#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203143
loop_
_publ_author_name
'Liao, Ju-Hsiou'
'Ho, Chien-De'
_publ_section_title
Poly[diaqua[μ-1,2-bis(4-pyridyl)ethene-κ²N:N']tetrakis(μ-isonicotinato-κ²N:O)dicadmium(II)]
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m156
_journal_page_last               m158
_journal_paper_doi               10.1107/S1600536803025340
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd2 (C6 H4 N O2)4 (C12 H10 N2) (H2 O)2]'
_chemical_formula_moiety         'C18 H15 Cd N3 O5'
_chemical_formula_sum            'C18 H15 Cd N3 O5'
_chemical_formula_weight         465.74
_chemical_name_systematic        ?
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 112.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6311(19)
_cell_length_b                   14.6070(19)
_cell_length_c                   11.1428(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      12.32
_cell_volume                     1893.3(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1992)'
_computing_data_reduction        'SHELXTL XPREP (Bruker, 1994)'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXTL XCIF'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       θ/2θ
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3920
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.7972
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.597
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0288P)²+1.2195P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                1647
_reflns_number_total             1737
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6376.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2203143
_cod_database_fobs_code          2203143
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'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_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_type_symbol
Cd 0.221543(17) 0.5000 0.320511(19) 0.01853(12) Uani d S 1 Cd
N1 0.2859(2) 0.5000 0.5487(3) 0.0282(6) Uani d S 1 N
N2 0.58932(17) 0.11980(15) 0.29590(19) 0.0304(5) Uani d . 1 N
O1 0.1525(2) 0.5000 0.0914(2) 0.0281(5) Uani d S 1 O
O2 0.35581(14) 0.38724(12) 0.33713(16) 0.0300(4) Uani d . 1 O
O3 0.2870(2) 0.35810(16) 0.12321(19) 0.0597(7) Uani d . 1 O
C1 0.3997(3) 0.5000 0.6125(3) 0.0322(8) Uani d S 1 C
H1 0.4449 0.5000 0.5636 0.039 Uiso calc SR 1 H
C2 0.4542(3) 0.5000 0.7453(3) 0.0337(8) Uani d S 1 C
H2 0.5341 0.5000 0.7841 0.040 Uiso calc SR 1 H
C3 0.3907(3) 0.5000 0.8220(3) 0.0384(9) Uani d S 1 C
C4 0.2721(4) 0.5000 0.7561(4) 0.0684(18) Uani d S 1 C
H4 0.2250 0.5000 0.8028 0.082 Uiso calc SR 1 H
C5 0.2240(3) 0.5000 0.6223(4) 0.0527(13) Uani d S 1 C
H5 0.1443 0.5000 0.5808 0.063 Uiso calc SR 1 H
C6 0.4447(3) 0.5000 0.9643(4) 0.0512(12) Uani d S 1 C
H6 0.3957 0.5000 1.0085 0.061 Uiso calc SR 1 H
C7 0.3524(2) 0.34318(18) 0.2385(2) 0.0317(5) Uani d . 1 C
C8 0.4373(2) 0.26547(18) 0.2600(2) 0.0311(5) Uani d . 1 C
C9 0.5379(2) 0.25962(18) 0.3715(2) 0.0344(6) Uani d . 1 C
H9 0.5561 0.3044 0.4358 0.041 Uiso calc R 1 H
C10 0.6099(2) 0.18612(18) 0.3848(2) 0.0334(6) Uani d . 1 C
H10 0.6766 0.1824 0.4600 0.040 Uiso calc R 1 H
C11 0.4935(2) 0.1277(2) 0.1875(3) 0.0404(7) Uani d . 1 C
H11 0.4784 0.0830 0.1234 0.048 Uiso calc R 1 H
C12 0.4169(2) 0.1982(2) 0.1663(3) 0.0428(7) Uani d . 1 C
H12 0.3516 0.2008 0.0894 0.051 Uiso calc R 1 H
H1W 0.194(3) 0.454(2) 0.092(3) 0.062(11) Uiso d . 1 H
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'
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
