#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/83/2018383.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_2018383
loop_
_publ_author_name
'Liu, Dong'
_publ_section_title
;
 Poly[[μ₂-1,3-bis(pyridin-4-yl)propane](μ₃-1,4-phenylenediacetato)cadmium]
;
_journal_coeditor_code           QS3010
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m34
_journal_page_last               m36
_journal_paper_doi               10.1107/S0108270111055454
_journal_volume                  68
_journal_year                    2012
_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-bis(pyridin-4-yl)propane](μ₃-1,4-phenylenediacetato)cadmium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 116.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.022(2)
_cell_length_b                   22.316(5)
_cell_length_c                   10.316(2)
_cell_measurement_reflns_used    8184
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      3.5176
_cell_volume                     2064.6(9)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD 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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11710
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0469
_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)+(0.0414P)²+0.6308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                3702
_reflns_number_total             4699
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qs3010.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018383
_cod_database_fobs_code          2018383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.50810(3) 0.437184(11) -0.37266(3) 0.03559(11) Uani d . 1 1
N N1 0.6340(3) 0.50732(14) -0.1898(3) 0.0380(7) Uani d . 1 1
N N2 0.6275(4) 0.86966(14) 0.0545(3) 0.0410(7) Uani d . 1 1
O O1 0.7236(3) 0.36904(14) -0.2451(3) 0.0556(8) Uani d . 1 1
O O2 0.5297(3) 0.36719(13) -0.1990(3) 0.0486(7) Uani d . 1 1
O O3 0.6325(3) 0.47537(13) 0.5028(3) 0.0479(7) Uani d . 1 1
O O4 0.7351(3) 0.52707(11) 0.3915(3) 0.0434(6) Uani d . 1 1
C C1 0.7734(4) 0.52475(19) -0.1540(5) 0.0467(10) Uani d . 1 1
H H1 0.8258 0.5056 -0.1985 0.056 Uiso calc R 1 1
C C2 0.8441(5) 0.56950(19) -0.0551(5) 0.0495(10) Uani d . 1 1
H H2 0.9437 0.5791 -0.0316 0.059 Uiso calc R 1 1
C C3 0.7711(4) 0.60046(19) 0.0101(5) 0.0469(10) Uani d . 1 1
C C4 0.6267(5) 0.5805(2) -0.0240(5) 0.0562(12) Uani d . 1 1
H H4 0.5731 0.5982 0.0211 0.067 Uiso calc R 1 1
C C5 0.5627(5) 0.5351(2) -0.1231(4) 0.0507(11) Uani d . 1 1
H H5 0.4650 0.5231 -0.1451 0.061 Uiso calc R 1 1
C C6 0.8407(5) 0.6546(2) 0.1070(5) 0.0588(12) Uani d . 1 1
H H6A 0.9488 0.6533 0.1400 0.071 Uiso calc R 1 1
H H6B 0.8033 0.6909 0.0485 0.071 Uiso calc R 1 1
C C7 0.8123(5) 0.65966(17) 0.2364(5) 0.0486(10) Uani d . 1 1
H H7A 0.8622 0.6266 0.3032 0.058 Uiso calc R 1 1
H H7B 0.7050 0.6563 0.2062 0.058 Uiso calc R 1 1
C C8 0.8689(5) 0.71924(18) 0.3148(5) 0.0521(11) Uani d . 1 1
