##############################################################################
###                                                                        ###
###        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.                                        #
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# 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     2010-02-02
_journal_date_accepted     2010-02-09
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2010
_journal_volume     66
_journal_issue      3
_journal_page_first     m293
_journal_page_last     m293
_journal_paper_category     QM
_journal_coeditor_code     LH2993
_publ_contact_author_name     'Prof. Soon W. Lee'
_publ_contact_author_address
;
Department of Chemistry (BK21)
Sungkyunkwan University
Natural Science Campus
Suwon 440-746
Republic of Korea
;
_publ_contact_author_email     soonwlee@skku.edu
_publ_contact_author_fax     '82(31)2907075'
_publ_contact_author_phone     '82(31)2907066'
_publ_section_title
;\
Poly[trans-diaquabis[μ-3-(3-pyridyl)propionato-\
κ²N,O]cadmium(II)]
;
loop_
    _publ_author_name
    _publ_author_address
    'Jang, Young Ok'
;
Department of Chemistry (BK21)
Sungkyunkwan University
Natural Science Campus
Suwon 440-746
Republic of Korea
;
    'Lee, Soon W.'
;
Department of Chemistry (BK21)
Sungkyunkwan University
Natural Science Campus
Suwon 440-746
Republic of Korea
;
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Poly[trans-diaquabis[μ-3-(3-pyridyl)propionato-
κ²N,O]cadmium(II)]
;
_chemical_name_common
;
;
_chemical_formula_moiety     'C16 H20 Cd N2 O6'
_chemical_formula_sum     'C16 H20 Cd N2 O6'
_chemical_formula_iupac     '[Cd (C8 H8 N O2)2 (H2 O)2]'
_chemical_formula_weight     448.74
_chemical_melting_point     ?
_symmetry_cell_setting     'Monoclinic'
_symmetry_space_group_name_H-M     'P 21/n  '
_symmetry_space_group_name_Hall     '-P 2yn '
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     9.6934(4)
_cell_length_b     8.9082(4)
_cell_length_c     10.1199(5)
_cell_angle_alpha     90.00
_cell_angle_beta     104.309(2)
_cell_angle_gamma     90.00
_cell_volume     846.75(7)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     8598
_cell_measurement_theta_min     2.61
_cell_measurement_theta_max     28.44
_cell_measurement_temperature     296(2)
_exptl_crystal_description     'Block'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.42
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.28
_exptl_crystal_density_diffrn     1.760
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     452
_exptl_absorpt_coefficient_mu     1.325
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 1996)'
_exptl_absorpt_correction_T_min     0.6060
_exptl_absorpt_correction_T_max     0.7079
_exptl_special_details
;
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite'
_diffrn_measurement_device_type     'Bruker SMART CCD'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     12941
_diffrn_reflns_av_R_equivalents     0.0211
_diffrn_reflns_av_sigmaI/netI     0.0125
_diffrn_reflns_theta_min     3.09
_diffrn_reflns_theta_max     28.44
_diffrn_reflns_theta_full     28.44
_diffrn_measured_fraction_theta_max     0.991
_diffrn_measured_fraction_theta_full     0.991
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_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     2113
_reflns_number_gt     1911
_reflns_threshold_expression     'I>2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0184
_refine_ls_R_factor_gt     0.0160
_refine_ls_wR_factor_gt     0.0404
_refine_ls_wR_factor_ref     0.0418
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     2113
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     refall
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0233P)²+0.1949P] 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     0.299
_refine_diff_density_min     -0.218
_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'
    'Cd' 'Cd' -0.8075 1.2024
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SAINT (Bruker, 1997)'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXTL (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 0.02437(5) Uani d S 1 . .
    N N1 0.28876(11) 0.07564(12) 0.05233(11) 0.0301(2) Uani d . 1 . .
    O O1 0.61972(13) 0.02896(15) 0.22844(12) 0.0382(2) Uani d . 1 . .
    O O2 0.21558(10) 0.21211(11) 0.63186(10) 0.0359(2) Uani d . 1 . .
    O O3 0.04577(10) 0.26152(10) 0.44405(10) 0.0352(2) Uani d . 1 . .
    C C1 0.20346(15) 0.17483(15) -0.02640(14) 0.0329(3) Uani d . 1 . .