O2 Cd O2 6_565 . 90.50(9) yes
O2 Cd N1 6_565 . 88.84(7) yes
O2 Cd N1 . . 88.84(7) yes
O2 Cd O1 6_565 . 92.12(6) yes
O2 Cd O1 . . 92.12(6) yes
N1 Cd O1 . . 178.63(9) yes
O2 Cd N2 6_565 8_455 176.60(7) yes
O2 Cd N2 . 8_455 86.85(7) yes
N1 Cd N2 . 8_455 93.23(7) yes
O1 Cd N2 . 8_455 85.85(7) yes
O2 Cd N2 6_565 3_455 86.85(7) yes
O2 Cd N2 . 3_455 176.60(7) yes
N1 Cd N2 . 3_455 93.23(7) yes
O1 Cd N2 . 3_455 85.85(7) yes
N2 Cd N2 8_455 3_455 95.71(11) yes
C1 N1 C5 . . 116.1(3) no
C1 N1 Cd . . 115.1(2) no
C5 N1 Cd . . 128.8(2) no
C10 N2 C11 . . 116.9(2) no
C10 N2 Cd . 3_545 121.80(16) no
C11 N2 Cd . 3_545 121.17(16) no
Cd O1 H1W . . 92(2) no
C7 O2 Cd . . 121.18(15) no
N1 C1 C2 . . 124.1(3) no
N1 C1 H1 . . 118.0 no
C2 C1 H1 . . 118.0 no
C1 C2 C3 . . 120.1(3) no
C1 C2 H2 . . 120.0 no
C3 C2 H2 . . 120.0 no
C2 C3 C4 . . 116.1(3) no
C2 C3 C6 . . 122.2(3) no
C4 C3 C6 . . 121.7(3) no
C5 C4 C3 . . 120.2(3) no
C5 C4 H4 . . 119.9 no
C3 C4 H4 . . 119.9 no
N1 C5 C4 . . 123.4(3) no
N1 C5 H5 . . 118.3 no
C4 C5 H5 . . 118.3 no
C6 C6 C3 5_667 . 126.6(5) no
C6 C6 H6 5_667 . 116.7 no
C3 C6 H6 . . 116.7 no
O3 C7 O2 1 . 126.4(2) no
O3 C7 O2 . . 126.4(2) no
O3 C7 C8 1 . 116.0(2) no
O3 C7 C8 . . 116.0(2) no
O2 C7 C8 . . 117.6(2) no
C12 C8 C9 . . 117.8(2) no
C12 C8 C7 . . 120.1(2) no
C9 C8 C7 . . 122.1(2) no
C10 C9 C8 . . 118.6(2) no
C10 C9 H9 . . 120.7 no
C8 C9 H9 . . 120.7 no
N2 C10 C9 . . 123.8(2) no
N2 C10 H10 . . 118.1 no
C9 C10 H10 . . 118.1 no
N2 C11 C12 . . 123.3(2) no
N2 C11 H11 . . 118.4 no
C12 C11 H11 . . 118.4 no
C11 C12 C8 . . 119.6(2) no
C11 C12 H12 . . 120.2 no
C8 C12 H12 . . 120.2 no
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
Cd O2 6_565 2.3191(16) yes
Cd O2 . 2.3191(16) yes
Cd N1 . 2.349(3) yes
Cd O1 . 2.354(2) yes
Cd N2 8_455 2.360(2) yes
Cd N2 3_455 2.360(2) yes
N1 C1 . 1.332(5) no
N1 C5 . 1.335(5) no
N2 C10 . 1.337(3) no
N2 C11 . 1.341(3) no
N2 Cd 3_545 2.360(2) no
O1 H1W . 0.86(3) no
O2 C7 . 1.260(3) no
O3 C7 . 1.246(3) no
C1 C2 . 1.368(5) no
C1 H1 . 0.9300 no
C2 C3 . 1.382(5) no
C2 H2 . 0.9300 no
C3 C4 . 1.388(6) no
C3 C6 . 1.461(5) no
C4 C5 . 1.373(6) no
C4 H4 . 0.9300 no
C5 H5 . 0.9300 no
C6 C6 5_667 1.310(8) yes
C6 H6 . 0.9300 no
C7 O3 1 1.246(3) no
C7 C8 . 1.515(3) no
C8 C12 . 1.384(4) no
C8 C9 . 1.391(4) no
C9 C10 . 1.377(4) no
C9 H9 . 0.9300 no
C10 H10 . 0.9300 no
C11 C12 . 1.369(4) no
C11 H11 . 0.9300 no
C12 H12 . 0.9300 no
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 H1W O3 1 0.86(3) 1.77(3) 2.615(2) 170(3)
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_4
_geom_torsion
_geom_torsion_publ_flag
O2 Cd N1 C1 6_565 . -45.26(4) no
O2 Cd N1 C1 . . 45.26(4) no
N2 Cd N1 C1 8_455 . 132.04(5) no
N2 Cd N1 C1 3_455 . -132.04(5) no
O2 Cd N1 C5 6_565 . 134.74(4) no
O2 Cd N1 C5 . . -134.74(4) no
N2 Cd N1 C5 8_455 . -47.96(5) no
N2 Cd N1 C5 3_455 . 47.96(5) no
O2 Cd O2 C7 6_565 . -103.75(19) no
N1 Cd O2 C7 . . 167.4(2) no
O1 Cd O2 C7 . . -11.6(2) no
N2 Cd O2 C7 8_455 . 74.1(2) no
Cd O2 C7 O3 . 1 6.4(4) no
Cd O2 C7 O3 . . 6.4(4) no
Cd O2 C7 C8 . . -175.00(17) no
O3 C7 C8 C12 1 . -20.8(4) no
O3 C7 C8 C12 . . -20.8(4) no
O2 C7 C8 C12 . . 160.4(3) no
O3 C7 C8 C9 1 . 158.1(3) no
O3 C7 C8 C9 . . 158.1(3) no
O2 C7 C8 C9 . . -20.7(4) no
C12 C8 C9 C10 . . -2.0(4) no
C7 C8 C9 C10 . . 179.1(3) no
C11 N2 C10 C9 . . 1.2(4) no
Cd N2 C10 C9 3_545 . 176.8(2) no
C8 C9 C10 N2 . . 0.5(4) no
C10 N2 C11 C12 . . -1.4(4) no
Cd N2 C11 C12 3_545 . -177.0(2) no
N2 C11 C12 C8 . . -0.1(5) no
C9 C8 C12 C11 . . 1.8(4) no
C7 C8 C12 C11 . . -179.2(3) no