H H8A 0.8607 0.7184 0.4060 0.062 Uiso calc R 1 1
H H8B 0.9747 0.7234 0.3389 0.062 Uiso calc R 1 1
C C9 0.7869(4) 0.77270(17) 0.2294(4) 0.0424(9) Uani d . 1 1
C C10 0.8506(4) 0.81248(19) 0.1719(5) 0.0498(10) Uani d . 1 1
H H10 0.9509 0.8075 0.1910 0.060 Uiso calc R 1 1
C C11 0.7697(4) 0.85949(19) 0.0868(5) 0.0477(10) Uani d . 1 1
H H11 0.8174 0.8858 0.0495 0.057 Uiso calc R 1 1
C C12 0.5672(5) 0.8322(2) 0.1147(6) 0.0710(15) Uani d . 1 1
H H12 0.4678 0.8388 0.0967 0.085 Uiso calc R 1 1
C C13 0.6410(5) 0.7848(2) 0.2008(6) 0.0690(15) Uani d . 1 1
H H13 0.5925 0.7603 0.2407 0.083 Uiso calc R 1 1
C C14 0.7670(4) 0.34242(16) 0.0973(4) 0.0370(8) Uani d . 1 1
C C15 0.8127(4) 0.40199(16) 0.1199(4) 0.0384(8) Uani d . 1 1
H H15 0.8234 0.4229 0.0459 0.046 Uiso calc R 1 1
C C16 0.8428(4) 0.43119(16) 0.2476(4) 0.0359(8) Uani d . 1 1
H H16 0.8741 0.4714 0.2597 0.043 Uiso calc R 1 1
C C17 0.8271(4) 0.40150(16) 0.3597(4) 0.0345(8) Uani d . 1 1
C C18 0.7820(4) 0.34232(16) 0.3375(4) 0.0386(8) Uani d . 1 1
H H18 0.7716 0.3214 0.4116 0.046 Uiso calc R 1 1
C C19 0.7516(4) 0.31305(17) 0.2090(4) 0.0418(9) Uani d . 1 1
H H19 0.7203 0.2729 0.1970 0.050 Uiso calc R 1 1
C C20 0.7417(5) 0.31138(18) -0.0420(4) 0.0456(10) Uani d . 1 1
H H20A 0.6840 0.2747 -0.0527 0.055 Uiso calc R 1 1
H H20B 0.8381 0.3000 -0.0374 0.055 Uiso calc R 1 1
C C21 0.6588(4) 0.35144(16) -0.1734(4) 0.0388(9) Uani d . 1 1
C C22 0.8510(4) 0.43454(16) 0.4975(4) 0.0371(8) Uani d . 1 1
H H22A 0.8459 0.4061 0.5675 0.045 Uiso calc R 1 1
H H22B 0.9502 0.4530 0.5409 0.045 Uiso calc R 1 1
C C23 0.7333(4) 0.48234(16) 0.4634(4) 0.0351(8) 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
O2 Cd1 O3 . 1_554 142.27(10)
O2 Cd1 N2 . 2_644 90.36(11)
O3 Cd1 N2 1_554 2_644 93.24(11)
O2 Cd1 N1 . . 89.83(11)
O3 Cd1 N1 1_554 . 88.34(11)
N2 Cd1 N1 2_644 . 177.18(11)
O2 Cd1 O3 . 3_665 143.22(10)
O3 Cd1 O3 1_554 3_665 73.79(10)
N2 Cd1 O3 2_644 3_665 95.11(11)
N1 Cd1 O3 . 3_665 83.07(11)
O2 Cd1 O1 . . 54.39(10)
O3 Cd1 O1 1_554 . 87.88(10)
N2 Cd1 O1 2_644 . 95.04(11)
N1 Cd1 O1 . . 87.36(11)
O3 Cd1 O1 3_665 . 159.49(9)
O2 Cd1 O4 . 3_665 91.54(9)
O3 Cd1 O4 1_554 3_665 126.15(9)
N2 Cd1 O4 2_644 3_665 86.86(10)
N1 Cd1 O4 . 3_665 90.31(10)
O3 Cd1 O4 3_665 3_665 52.66(9)
O1 Cd1 O4 . 3_665 145.82(9)
O2 Cd1 C21 . . 27.26(11)
O3 Cd1 C21 1_554 . 115.05(11)
N2 Cd1 C21 2_644 . 94.68(11)
N1 Cd1 C21 . . 86.76(11)
O3 Cd1 C21 3_665 . 166.38(11)
O1 Cd1 C21 . . 27.22(10)
O4 Cd1 C21 3_665 . 118.60(11)
C1 N1 C5 . . 117.0(3)
C1 N1 Cd1 . . 122.6(3)
C5 N1 Cd1 . . 120.1(3)
C11 N2 C12 . . 115.7(4)
C11 N2 Cd1 . 2_654 119.3(3)
C12 N2 Cd1 . 2_654 124.1(3)
C21 O1 Cd1 . . 87.0(2)
C21 O2 Cd1 . . 94.8(2)
C23 O3 Cd1 . 1_556 159.3(3)
C23 O3 Cd1 . 3_665 94.2(2)
Cd1 O3 Cd1 1_556 3_665 106.21(10)
C23 O4 Cd1 . 3_665 91.7(2)
N1 C1 C2 . . 123.1(4)
N1 C1 H1 . . 118.5
C2 C1 H1 . . 118.5
C1 C2 C3 . . 121.0(4)
C1 C2 H2 . . 119.5
C3 C2 H2 . . 119.5
