#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/83/2018341.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_2018341
loop_
_publ_author_name
'Liu, Dong'
'Li, Ni-Ya'
_publ_section_title
;
 Poly[di-μ-aqua-μ-1,2-bis(pyridin-4-yl)ethene-κ²N:N'-tetrakis(4-iodobenzoato-κ²O,O')dicadmium]
;
_journal_coeditor_code           DT3009
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m21
_journal_page_last               m23
_journal_paper_doi               10.1107/S0108270111053182
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C7 H4 I O2)4 (C12 H10 N2) (H2 O)2]'
_chemical_formula_moiety         'C20 H15 Cd I2 N O5'
_chemical_formula_sum            'C20 H15 Cd I2 N O5'
_chemical_formula_weight         715.54
_chemical_name_systematic
;
Poly[di-μ-aqua-μ-1,2-bis(pyridin-4-yl)ethene-κ²N:N'-
tetrakis(4-iodobenzoato-κ²O,O')dicadmium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.236(6)
_cell_length_b                   5.7289(11)
_cell_length_c                   28.417(6)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0190
_cell_volume                     4387.0(18)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku MercuryCCD area-detector'
_diffrn_measurement_method       ω
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            20159
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_T_max  0.3920
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.760
_refine_ls_extinction_coef       0.00100(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0407P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                3615
_reflns_number_total             5018
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dt3009.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018341
_cod_database_fobs_code          2018341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cd Cd1 0.702659(10) 0.51512(4) 0.699916(11) 0.02118(10) Uani d . 1 1
I I1 0.859079(16) 0.01161(6) 0.499087(16) 0.05781(14) Uani d . 1 1
I I2 0.512605(15) 0.02582(7) 0.867649(18) 0.06487(15) Uani d . 1 1
N N1 0.63233(12) 0.6432(5) 0.63249(13) 0.0260(7) Uani d . 1 1
O O1 0.72282(10) 0.2206(4) 0.65260(11) 0.0295(7) Uani d . 1 1
O O2 0.75698(11) 0.5688(5) 0.65800(12) 0.0337(7) Uani d . 1 1
O O3 0.66681(11) 0.5545(5) 0.75996(13) 0.0354(7) Uani d . 1 1
O O4 0.65569(10) 0.2162(4) 0.71995(11) 0.0299(7) Uani d . 1 1
O O5 0.77403(9) 0.4079(4) 0.77508(10) 0.0236(6) Uani d . 1 1
H H1W 0.7967 0.4972 0.7737 0.049(16) Uiso d R 1 1
H H2W 0.7672 0.4911 0.7962 0.045(15) Uiso d R 1 1
C C1 0.63383(15) 0.8378(7) 0.60699(17) 0.0298(9) Uani d . 1 1
H H1 0.6642 0.9173 0.6163 0.036 Uiso calc R 1 1
C C2 0.59296(16) 0.9271(7) 0.56765(17) 0.0310(10) Uani d . 1 1
H H2 0.5958 1.0643 0.5508 0.037 Uiso calc R 1 1
C C3 0.54744(14) 0.8134(7) 0.55295(16) 0.0273(9) Uani d . 1 1
