#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232164.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_2232164
loop_
_publ_author_name
'Liu, Dong'
_publ_section_title
;
 Poly[[μ₂-1,2-bis(4-pyridyl)ethene](μ₃-1,3-phenylenediacetato)cadmium]
;
_journal_coeditor_code           BQ2313
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1599
_journal_paper_doi               10.1107/S1600536811043467
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C12 H10 N2)]'
_chemical_formula_moiety         'C22 H18 Cd N2 O4'
_chemical_formula_sum            'C22 H18 Cd N2 O4'
_chemical_formula_weight         486.79
_chemical_name_systematic
;
Poly[[μ₂-1,2-bis(4-pyridyl)ethene](μ₃-1,3-phenylenediacetato)cadmium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.95(3)
_cell_angle_beta                 92.19(3)
_cell_angle_gamma                116.88(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4626(19)
_cell_length_b                   10.113(2)
_cell_length_c                   11.351(2)
_cell_measurement_reflns_used    4814
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.1476
_cell_volume                     949.8(4)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7565
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.852
_refine_ls_extinction_coef       0.098(3)
_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   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0330
_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)+(0.0352P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3630
_reflns_number_total             4256
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bq2313.cif
_cod_data_source_block           I
_cod_original_cell_volume        949.8(3)
_cod_database_code               2232164
_cod_database_fobs_code          2232164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.16456(3) 0.49799(2) 0.10431(2) 0.02493(12) Uani d . 1 1
N N1 0.1884(3) 0.3281(3) -0.0471(3) 0.0287(6) Uani d . 1 1
N N2 0.1751(3) -0.3077(3) -0.7491(2) 0.0266(6) Uani d . 1 1
O O1 0.1024(3) 0.3142(3) 0.2322(2) 0.0353(6) Uani d . 1 1
O O2 0.3550(3) 0.4760(2) 0.2348(2) 0.0350(6) Uani d . 1 1
O O3 0.8868(3) 0.3906(3) 0.0535(2) 0.0362(6) Uani d . 1 1
O O4 0.6363(3) 0.2894(3) -0.0233(2) 0.0336(6) Uani d . 1 1
C C1 0.2978(4) 0.3687(4) -0.1239(3) 0.0338(8) Uani d . 1 1
H H1 0.3788 0.4693 -0.1097 0.041 Uiso calc R 1 1
C C2 0.2974(4) 0.2702(4) -0.2224(3) 0.0325(8) Uani d . 1 1
H H2 0.3759 0.3039 -0.2745 0.039 Uiso calc R 1 1
C C3 0.1791(4) 0.1192(3) -0.2445(3) 0.0288(7) Uani d . 1 1
C C4 0.0700(4) 0.0771(4) -0.1623(3) 0.0355(8) Uani d . 1 1
H H4 -0.0090 -0.0239 -0.1714 0.043 Uiso calc R 1 1
C C5 0.0775(5) 0.1841(4) -0.0670(3) 0.0365(9) Uani d . 1 1
H H5 0.0006 0.1536 -0.0135 0.044 Uiso calc R 1 1
C C6 0.1591(4) 0.0064(4) -0.3510(3) 0.0337(8) Uani d . 1 1
H H6 0.0776 -0.0924 -0.3543 0.040 Uiso calc R 1 1
C C7 0.2438(4) 0.0293(4) -0.4427(3) 0.0320(8) Uani d . 1 1
H H7 0.3282 0.1267 -0.4391 0.038 Uiso calc R 1 1
C C8 0.2160(4) -0.0861(3) -0.5501(3) 0.0291(7) Uani d . 1 1
C C9 0.3390(4) -0.0707(4) -0.6182(3) 0.0315(8) Uani d . 1 1
