##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
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#                                                                            #
# 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 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. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
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data_global
_audit_creation_method     'SHELXL-97'
_journal_date_recd_electronic     2009-11-05
_journal_date_accepted     2009-11-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2009
_journal_volume     65
_journal_issue     12
_journal_page_first     m1655
_journal_page_last     m1655
_journal_paper_category     QM
_journal_coeditor_code     KP2239
_publ_contact_author_name     'Prof. Zhong-Xiang Du'
_publ_contact_author_address
;
Department of Chemistry, Luoyang Normal University,
Luoyang, Henan 471022
People's Republic of China
;
_publ_contact_author_email     dzx6281@126.com
_publ_contact_author_fax     '86 379 65515378'
_publ_contact_author_phone     '86 379 65515378 '
_publ_section_title
;
Poly[bis[μ₂-2-(2-pyridylmethylamino)ethanesulfonato]cadmium(II)]
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Zhong-Xiang Du' ?
;
Department of Chemistry, Luoyang Normal University,
Luoyang, Henan 471022
People's Republic of China
;
    'Xin-Hong Chang' ?
;
Department of Chemistry, Luoyang Normal University,
Luoyang, Henan 471022
People's Republic of China
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[bis[μ₂-2-(2-pyridylmethylamino)ethanesulfonato]cadmium(II)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H22 Cd N4 O6 S2'
_chemical_formula_sum     'C16 H22 Cd N4 O6 S2'
_chemical_formula_iupac     '[Cd (C8 H11 N2 O3 S)2]'
_chemical_formula_weight     542.90
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     8.8982(8)
_cell_length_b     14.0206(12)
_cell_length_c     7.9040(7)
_cell_angle_alpha     90.00
_cell_angle_beta     103.5790(10)
_cell_angle_gamma     90.00
_cell_volume     958.52(15)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     3852
_cell_measurement_theta_min     2.35
_cell_measurement_theta_max     28.20
_cell_measurement_temperature     291(2)
_exptl_crystal_description     claviform
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.16
_exptl_crystal_size_min     0.12
_exptl_crystal_density_diffrn     1.881
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     548
_exptl_absorpt_coefficient_mu     1.401
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.7489
_exptl_absorpt_correction_T_max     0.8488
_exptl_special_details
;
;
_diffrn_ambient_temperature     291(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 APEXII CCD area-detector'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5691
_diffrn_reflns_av_R_equivalents     0.0113
_diffrn_reflns_av_sigmaI/netI     0.0138
_diffrn_reflns_theta_min     2.35
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.990
_diffrn_measured_fraction_theta_full     0.990
_diffrn_reflns_limit_h_min     -7
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -10
_diffrn_reflns_limit_l_max     10
_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 > 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     2178
_reflns_number_gt     2008
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0213
_refine_ls_R_factor_gt     0.0194
_refine_ls_wR_factor_gt     0.0481
_refine_ls_wR_factor_ref     0.0492
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_restrained_S_all     1.031
_refine_ls_number_reflns     2178
_refine_ls_number_parameters     133
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0237P)²+0.5977P] 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     0.475
_refine_diff_density_min     -0.378
_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'
    'N' 'N' 0.0061 0.0033
                         '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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_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_disorder_assembly
    _atom_site_disorder_group
    Cd Cd1 0.5000 0.0000 0.0000 0.02456(7) Uani d S 1 . .
    S S1 0.33469(5) 0.35013(3) 0.12343(6) 0.02701(10) Uani d . 1 . .
    O O1 0.17221(17) 0.35246(12) 0.0384(2) 0.0474(4) Uani d . 1 . .
    O O2 0.36412(18) 0.38778(10) 0.30088(18) 0.0382(3) Uani d . 1 . .
    O O3 0.43417(19) 0.39430(11) 0.0247(2) 0.0446(4) Uani d . 1 . .
    N N1 0.72897(17) 0.05064(11) -0.05239(19) 0.0265(3) Uani d . 1 . .
    N N2 0.60386(17) 0.11240(10) 0.22587(19) 0.0260(3) Uani d . 1 . .