C C4 0.54645(15) 0.6101(7) 0.57942(17) 0.0316(10) Uani d . 1 1
H H4 0.5167 0.5257 0.5707 0.038 Uiso calc R 1 1
C C5 0.58901(15) 0.5322(6) 0.61836(17) 0.0290(9) Uani d . 1 1
H H5 0.5874 0.3948 0.6357 0.035 Uiso calc R 1 1
C C6 0.50194(14) 0.9012(7) 0.51309(17) 0.0296(9) Uani d . 1 1
H H6 0.4730 0.8112 0.5053 0.036 Uiso calc R 1 1
C C7 0.75131(14) 0.3619(7) 0.64207(16) 0.0265(9) Uani d . 1 1
C C8 0.77652(14) 0.2800(7) 0.60864(16) 0.0261(9) Uani d . 1 1
C C9 0.76555(17) 0.0635(7) 0.58451(19) 0.0357(11) Uani d . 1 1
H H9 0.7423 -0.0346 0.5899 0.043 Uiso calc R 1 1
C C10 0.78837(19) -0.0075(7) 0.55304(19) 0.0378(11) Uani d . 1 1
H H10 0.7803 -0.1527 0.5364 0.045 Uiso calc R 1 1
C C11 0.82314(16) 0.1337(7) 0.54571(17) 0.0335(10) Uani d . 1 1
C C12 0.83515(17) 0.3486(7) 0.56929(19) 0.0386(11) Uani d . 1 1
H H12 0.8590 0.4441 0.5642 0.046 Uiso calc R 1 1
C C13 0.81162(16) 0.4211(7) 0.60046(17) 0.0310(10) Uani d . 1 1
H H13 0.8194 0.5678 0.6164 0.037 Uiso calc R 1 1
C C14 0.64925(14) 0.3523(7) 0.75235(17) 0.0276(9) Uani d . 1 1
C C15 0.61771(15) 0.2728(7) 0.78011(17) 0.0292(9) Uani d . 1 1
C C16 0.61094(16) 0.4180(7) 0.81593(18) 0.0338(10) Uani d . 1 1
H H16 0.6271 0.5633 0.8235 0.041 Uiso calc R 1 1
C C17 0.58060(17) 0.3503(8) 0.84062(19) 0.0423(12) Uani d . 1 1
H H17 0.5759 0.4486 0.8648 0.051 Uiso calc R 1 1
C C18 0.55729(16) 0.1350(8) 0.8290(2) 0.0399(11) Uani d . 1 1
C C19 0.56438(18) -0.0121(7) 0.7940(2) 0.0411(12) Uani d . 1 1
H H19 0.5486 -0.1583 0.7867 0.049 Uiso calc R 1 1
C C20 0.59473(16) 0.0570(7) 0.76967(19) 0.0350(10) Uani d . 1 1
H H20 0.5999 -0.0428 0.7459 0.042 Uiso calc R 1 1
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'
I I -0.4742 1.8119 '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
N1 Cd1 O3 . . 93.89(12)
N1 Cd1 O2 . . 95.56(12)
O3 Cd1 O2 . . 160.55(11)
N1 Cd1 O1 . . 95.31(11)
O3 Cd1 O1 . . 139.86(9)
O2 Cd1 O1 . . 55.87(9)
N1 Cd1 O5 . 4_656 90.40(10)
O3 Cd1 O5 . 4_656 81.26(9)
O2 Cd1 O5 . 4_656 81.71(9)
O1 Cd1 O5 . 4_656 137.52(9)
N1 Cd1 O4 . . 90.93(11)
O3 Cd1 O4 . . 55.56(9)
O2 Cd1 O4 . . 140.99(9)
O1 Cd1 O4 . . 85.27(9)
O5 Cd1 O4 4_656 . 136.80(9)
N1 Cd1 O5 . . 174.63(10)
O3 Cd1 O5 . . 81.78(10)
O2 Cd1 O5 . . 87.69(10)
O1 Cd1 O5 . . 90.05(9)
O5 Cd1 O5 4_656 . 85.83(6)
O4 Cd1 O5 . . 89.21(9)
N1 Cd1 C7 . . 96.16(12)
O3 Cd1 C7 . . 165.26(11)
O2 Cd1 C7 . . 27.67(10)
O1 Cd1 C7 . . 28.19(10)
O5 Cd1 C7 4_656 . 109.36(11)
O4 Cd1 C7 . . 113.40(11)
O5 Cd1 C7 . . 88.70(11)
N1 Cd1 C14 . . 92.75(12)
O3 Cd1 C14 . . 27.48(11)
O2 Cd1 C14 . . 166.63(11)
O1 Cd1 C14 . . 112.97(11)
O5 Cd1 C14 4_656 . 108.73(11)
O4 Cd1 C14 . . 28.08(11)
O5 Cd1 C14 . . 84.86(11)
C7 Cd1 C14 . . 140.73(12)
C5 N1 C1 . . 117.4(4)
C5 N1 Cd1 . . 122.2(3)
C1 N1 Cd1 . . 120.4(3)
C7 O1 Cd1 . . 90.6(2)
C7 O2 Cd1 . . 92.2(2)
C14 O3 Cd1 . . 93.1(2)
C14 O4 Cd1 . . 89.6(2)
