#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/21/2232141.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_2232141
loop_
_publ_author_name
'Liu, Dong'
'Li, Ni-Ya'
_publ_section_title
;
 Poly[(μ₂-1,3-di-4-pyridylpropane)(μ₃-1,3-phenylenediacetato)cadmium]
;
_journal_coeditor_code           AA2028
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1540
_journal_paper_doi               10.1107/S1600536811041432
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C10 H8 O4) (C13 H14 N2)]'
_chemical_formula_moiety         'C23 H22 Cd N2 O4'
_chemical_formula_sum            'C23 H22 Cd N2 O4'
_chemical_formula_weight         502.84
_chemical_name_systematic
;
Poly[(μ₂-1,3-di-4-pyridylpropane)(μ₃-1,3-phenylenediacetato)cadmium]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.573(5)
_cell_length_b                   10.729(2)
_cell_length_c                   17.024(3)
_cell_measurement_reflns_used    9088
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0549
_cell_volume                     4123.0(14)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13963
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.8112
_exptl_absorpt_correction_T_min  0.7720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0614
_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)+(0.0287P)²+4.0115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                3718
_reflns_number_total             4693
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2028.cif
_cod_data_source_block           I
_cod_database_code               2232141
_cod_database_fobs_code          2232141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.434747(13) 0.10920(3) 0.01591(2) 0.03461(12) Uani d . 1 1
N N1 0.49203(16) 0.2373(3) 0.0952(3) 0.0393(10) Uani d . 1 1
N N2 0.86922(15) 0.4861(3) 0.0701(2) 0.0377(9) Uani d . 1 1
O O1 0.36029(14) 0.1141(3) 0.1164(2) 0.0498(9) Uani d . 1 1
O O2 0.35892(13) 0.2637(3) 0.0268(2) 0.0445(9) Uani d . 1 1
O O3 0.01992(13) 0.4305(3) 0.0605(2) 0.0441(9) Uani d . 1 1
O O4 -0.02352(13) 0.2645(3) 0.1068(2) 0.0525(10) Uani d . 1 1
C C1 0.5298(2) 0.1956(4) 0.1497(3) 0.0451(13) Uani d . 1 1
H H1 0.5315 0.1093 0.1589 0.054 Uiso calc R 1 1
C C2 0.5662(2) 0.2722(4) 0.1930(3) 0.0436(12) Uani d . 1 1
H H2 0.5921 0.2383 0.2306 0.052 Uiso calc R 1 1
C C3 0.56421(18) 0.4001(4) 0.1806(3) 0.0401(11) Uani d . 1 1
C C4 0.5244(2) 0.4433(4) 0.1251(4) 0.0511(14) Uani d . 1 1
H H4 0.5209 0.5293 0.1158 0.061 Uiso calc R 1 1
C C5 0.4898(2) 0.3602(4) 0.0834(4) 0.0509(14) Uani d . 1 1
H H5 0.4637 0.3915 0.0452 0.061 Uiso calc R 1 1
C C6 0.60680(19) 0.4873(4) 0.2199(3) 0.0451(13) Uani d . 1 1
H H6A 0.6153 0.4588 0.2734 0.054 Uiso calc R 1 1
H H6B 0.5898 0.5712 0.2227 0.054 Uiso calc R 1 1
C C7 0.6637(2) 0.4890(5) 0.1712(4) 0.0548(15) Uani d . 1 1