    H H2 0.5777 0.0929 0.3250 0.031 Uiso calc R 1 . .
    C C1 0.7692(2) 0.04398(15) -0.2058(2) 0.0342(4) Uani d . 1 . .
    H H1 0.7061 0.0096 -0.2957 0.041 Uiso calc R 1 . .
    C C2 0.9010(2) 0.08650(17) -0.2341(3) 0.0409(5) Uani d . 1 . .
    H H2A 0.9275 0.0800 -0.3406 0.049 Uiso calc R 1 . .
    C C3 0.9923(2) 0.13852(18) -0.1025(3) 0.0456(5) Uani d . 1 . .
    H H3 1.0805 0.1688 -0.1196 0.055 Uiso calc R 1 . .
    C C4 0.9522(2) 0.14571(16) 0.0561(3) 0.0393(5) Uani d . 1 . .
    H H4 1.0134 0.1805 0.1468 0.047 Uiso calc R 1 . .
    C C5 0.8193(2) 0.10009(13) 0.0778(2) 0.0270(4) Uani d . 1 . .
    C C6 0.7732(2) 0.10068(13) 0.2504(2) 0.0289(4) Uani d . 1 . .
    H H6A 0.8052 0.0413 0.3111 0.035 Uiso calc R 1 . .
    H H6B 0.8260 0.1525 0.3217 0.035 Uiso calc R 1 . .
    C C7 0.5616(2) 0.21429(13) 0.1977(2) 0.0301(4) Uani d . 1 . .
    H H7A 0.6054 0.2395 0.1055 0.036 Uiso calc R 1 . .
    H H7B 0.6048 0.2499 0.3031 0.036 Uiso calc R 1 . .
    C C8 0.3876(2) 0.22747(12) 0.1489(2) 0.0289(4) Uani d . 1 . .
    H H8A 0.3435 0.1996 0.2386 0.035 Uiso calc R 1 . .
    H H8B 0.3451 0.1940 0.0409 0.035 Uiso calc R 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 0.02285(10) 0.02064(10) 0.03077(10) -0.00396(6) 0.00747(7) -0.00131(7)
    S1 0.0320(2) 0.0237(2) 0.0260(2) 0.00119(16) 0.00802(17) -0.00138(16)
    O1 0.0355(8) 0.0447(9) 0.0561(10) 0.0066(6) -0.0011(7) -0.0040(7)
    O2 0.0547(9) 0.0275(7) 0.0328(7) -0.0018(6) 0.0109(6) -0.0074(6)
    O3 0.0567(9) 0.0389(8) 0.0447(8) 0.0005(7) 0.0249(7) 0.0101(7)
    N1 0.0246(7) 0.0267(8) 0.0287(7) -0.0016(6) 0.0071(6) 0.0000(6)
    N2 0.0295(7) 0.0237(7) 0.0263(7) -0.0002(6) 0.0098(6) 0.0002(6)
    C1 0.0332(10) 0.0393(11) 0.0309(9) 0.0007(8) 0.0092(8) -0.0007(8)
    C2 0.0353(10) 0.0545(13) 0.0375(10) 0.0039(9) 0.0178(9) 0.0075(10)
    C3 0.0289(10) 0.0554(14) 0.0563(14) -0.0057(9) 0.0176(9) 0.0085(11)
    C4 0.0274(9) 0.0428(11) 0.0468(12) -0.0094(8) 0.0071(8) -0.0037(9)
    C5 0.0234(8) 0.0245(8) 0.0324(9) 0.0015(6) 0.0052(7) 0.0018(7)
    C6 0.0271(9) 0.0294(9) 0.0277(8) -0.0013(7) 0.0018(7) -0.0015(7)
    C7 0.0336(9) 0.0217(8) 0.0361(9) -0.0005(7) 0.0103(8) -0.0035(7)
    C8 0.0332(9) 0.0226(8) 0.0316(9) -0.0006(7) 0.0089(7) -0.0056(7)
_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 N1 . 2.2853(14) yes
    Cd1 N1 3_655 2.2853(14) ?