Cd1 O5 Cd1 4_646 . 123.64(11)
Cd1 O5 H1W 4_646 . 116.4
Cd1 O5 H1W . . 103.1
Cd1 O5 H2W 4_646 . 116.0
Cd1 O5 H2W . . 97.0
H1W O5 H2W . . 95.6
N1 C1 C2 . . 123.2(4)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C1 C2 C3 . . 119.7(4)
C1 C2 H2 . . 120.1
C3 C2 H2 . . 120.1
C2 C3 C4 . . 116.5(4)
C2 C3 C6 . . 123.2(4)
C4 C3 C6 . . 120.2(4)
C5 C4 C3 . . 120.2(4)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
N1 C5 C4 . . 122.9(4)
N1 C5 H5 . . 118.5
C4 C5 H5 . . 118.5
C6 C6 C3 5_676 . 125.4(5)
C6 C6 H6 5_676 . 117.3
C3 C6 H6 . . 117.3
O2 C7 O1 . . 121.4(4)
O2 C7 C8 . . 119.9(3)
O1 C7 C8 . . 118.7(4)
O2 C7 Cd1 . . 60.1(2)
O1 C7 Cd1 . . 61.2(2)
C8 C7 Cd1 . . 178.0(3)
C9 C8 C13 . . 118.5(4)
C9 C8 C7 . . 121.3(4)
C13 C8 C7 . . 120.2(4)
C10 C9 C8 . . 120.6(4)
C10 C9 H9 . . 119.7
C8 C9 H9 . . 119.7
C9 C10 C11 . . 120.0(4)
C9 C10 H10 . . 120.0
C11 C10 H10 . . 120.0
C10 C11 C12 . . 121.0(4)
C10 C11 I1 . . 118.6(3)
C12 C11 I1 . . 120.5(3)
C13 C12 C11 . . 118.9(4)
C13 C12 H12 . . 120.5
C11 C12 H12 . . 120.5
C12 C13 C8 . . 121.0(4)
C12 C13 H13 . . 119.5
C8 C13 H13 . . 119.5
O3 C14 O4 . . 121.7(4)
O3 C14 C15 . . 119.0(4)
O4 C14 C15 . . 119.2(4)
O3 C14 Cd1 . . 59.4(2)
O4 C14 Cd1 . . 62.3(2)
C15 C14 Cd1 . . 176.9(3)
C20 C15 C16 . . 119.8(4)
C20 C15 C14 . . 120.4(4)
C16 C15 C14 . . 119.8(4)
C17 C16 C15 . . 120.4(4)
C17 C16 H16 . . 119.8
C15 C16 H16 . . 119.8
C16 C17 C18 . . 118.8(4)
C16 C17 H17 . . 120.6
C18 C17 H17 . . 120.6
C19 C18 C17 . . 121.2(4)
C19 C18 I2 . . 119.6(3)
C17 C18 I2 . . 119.2(3)
C20 C19 C18 . . 119.5(4)
C20 C19 H19 . . 120.2
C18 C19 H19 . . 120.2
C19 C20 C15 . . 120.2(4)
C19 C20 H20 . . 119.9
C15 C20 H20 . . 119.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.320(3)
Cd1 O3 . 2.334(3)
Cd1 O2 . 2.346(3)
Cd1 O1 . 2.370(3)
Cd1 O5 4_656 2.378(2)
Cd1 O4 . 2.398(3)
Cd1 O5 . 2.416(3)
Cd1 C7 . 2.704(4)
Cd1 C14 . 2.708(4)
I1 C11 . 2.104(4)
I2 C18 . 2.101(4)
N1 C5 . 1.332(5)
N1 C1 . 1.340(5)
O1 C7 . 1.277(5)
O2 C7 . 1.257(5)
O3 C14 . 1.251(5)
O4 C14 . 1.275(5)
O5 Cd1 4_646 2.378(2)
O5 H1W . 0.8504
O5 H2W . 0.8498
C1 C2 . 1.379(6)
C1 H1 . 0.9400
C2 C3 . 1.393(6)
C2 H2 . 0.9400
C3 C4 . 1.393(6)
C3 C6 . 1.462(5)
C4 C5 . 1.380(6)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C6 5_676 1.335(8)
C6 H6 . 0.9400
C7 C8 . 1.486(5)
C8 C9 . 1.393(5)
C8 C13 . 1.395(5)
C9 C10 . 1.369(6)
C9 H9 . 0.9400
C10 C11 . 1.377(6)
C10 H10 . 0.9400
C11 C12 . 1.380(6)
C12 C13 . 1.379(6)
C12 H12 . 0.9400
C13 H13 . 0.9400
C14 C15 . 1.498(6)
C15 C20 . 1.383(6)
C15 C16 . 1.387(6)
C16 C17 . 1.383(6)
C16 H16 . 0.9400
C17 C18 . 1.386(7)
C17 H17 . 0.9400
C18 C19 . 1.380(7)
C19 C20 . 1.376(6)
C19 H19 . 0.9400
C20 H20 . 0.9400
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
O5 H1W O4 4_656 0.85 1.83 2.672(4) 169.9
O5 H2W O1 4_656 0.85 1.90 2.701(4) 157.3