H H7A 0.6791 0.4038 0.1682 0.066 Uiso calc R 1 1
H H7B 0.6537 0.5153 0.1177 0.066 Uiso calc R 1 1
C C8 0.71221(19) 0.5728(5) 0.2018(3) 0.0478(13) Uani d . 1 1
H H8A 0.7004 0.6602 0.1959 0.057 Uiso calc R 1 1
H H8B 0.7187 0.5563 0.2577 0.057 Uiso calc R 1 1
C C9 0.76871(19) 0.5497(4) 0.1569(3) 0.0403(11) Uani d . 1 1
C C10 0.8003(2) 0.4414(5) 0.1711(3) 0.0580(15) Uani d . 1 1
H H10 0.7879 0.3871 0.2112 0.070 Uiso calc R 1 1
C C11 0.8494(2) 0.4124(5) 0.1272(4) 0.0554(15) Uani d . 1 1
H H11 0.8697 0.3378 0.1378 0.066 Uiso calc R 1 1
C C12 0.8391(2) 0.5898(4) 0.0562(3) 0.0453(13) Uani d . 1 1
H H12 0.8527 0.6436 0.0164 0.054 Uiso calc R 1 1
C C13 0.7890(2) 0.6227(4) 0.0970(4) 0.0520(14) Uani d . 1 1
H H13 0.7686 0.6959 0.0835 0.062 Uiso calc R 1 1
C C14 0.22719(18) 0.2311(4) 0.1101(3) 0.0332(10) Uani d . 1 1
C C15 0.21730(19) 0.1230(4) 0.0675(3) 0.0370(11) Uani d . 1 1
H H15 0.2495 0.0778 0.0472 0.044 Uiso calc R 1 1
C C16 0.16009(19) 0.0817(4) 0.0549(3) 0.0405(11) Uani d . 1 1
H H16 0.1536 0.0089 0.0255 0.049 Uiso calc R 1 1
C C17 0.1124(2) 0.1464(4) 0.0851(3) 0.0419(12) Uani d . 1 1
H H17 0.0738 0.1167 0.0764 0.050 Uiso calc R 1 1
C C18 0.12081(18) 0.2547(4) 0.1281(3) 0.0353(10) Uani d . 1 1
C C19 0.17839(18) 0.2964(4) 0.1378(3) 0.0352(10) Uani d . 1 1
H H19 0.1847 0.3721 0.1643 0.042 Uiso calc R 1 1
C C20 0.28893(18) 0.2752(4) 0.1328(3) 0.0438(12) Uani d . 1 1
H H20A 0.2946 0.2599 0.1891 0.053 Uiso calc R 1 1
H H20B 0.2911 0.3654 0.1244 0.053 Uiso calc R 1 1
C C21 0.33970(19) 0.2138(4) 0.0882(4) 0.0428(13) Uani d . 1 1
C C22 0.06922(18) 0.3252(5) 0.1653(3) 0.0408(11) Uani d . 1 1
H H22A 0.0556 0.2802 0.2121 0.049 Uiso calc R 1 1
H H22B 0.0827 0.4080 0.1819 0.049 Uiso calc R 1 1
C C23 0.01800(18) 0.3392(4) 0.1080(3) 0.0356(11) 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'
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
O3 Cd1 N2 8_655 4_455 97.16(12)
O3 Cd1 N1 8_655 . 93.09(13)
N2 Cd1 N1 4_455 . 169.74(13)
O3 Cd1 O3 8_655 4 70.69(13)
N2 Cd1 O3 4_455 4 95.28(13)
N1 Cd1 O3 . 4 88.49(13)
O3 Cd1 O2 8_655 . 150.50(12)
N2 Cd1 O2 4_455 . 84.15(12)
N1 Cd1 O2 . . 86.72(12)
O3 Cd1 O2 4 . 138.71(11)
O3 Cd1 O1 8_655 . 95.43(11)
N2 Cd1 O1 4_455 . 90.74(13)
N1 Cd1 O1 . . 87.86(13)
O3 Cd1 O1 4 . 165.43(12)
O2 Cd1 O1 . . 55.08(12)
C5 N1 C1 . . 117.3(4)
C5 N1 Cd1 . . 118.5(3)
C1 N1 Cd1 . . 124.1(3)
C12 N2 C11 . . 117.2(4)
C12 N2 Cd1 . 4 125.8(3)
C11 N2 Cd1 . 4 114.4(3)
C21 O1 Cd1 . . 90.3(3)
C21 O2 Cd1 . . 90.9(3)
C23 O3 Cd1 . 8_665 150.1(3)
C23 O3 Cd1 . 4_455 100.6(3)
Cd1 O3 Cd1 8_665 4_455 109.31(13)
N1 C1 C2 . . 123.6(4)
N1 C1 H1 . . 118.2
C2 C1 H1 . . 118.2
C1 C2 C3 . . 119.2(5)
C1 C2 H2 . . 120.4
C3 C2 H2 . . 120.4
C4 C3 C2 . . 117.1(4)
C4 C3 C6 . . 120.8(4)
C2 C3 C6 . . 121.9(5)
C5 C4 C3 . . 120.1(4)
C5 C4 H4 . . 119.9
C3 C4 H4 . . 119.9
N1 C5 C4 . . 122.6(5)