    Cd1 O2 2_645 2.3496(14) yes
    Cd1 O2 4_565 2.3497(14) ?
    Cd1 N2 . 2.3979(15) yes
    Cd1 N2 3_655 2.3979(15) ?
    S1 O1 . 1.4447(15) ?
    S1 O3 . 1.4496(15) ?
    S1 O2 . 1.4635(14) ?
    S1 C8 . 1.7821(18) ?
    O2 Cd1 2_655 2.3497(14) ?
    N1 C5 . 1.341(2) ?
    N1 C1 . 1.346(2) ?
    N2 C7 . 1.481(2) ?
    N2 C6 . 1.483(2) ?
    N2 H2 . 0.9100 ?
    C1 C2 . 1.380(3) ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.370(3) ?
    C2 H2A . 0.9300 ?
    C3 C4 . 1.385(3) ?
    C3 H3 . 0.9300 ?
    C4 C5 . 1.390(3) ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.514(2) ?
    C6 H6A . 0.9700 ?
    C6 H6B . 0.9700 ?
    C7 C8 . 1.516(3) ?
    C7 H7A . 0.9700 ?
    C7 H7B . 0.9700 ?
    C8 H8A . 0.9700 ?
    C8 H8B . 0.9700 ?
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
    N1 Cd1 N1 . 3_655 180 yes
    N1 Cd1 O2 . 2_645 89.37(5) yes
    N1 Cd1 O2 3_655 2_645 90.63(5) ?
    N1 Cd1 O2 . 4_565 90.63(5) ?
    N1 Cd1 O2 3_655 4_565 89.37(5) ?
    O2 Cd1 O2 2_645 4_565 179.9990(10)
                                     ?
    N1 Cd1 N2 . . 74.13(5) yes
    N1 Cd1 N2 3_655 . 105.87(5) ?
    O2 Cd1 N2 2_645 . 83.89(5) yes
    O2 Cd1 N2 4_565 . 96.11(5) yes
    N1 Cd1 N2 . 3_655 105.87(5) yes
    N1 Cd1 N2 3_655 3_655 74.13(5) ?
    O2 Cd1 N2 2_645 3_655 96.11(5) ?
    O2 Cd1 N2 4_565 3_655 83.89(5) ?
    N2 Cd1 N2 . 3_655 180.0 ?
    O1 S1 O3 . . 114.25(10) ?
    O1 S1 O2 . . 111.86(9) ?
    O3 S1 O2 . . 111.57(9) ?
    O1 S1 C8 . . 106.47(9) ?
    O3 S1 C8 . . 107.12(9) ?
    O2 S1 C8 . . 104.88(9) ?
    S1 O2 Cd1 . 2_655 146.26(9) ?
    C5 N1 C1 . . 119.27(16) ?
    C5 N1 Cd1 . . 114.90(11) ?
    C1 N1 Cd1 . . 125.37(13) ?
    C7 N2 C6 . . 109.95(14) ?
    C7 N2 Cd1 . . 118.81(11) ?
    C6 N2 Cd1 . . 103.10(10) ?
    C7 N2 H2 . . 108.2 ?
    C6 N2 H2 . . 108.2 ?
    Cd1 N2 H2 . . 108.2 ?
    N1 C1 C2 . . 122.17(19) ?
    N1 C1 H1 . . 118.9 ?
    C2 C1 H1 . . 118.9 ?
    C3 C2 C1 . . 118.77(19) ?
    C3 C2 H2A . . 120.6 ?
    C1 C2 H2A . . 120.6 ?
    C2 C3 C4 . . 119.59(19) ?
    C2 C3 H3 . . 120.2 ?
    C4 C3 H3 . . 120.2 ?
    C3 C4 C5 . . 119.02(19) ?
    C3 C4 H4 . . 120.5 ?
    C5 C4 H4 . . 120.5 ?
    N1 C5 C4 . . 121.17(17) ?
    N1 C5 C6 . . 116.99(15) ?
    C4 C5 C6 . . 121.80(17) ?