    C C2 0.07951(16) 0.22538(17) 0.00161(16) 0.0379(3) Uani d . 1 . .
    C C3 0.04061(15) 0.16952(16) 0.11451(15) 0.0357(3) Uani d . 1 . .
    C C4 0.12544(13) 0.06336(15) 0.19621(13) 0.0284(3) Uani d . 1 . .
    C C5 0.24972(16) 0.02120(15) 0.16092(16) 0.0303(3) Uani d . 1 . .
    C C6 0.08326(19) -0.01072(15) 0.31409(17) 0.0345(3) Uani d . 1 . .
    C C7 0.17242(17) 0.03087(17) 0.45527(15) 0.0325(3) Uani d . 1 . .
    C C8 0.14245(13) 0.18100(13) 0.51422(13) 0.0260(2) Uani d . 1 . .
    H H1 0.2335(18) 0.208(2) -0.1008(18) 0.042(4) Uiso d . 1 . .
    H H2 0.0224(18) 0.296(2) -0.0590(18) 0.043(4) Uiso d . 1 . .
    H H3 -0.0467(19) 0.199(2) 0.1376(18) 0.050(5) Uiso d . 1 . .
    H H5 0.314(2) -0.048(2) 0.2165(19) 0.044(5) Uiso d . 1 . .
    H H6A -0.022(2) 0.0146(17) 0.302(2) 0.045(6) Uiso d . 1 . .
    H H6B 0.0908(17) -0.1217(19) 0.3076(17) 0.039(4) Uiso d . 1 . .
    H H7A 0.274(3) 0.037(3) 0.460(2) 0.059(6) Uiso d . 1 . .
    H H7B 0.158(2) -0.041(2) 0.525(2) 0.045(5) Uiso d . 1 . .
    H HO1A 0.673(2) 0.105(3) 0.217(2) 0.066(7) Uiso d . 1 . .
    H HO1B 0.672(3) -0.041(3) 0.266(3) 0.065(7) Uiso d . 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 0.02423(8) 0.02733(8) 0.02284(8) -0.00074(4) 0.00826(5) -0.00185(4)
    N1 0.0303(5) 0.0323(6) 0.0310(6) 0.0030(4) 0.0137(4) 0.0022(4)
    O1 0.0427(6) 0.0401(6) 0.0278(5) -0.0014(5) 0.0011(5) -0.0019(4)
    O2 0.0375(5) 0.0343(5) 0.0338(5) 0.0007(4) 0.0047(4) -0.0022(4)
    O3 0.0369(5) 0.0296(5) 0.0372(5) 0.0071(4) 0.0055(4) -0.0010(4)
    C1 0.0388(7) 0.0314(6) 0.0303(7) 0.0007(5) 0.0120(6) 0.0035(5)
    C2 0.0378(7) 0.0357(7) 0.0387(8) 0.0090(6) 0.0064(6) 0.0053(6)
    C3 0.0293(6) 0.0380(7) 0.0413(8) 0.0047(5) 0.0119(6) -0.0040(6)
    C4 0.0309(6) 0.0288(6) 0.0281(6) -0.0039(5) 0.0120(5) -0.0049(5)
    C5 0.0317(7) 0.0316(7) 0.0295(7) 0.0043(5) 0.0114(6) 0.0036(5)
    C6 0.0407(8) 0.0357(8) 0.0318(8) -0.0082(5) 0.0178(6) -0.0043(5)
    C7 0.0385(8) 0.0323(6) 0.0286(7) 0.0063(6) 0.0120(6) 0.0010(5)
    C8 0.0265(6) 0.0252(6) 0.0294(6) -0.0013(4) 0.0126(5) 0.0024(5)
_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 O3 2_545 2.2704(9) yes
    Cd1 O3 4_665 2.2705(9) ?
    Cd1 O1 . 2.3306(11) yes
    Cd1 O1 3_655 2.3306(11) ?
    Cd1 N1 3_655 2.3374(10) ?
    Cd1 N1 . 2.3374(10) yes
    N1 C1 . 1.3318(17) ?
    N1 C5 . 1.3385(18) ?
    O1 HO1A . 0.88(2) ?