H H9 0.4385 0.0162 -0.5989 0.038 Uiso calc R 1 1
C C10 0.3148(4) -0.1832(4) -0.7145(3) 0.0315(8) Uani d . 1 1
H H10 0.4008 -0.1718 -0.7580 0.038 Uiso calc R 1 1
C C11 0.0541(4) -0.3206(4) -0.6863(3) 0.0299(7) Uani d . 1 1
H H11 -0.0458 -0.4061 -0.7103 0.036 Uiso calc R 1 1
C C12 0.0698(4) -0.2139(4) -0.5878(3) 0.0331(8) Uani d . 1 1
H H12 -0.0183 -0.2276 -0.5462 0.040 Uiso calc R 1 1
C C13 0.4592(4) 0.2971(3) 0.3492(3) 0.0284(7) Uani d . 1 1
C C14 0.5692(4) 0.3628(4) 0.4528(3) 0.0323(8) Uani d . 1 1
H H14 0.5405 0.4004 0.5239 0.039 Uiso calc R 1 1
C C15 0.7199(4) 0.3733(4) 0.4519(3) 0.0358(8) Uani d . 1 1
H H15 0.7939 0.4199 0.5218 0.043 Uiso calc R 1 1
C C16 0.7619(4) 0.3156(4) 0.3491(3) 0.0347(8) Uani d . 1 1
H H16 0.8649 0.3239 0.3490 0.042 Uiso calc R 1 1
C C17 0.6528(4) 0.2449(4) 0.2447(3) 0.0301(8) Uani d . 1 1
C C18 0.5032(4) 0.2396(3) 0.2462(3) 0.0305(8) Uani d . 1 1
H H18 0.4304 0.1959 0.1757 0.037 Uiso calc R 1 1
C C19 0.2923(4) 0.2811(4) 0.3494(3) 0.0320(8) Uani d . 1 1
H H19A 0.2798 0.3177 0.4316 0.038 Uiso calc R 1 1
H H19B 0.2160 0.1733 0.3279 0.038 Uiso calc R 1 1
C C20 0.2475(4) 0.3636(3) 0.2656(3) 0.0243(7) Uani d . 1 1
C C21 0.6985(4) 0.1814(4) 0.1321(3) 0.0334(8) Uani d . 1 1
H H21A 0.6091 0.0842 0.0934 0.040 Uiso calc R 1 1
H H21B 0.7899 0.1645 0.1525 0.040 Uiso calc R 1 1
C C22 0.7419(4) 0.2925(3) 0.0462(3) 0.0265(7) Uani d . 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'
Cd Cd -0.8075 1.2024 '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'
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 N2 . 1_566 172.12(9)
N1 Cd1 O3 . 1_455 92.92(10)
N2 Cd1 O3 1_566 1_455 93.60(10)
N1 Cd1 O2 . . 88.91(10)
N2 Cd1 O2 1_566 . 88.96(10)
O3 Cd1 O2 1_455 . 139.86(8)
N1 Cd1 O3 . 2_665 86.43(9)
N2 Cd1 O3 1_566 2_665 91.45(9)
O3 Cd1 O3 1_455 2_665 71.46(9)
O2 Cd1 O3 . 2_665 148.59(8)
N1 Cd1 O1 . . 88.59(9)
N2 Cd1 O1 1_566 . 96.33(9)
O3 Cd1 O1 1_455 . 85.54(8)
O2 Cd1 O1 . . 54.39(8)
O3 Cd1 O1 2_665 . 156.16(8)
N1 Cd1 O4 . 2_665 89.83(9)
N2 Cd1 O4 1_566 2_665 82.82(9)
O3 Cd1 O4 1_455 2_665 124.49(8)
O2 Cd1 O4 . 2_665 95.59(8)
O3 Cd1 O4 2_665 2_665 53.40(8)
O1 Cd1 O4 . 2_665 149.96(8)
N1 Cd1 C20 . . 87.53(10)
N2 Cd1 C20 1_566 . 94.02(10)
O3 Cd1 C20 1_455 . 112.79(9)
O2 Cd1 C20 . . 27.18(8)
O3 Cd1 C20 2_665 . 172.80(8)
O1 Cd1 C20 . . 27.25(8)
O4 Cd1 C20 2_665 . 122.72(9)
N1 Cd1 C22 . 2_665 88.67(9)
N2 Cd1 C22 1_566 2_665 86.02(9)
O3 Cd1 C22 1_455 2_665 98.26(10)
O2 Cd1 C22 . 2_665 121.88(9)
O3 Cd1 C22 2_665 2_665 27.06(9)
O1 Cd1 C22 . 2_665 175.42(8)
O4 Cd1 C22 2_665 2_665 26.36(9)
C20 Cd1 C22 . 2_665 148.87(10)
N1 Cd1 Cd1 . 2_565 89.56(8)
N2 Cd1 Cd1 1_566 2_565 93.09(8)
O3 Cd1 Cd1 1_455 2_565 36.17(6)
O2 Cd1 Cd1 . 2_565 175.62(5)
O3 Cd1 Cd1 2_665 2_565 35.29(6)
O1 Cd1 Cd1 . 2_565 121.47(6)
O4 Cd1 Cd1 2_665 2_565 88.51(6)
C20 Cd1 Cd1 . 2_565 148.61(7)
C22 Cd1 Cd1 2_665 2_565 62.17(8)
C5 N1 C1 . . 117.3(3)
C5 N1 Cd1 . . 118.4(2)
C1 N1 Cd1 . . 124.0(2)
C10 N2 C11 . . 117.2(3)
C10 N2 Cd1 . 1_544 118.7(2)
C11 N2 Cd1 . 1_544 123.5(2)
C20 O1 Cd1 . . 90.57(19)
C20 O2 Cd1 . . 91.3(2)