    N2 C6 C5 . . 111.41(14) ?
    N2 C6 H6A . . 109.3 ?
    C5 C6 H6A . . 109.3 ?
    N2 C6 H6B . . 109.3 ?
    C5 C6 H6B . . 109.3 ?
    H6A C6 H6B . . 108.0 ?
    N2 C7 C8 . . 111.36(15) ?
    N2 C7 H7A . . 109.4 ?
    C8 C7 H7A . . 109.4 ?
    N2 C7 H7B . . 109.4 ?
    C8 C7 H7B . . 109.4 ?
    H7A C7 H7B . . 108.0 ?
    C7 C8 S1 . . 111.93(12) ?
    C7 C8 H8A . . 109.2 ?
    S1 C8 H8A . . 109.2 ?
    C7 C8 H8B . . 109.2 ?
    S1 C8 H8B . . 109.2 ?
    H8A C8 H8B . . 107.9 ?
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
    O1 S1 O2 Cd1 . . . 2_655 -124.02(16) ?
    O3 S1 O2 Cd1 . . . 2_655 5.3(2) ?
    C8 S1 O2 Cd1 . . . 2_655 120.97(16) ?
    O2 Cd1 N1 C5 2_645 . . . -71.71(12) ?
    O2 Cd1 N1 C5 4_565 . . . 108.29(12) ?
    N2 Cd1 N1 C5 . . . . 12.12(12) ?
    N2 Cd1 N1 C5 3_655 . . . -167.88(12) ?
    O2 Cd1 N1 C1 2_645 . . . 116.16(16) ?
    O2 Cd1 N1 C1 4_565 . . . -63.84(16) ?
    N2 Cd1 N1 C1 . . . . -160.01(16) ?
    N2 Cd1 N1 C1 3_655 . . . 19.99(16) ?
    N1 Cd1 N2 C7 . . . . 90.73(12) ?
    N1 Cd1 N2 C7 3_655 . . . -89.27(12) ?
    O2 Cd1 N2 C7 2_645 . . . -178.19(12) ?
    O2 Cd1 N2 C7 4_565 . . . 1.81(12) ?
    N1 Cd1 N2 C6 . . . . -31.13(10) ?
    N1 Cd1 N2 C6 3_655 . . . 148.87(10) ?
    O2 Cd1 N2 C6 2_645 . . . 59.95(10) ?
    O2 Cd1 N2 C6 4_565 . . . -120.05(10) ?
    C5 N1 C1 C2 . . . . 0.0(3) ?
    Cd1 N1 C1 C2 . . . . 171.82(15) ?
    N1 C1 C2 C3 . . . . -1.1(3) ?
    C1 C2 C3 C4 . . . . 1.3(3) ?
    C2 C3 C4 C5 . . . . -0.3(3) ?
    C1 N1 C5 C4 . . . . 1.0(3) ?
    Cd1 N1 C5 C4 . . . . -171.65(15) ?
    C1 N1 C5 C6 . . . . -176.72(16) ?
    Cd1 N1 C5 C6 . . . . 10.6(2) ?
    C3 C4 C5 N1 . . . . -0.9(3) ?
    C3 C4 C5 C6 . . . . 176.77(19) ?
    C7 N2 C6 C5 . . . . -80.67(18) ?
    Cd1 N2 C6 C5 . . . . 46.99(15) ?
    N1 C5 C6 N2 . . . . -42.0(2) ?
    C4 C5 C6 N2 . . . . 140.29(18) ?
    C6 N2 C7 C8 . . . . 172.59(14) ?
    Cd1 N2 C7 C8 . . . . 54.25(18) ?
    N2 C7 C8 S1 . . . . 177.53(12) ?
    O1 S1 C8 C7 . . . . 166.69(13) ?
    O3 S1 C8 C7 . . . . 44.07(16) ?
    O2 S1 C8 C7 . . . . -74.60(15) ?
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
    _geom_hbond_publ_flag
    N2 H2 O3 4_566 0.91 2.26 3.089(2) 151.5 yes