    O1 HO1B . 0.83(3) ?
    O2 C8 . 1.2568(15) ?
    O3 C8 . 1.2522(15) ?
    O3 Cd1 2 2.2705(9) ?
    C1 C2 . 1.3766(19) ?
    C1 H1 . 0.919(18) ?
    C2 C3 . 1.381(2) ?
    C2 H2 . 0.954(17) ?
    C3 C4 . 1.385(2) ?
    C3 H3 . 0.969(18) ?
    C4 C5 . 1.3902(18) ?
    C4 C6 . 1.5055(19) ?
    C5 H5 . 0.96(2) ?
    C6 C7 . 1.522(2) ?
    C6 H6A . 1.03(2) ?
    C6 H6B . 0.995(17) ?
    C7 C8 . 1.5213(19) ?
    C7 H7A . 0.98(2) ?
    C7 H7B . 0.99(2) ?
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
    O3 Cd1 O3 2_545 4_665 180.0 ?
    O3 Cd1 O1 2_545 . 86.35(4) yes
    O3 Cd1 O1 4_665 . 93.65(4) ?
    O3 Cd1 O1 2_545 3_655 93.65(4) ?
    O3 Cd1 O1 4_665 3_655 86.35(4) ?
    O1 Cd1 O1 . 3_655 180.00(3) ?
    O3 Cd1 N1 2_545 3_655 91.31(4) yes
    O3 Cd1 N1 4_665 3_655 88.69(4) ?
    O1 Cd1 N1 . 3_655 90.42(4) ?
    O1 Cd1 N1 3_655 3_655 89.58(4) ?
    O3 Cd1 N1 2_545 . 88.69(4) ?
    O3 Cd1 N1 4_665 . 91.31(4) ?
    O1 Cd1 N1 . . 89.58(4) yes
    O1 Cd1 N1 3_655 . 90.42(4) ?
    N1 Cd1 N1 3_655 . 180.00(5) ?
    C1 N1 C5 . . 118.16(11) ?
    C1 N1 Cd1 . . 120.32(9) ?
    C5 N1 Cd1 . . 121.52(9) ?
    Cd1 O1 HO1A . . 97.1(14) ?
    Cd1 O1 HO1B . . 118.0(18) ?
    HO1A O1 HO1B . . 109(2) ?
    C8 O3 Cd1 . 2 124.02(8) ?
    N1 C1 C2 . . 122.56(13) ?
    N1 C1 H1 . . 115.2(11) ?
    C2 C1 H1 . . 122.3(11) ?
    C1 C2 C3 . . 118.88(13) ?
    C1 C2 H2 . . 118.7(11) ?
    C3 C2 H2 . . 122.4(11) ?
    C2 C3 C4 . . 119.78(12) ?
    C2 C3 H3 . . 122.3(11) ?
    C4 C3 H3 . . 117.9(11) ?
    C3 C4 C5 . . 117.09(12) ?
    C3 C4 C6 . . 122.34(12) ?
    C5 C4 C6 . . 120.49(13) ?
    N1 C5 C4 . . 123.49(13) ?
    N1 C5 H5 . . 116.2(11) ?
    C4 C5 H5 . . 120.3(11) ?
    C4 C6 C7 . . 115.77(12) ?
    C4 C6 H6A . . 105.5(12) ?
    C7 C6 H6A . . 112.2(13) ?
    C4 C6 H6B . . 110.2(10) ?
    C7 C6 H6B . . 105.7(9) ?
    H6A C6 H6B . . 107.3(13) ?
    C8 C7 C6 . . 117.58(12) ?
    C8 C7 H7A . . 102.6(13) ?
    C6 C7 H7A . . 113.1(14) ?
    C8 C7 H7B . . 102.8(12) ?
    C6 C7 H7B . . 111.3(12) ?
    H7A C7 H7B . . 108.6(17) ?
    O3 C8 O2 . . 125.36(12) ?
    O3 C8 C7 . . 118.03(12) ?
    O2 C8 C7 . . 116.59(11) ?
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
    O1 HO1B O2 3_656 0.83(3) 2.01(3) 2.8361(16) 174(2)
    O1 HO1A O2 4_665 0.88(2) 1.94(2) 2.7546(17) 155(2)
