?
    C22 O3 Cd1 . . 126.4(3) ?
    C22 O4 Cd2 . 2_666 111.1(3) ?
    C23 O5 Cd1 . . 116.1(3) ?
    C44 O7 Cd2 . 1_556 137.1(4) ?
    C44 O8 Cd2 . 2_667 102.8(3) ?
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
    O1W H1WA O7 2_667 0.849(10) 2.21(3) 2.935(6) 144(5)
    O1W H1WB O6 . 0.852(10) 1.99(3) 2.706(6) 141(5)
    C4 H4 O8 1_564 0.93 2.60 3.321(6) 135.0
    C26 H26 O4 1_565 0.93 2.45 3.309(7) 153.8
data_global
_journal_date_recd_electronic     2013-08-06
_journal_date_accepted     2013-09-17
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2013
_journal_volume     69
_journal_issue     10
_journal_page_first     1147
_journal_page_last     1151
_journal_paper_category     FM
_journal_paper_doi     10.1107/S0108270113025699
_journal_coeditor_code     KY3038
_publ_contact_author_name     'Di Sun'
_publ_contact_author_address
;
School of Chemistry and Chemical Engineering
Shandong University
Jinan 250100
People's Republic of China
;
_publ_contact_author_email     dsun@sdu.edu.cn
_publ_contact_author_fax     +86-531-88364218
_publ_contact_author_phone     +86-531-88364218
_publ_section_title
;
A one-dimensional cadmium metal--organic chain based on a [Cd₄(COO)₄]
secondary building unit and a flexible dicarboxylic acid ligand
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Deng, Yong-Kai'
;
Key Laboratory of Colloid and Interface Chemistry
Ministry of Education
School of Chemistry and Chemical Engineering
Shandong University
Jinan
Shandong 250100
People's Republic of China
;
    'Yan, Zhi-Hao'
;
Key Laboratory of Colloid and Interface Chemistry
Ministry of Education
School of Chemistry and Chemical Engineering
Shandong University
Jinan
Shandong 250100
People's Republic of China
;
    'Sun, Di'
;
Key Laboratory of Colloid and Interface Chemistry
Ministry of Education
School of Chemistry and Chemical Engineering
Shandong University
Jinan
Shandong 250100
People's Republic of China
;
_publ_section_synopsis     .