N1 C5 H5 . . 118.7
C4 C5 H5 . . 118.7
C3 C6 C7 . . 107.7(4)
C3 C6 H6A . . 110.2
C7 C6 H6A . . 110.2
C3 C6 H6B . . 110.2
C7 C6 H6B . . 110.2
H6A C6 H6B . . 108.5
C8 C7 C6 . . 115.5(4)
C8 C7 H7A . . 108.4
C6 C7 H7A . . 108.4
C8 C7 H7B . . 108.4
C6 C7 H7B . . 108.4
H7A C7 H7B . . 107.5
C9 C8 C7 . . 110.0(4)
C9 C8 H8A . . 109.7
C7 C8 H8A . . 109.7
C9 C8 H8B . . 109.7
C7 C8 H8B . . 109.7
H8A C8 H8B . . 108.2
C13 C9 C10 . . 116.0(4)
C13 C9 C8 . . 124.7(5)
C10 C9 C8 . . 119.0(5)
C11 C10 C9 . . 120.8(5)
C11 C10 H10 . . 119.6
C9 C10 H10 . . 119.6
N2 C11 C10 . . 122.3(5)
N2 C11 H11 . . 118.8
C10 C11 H11 . . 118.8
N2 C12 C13 . . 123.2(5)
N2 C12 H12 . . 118.4
C13 C12 H12 . . 118.4
C9 C13 C12 . . 120.5(5)
C9 C13 H13 . . 119.7
C12 C13 H13 . . 119.7
C15 C14 C19 . . 118.2(4)
C15 C14 C20 . . 122.7(4)
C19 C14 C20 . . 118.9(4)
C16 C15 C14 . . 120.0(4)
C16 C15 H15 . . 120.0
C14 C15 H15 . . 120.0
C17 C16 C15 . . 120.6(4)
C17 C16 H16 . . 119.7
C15 C16 H16 . . 119.7
C16 C17 C18 . . 120.8(4)
C16 C17 H17 . . 119.6
C18 C17 H17 . . 119.6
C19 C18 C17 . . 117.5(4)
C19 C18 C22 . . 120.5(4)
C17 C18 C22 . . 122.0(4)
C18 C19 C14 . . 122.8(4)
C18 C19 H19 . . 118.6
C14 C19 H19 . . 118.6
C14 C20 C21 . . 115.3(4)
C14 C20 H20A . . 108.4
C21 C20 H20A . . 108.4
C14 C20 H20B . . 108.4
C21 C20 H20B . . 108.4
H20A C20 H20B . . 107.5
O2 C21 O1 . . 123.6(4)
O2 C21 C20 . . 119.4(4)
O1 C21 C20 . . 117.0(5)
O2 C21 Cd1 . . 61.6(2)
O1 C21 Cd1 . . 62.0(2)
C20 C21 Cd1 . . 176.5(4)
C23 C22 C18 . . 111.3(4)
C23 C22 H22A . . 109.4
C18 C22 H22A . . 109.4
C23 C22 H22B . . 109.4
C18 C22 H22B . . 109.4
H22A C22 H22B . . 108.0
O4 C23 O3 . . 121.1(4)
O4 C23 C22 . . 121.7(4)
O3 C23 C22 . . 117.3(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O3 8_655 2.302(3)
Cd1 N2 4_455 2.319(4)
Cd1 N1 . 2.320(4)
Cd1 O3 4 2.360(3)
Cd1 O2 . 2.390(3)
Cd1 O1 . 2.399(3)
N1 C5 . 1.334(6)
N1 C1 . 1.337(6)
N2 C12 . 1.325(6)
N2 C11 . 1.331(6)
N2 Cd1 4 2.319(4)
O1 C21 . 1.260(6)
O2 C21 . 1.252(6)
O3 C23 . 1.272(5)
O3 Cd1 8_665 2.302(3)
O3 Cd1 4_455 2.360(3)
O4 C23 . 1.233(5)
C1 C2 . 1.376(6)
C1 H1 . 0.9400
C2 C3 . 1.389(6)
C2 H2 . 0.9400
C3 C4 . 1.383(7)
C3 C6 . 1.499(6)
C4 C5 . 1.381(7)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C7 . 1.528(7)
C6 H6A . 0.9800
C6 H6B . 0.9800
C7 C8 . 1.510(6)
C7 H7A . 0.9800
C7 H7B . 0.9800
C8 C9 . 1.507(6)
C8 H8A . 0.9800
C8 H8B . 0.9800
C9 C13 . 1.365(7)
C9 C10 . 1.384(7)
C10 C11 . 1.372(7)
C10 H10 . 0.9400
C11 H11 . 0.9400
C12 C13 . 1.373(7)
C12 H12 . 0.9400
C13 H13 . 0.9400
C14 C15 . 1.385(6)
C14 C19 . 1.388(6)
C14 C20 . 1.522(6)
C15 C16 . 1.382(6)
C15 H15 . 0.9400
C16 C17 . 1.379(6)
C16 H16 . 0.9400
C17 C18 . 1.387(7)
C17 H17 . 0.9400
C18 C19 . 1.384(6)
C18 C22 . 1.526(6)
C19 H19 . 0.9400
C20 C21 . 1.524(6)
C20 H20A . 0.9800
C20 H20B . 0.9800
C22 C23 . 1.520(6)
C22 H22A . 0.9800
C22 H22B . 0.9800