C22 O3 Cd1 . 1_655 156.6(2)
C22 O3 Cd1 . 2_665 93.4(2)
Cd1 O3 Cd1 1_655 2_665 108.54(9)
C22 O4 Cd1 . 2_665 91.02(19)
N1 C1 C2 . . 123.2(3)
N1 C1 H1 . . 118.4
C2 C1 H1 . . 118.4
C1 C2 C3 . . 119.4(3)
C1 C2 H2 . . 120.3
C3 C2 H2 . . 120.3
C4 C3 C2 . . 116.9(3)
C4 C3 C6 . . 118.5(3)
C2 C3 C6 . . 124.5(3)
C5 C4 C3 . . 119.8(3)
C5 C4 H4 . . 120.1
C3 C4 H4 . . 120.1
N1 C5 C4 . . 123.3(3)
N1 C5 H5 . . 118.4
C4 C5 H5 . . 118.4
C7 C6 C3 . . 126.8(3)
C7 C6 H6 . . 116.6
C3 C6 H6 . . 116.6
C6 C7 C8 . . 125.0(3)
C6 C7 H7 . . 117.5
C8 C7 H7 . . 117.5
C9 C8 C12 . . 116.8(3)
C9 C8 C7 . . 120.0(3)
C12 C8 C7 . . 123.1(3)
C10 C9 C8 . . 119.7(3)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
N2 C10 C9 . . 123.3(3)
N2 C10 H10 . . 118.4
C9 C10 H10 . . 118.4
N2 C11 C12 . . 122.8(3)
N2 C11 H11 . . 118.6
C12 C11 H11 . . 118.6
C11 C12 C8 . . 120.0(3)
C11 C12 H12 . . 120.0
C8 C12 H12 . . 120.0
C18 C13 C14 . . 118.6(3)
C18 C13 C19 . . 120.1(3)
C14 C13 C19 . . 121.3(3)
C15 C14 C13 . . 120.6(3)
C15 C14 H14 . . 119.7
C13 C14 H14 . . 119.7
C16 C15 C14 . . 120.2(4)
C16 C15 H15 . . 119.9
C14 C15 H15 . . 119.9
C15 C16 C17 . . 120.6(3)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C16 . . 118.3(3)
C18 C17 C21 . . 120.9(3)
C16 C17 C21 . . 120.7(3)
C13 C18 C17 . . 121.6(3)
C13 C18 H18 . . 119.2
C17 C18 H18 . . 119.2
C13 C19 C20 . . 116.1(3)
C13 C19 H19A . . 108.3
C20 C19 H19A . . 108.3
C13 C19 H19B . . 108.3
C20 C19 H19B . . 108.3
H19A C19 H19B . . 107.4
O2 C20 O1 . . 123.5(3)
O2 C20 C19 . . 119.4(3)
O1 C20 C19 . . 117.1(3)
O2 C20 Cd1 . . 61.47(17)
O1 C20 Cd1 . . 62.18(17)
C19 C20 Cd1 . . 176.6(2)
C17 C21 C22 . . 109.4(3)
C17 C21 H21A . . 109.8
C22 C21 H21A . . 109.8
C17 C21 H21B . . 109.8
C22 C21 H21B . . 109.8
H21A C21 H21B . . 108.2
O4 C22 O3 . . 122.1(3)
O4 C22 C21 . . 120.0(3)
O3 C22 C21 . . 117.7(3)
O4 C22 Cd1 . 2_665 62.63(17)
O3 C22 Cd1 . 2_665 59.56(17)
C21 C22 Cd1 . 2_665 177.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 N1 . 2.327(3)
Cd1 N2 1_566 2.332(3)
Cd1 O3 1_455 2.351(2)
Cd1 O2 . 2.398(2)
Cd1 O3 2_665 2.402(2)
Cd1 O1 . 2.413(2)
Cd1 O4 2_665 2.470(2)
Cd1 C20 . 2.729(3)
Cd1 C22 2_665 2.781(3)
N1 C5 . 1.331(4)
N1 C1 . 1.340(4)
N2 C10 . 1.337(4)
N2 C11 . 1.338(4)
N2 Cd1 1_544 2.331(3)
O1 C20 . 1.249(4)
O2 C20 . 1.247(4)
O3 C22 . 1.267(4)
O3 Cd1 1_655 2.351(2)
O3 Cd1 2_665 2.402(2)
O4 C22 . 1.235(4)
O4 Cd1 2_665 2.470(2)
C1 C2 . 1.376(5)
C1 H1 . 0.9400
C2 C3 . 1.400(4)
C2 H2 . 0.9400
C3 C4 . 1.385(5)
C3 C6 . 1.469(5)
C4 C5 . 1.380(5)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C7 . 1.323(5)
C6 H6 . 0.9400
C7 C8 . 1.474(5)
C7 H7 . 0.9400
C8 C9 . 1.386(5)
C8 C12 . 1.390(5)
C9 C10 . 1.378(5)
C9 H9 . 0.9400
C10 H10 . 0.9400
C11 C12 . 1.380(5)
C11 H11 . 0.9400
C12 H12 . 0.9400
C13 C18 . 1.387(5)
C13 C14 . 1.395(5)
C13 C19 . 1.513(5)
C14 C15 . 1.382(5)
C14 H14 . 0.9400
C15 C16 . 1.376(5)
C15 H15 . 0.9400
C16 C17 . 1.399(5)
C16 H16 . 0.9400
C17 C18 . 1.392(5)
C17 C21 . 1.507(5)
C18 H18 . 0.9400
C19 C20 . 1.522(5)
C19 H19A . 0.9800
C19 H19B . 0.9800
C21 C22 . 1.529(5)
C21 H21A . 0.9800
C21 H21B . 0.9800
C22 Cd1 2_665 2.781(3)