C2 C3 C4 . . 115.6(4)
C2 C3 C6 . . 122.0(4)
C4 C3 C6 . . 122.4(4)
C5 C4 C3 . . 120.5(4)
C5 C4 H4 . . 119.8
C3 C4 H4 . . 119.8
N1 C5 C4 . . 122.7(4)
N1 C5 H5 . . 118.6
C4 C5 H5 . . 118.6
C7 C6 C3 . . 115.7(4)
C7 C6 H6A . . 108.4
C3 C6 H6A . . 108.4
C7 C6 H6B . . 108.4
C3 C6 H6B . . 108.4
H6A C6 H6B . . 107.4
C6 C7 C8 . . 111.5(4)
C6 C7 H7A . . 109.3
C8 C7 H7A . . 109.3
C6 C7 H7B . . 109.3
C8 C7 H7B . . 109.3
H7A C7 H7B . . 108.0
C9 C8 C7 . . 114.0(3)
C9 C8 H8A . . 108.8
C7 C8 H8A . . 108.8
C9 C8 H8B . . 108.8
C7 C8 H8B . . 108.8
H8A C8 H8B . . 107.6
C10 C9 C13 . . 115.6(4)
C10 C9 C8 . . 122.2(4)
C13 C9 C8 . . 122.2(4)
C9 C10 C11 . . 120.9(4)
C9 C10 H10 . . 119.6
C11 C10 H10 . . 119.6
N2 C11 C10 . . 123.4(4)
N2 C11 H11 . . 118.3
C10 C11 H11 . . 118.3
N2 C12 C13 . . 124.1(4)
N2 C12 H12 . . 118.0
C13 C12 H12 . . 118.0
C12 C13 C9 . . 120.3(4)
C12 C13 H13 . . 119.9
C9 C13 H13 . . 119.9
C15 C14 C19 . . 117.5(3)
C15 C14 C20 . . 120.0(4)
C19 C14 C20 . . 122.5(3)
C16 C15 C14 . . 121.8(3)
C16 C15 H15 . . 119.1
C14 C15 H15 . . 119.1
C15 C16 C17 . . 120.6(3)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C16 . . 117.7(3)
C18 C17 C22 . . 121.4(3)
C16 C17 C22 . . 120.8(3)
C17 C18 C19 . . 121.7(4)
C17 C18 H18 . . 119.2
C19 C18 H18 . . 119.2
C18 C19 C14 . . 120.8(4)
C18 C19 H19 . . 119.6
C14 C19 H19 . . 119.6
C14 C20 C21 . . 111.7(3)
C14 C20 H20A . . 109.3
C21 C20 H20A . . 109.3
C14 C20 H20B . . 109.3
C21 C20 H20B . . 109.3
H20A C20 H20B . . 107.9
O1 C21 O2 . . 123.4(3)
O1 C21 C20 . . 119.4(4)
O2 C21 C20 . . 117.1(4)
O1 C21 Cd1 . . 65.8(2)
O2 C21 Cd1 . . 57.93(19)
C20 C21 Cd1 . . 169.6(3)
C23 C22 C17 . . 110.1(3)
C23 C22 H22A . . 109.6
C17 C22 H22A . . 109.6
C23 C22 H22B . . 109.6
C17 C22 H22B . . 109.6
H22A C22 H22B . . 108.2
O4 C23 O3 . . 121.2(3)
O4 C23 C22 . . 119.1(3)
O3 C23 C22 . . 119.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cd1 O2 . 2.313(3)
Cd1 O3 1_554 2.315(3)
Cd1 N2 2_644 2.315(3)
Cd1 N1 . 2.340(3)
Cd1 O3 3_665 2.430(3)
Cd1 O1 . 2.484(3)
Cd1 O4 3_665 2.488(3)
Cd1 C21 . 2.719(4)
N1 C1 . 1.334(5)
N1 C5 . 1.345(5)
N2 C11 . 1.331(5)
N2 C12 . 1.336(6)
N2 Cd1 2_654 2.315(3)
O1 C21 . 1.246(5)
O2 C21 . 1.250(5)
O3 C23 . 1.256(4)
O3 Cd1 1_556 2.315(3)
O3 Cd1 3_665 2.430(3)
O4 C23 . 1.249(4)
O4 Cd1 3_665 2.488(3)
C1 C2 . 1.376(6)
C1 H1 . 0.9400
C2 C3 . 1.380(6)
C2 H2 . 0.9400
C3 C4 . 1.401(6)
C3 C6 . 1.524(6)
C4 C5 . 1.377(6)
C4 H4 . 0.9400
C5 H5 . 0.9400
C6 C7 . 1.489(6)
C6 H6A . 0.9800
C6 H6B . 0.9800
C7 C8 . 1.528(5)
C7 H7A . 0.9800
C7 H7B . 0.9800
C8 C9 . 1.493(6)
C8 H8A . 0.9800
C8 H8B . 0.9800
C9 C10 . 1.372(6)
C9 C13 . 1.383(6)
C10 C11 . 1.376(6)
C10 H10 . 0.9400
C11 H11 . 0.9400
C12 C13 . 1.367(6)
C12 H12 . 0.9400
C13 H13 . 0.9400
C14 C15 . 1.391(5)
C14 C19 . 1.392(5)
C14 C20 . 1.512(5)
C15 C16 . 1.377(5)
C15 H15 . 0.9400
C16 C17 . 1.401(5)
C16 H16 . 0.9400
C17 C18 . 1.381(5)
C17 C22 . 1.522(5)
C18 C19 . 1.384(5)
C18 H18 . 0.9400
C19 H19 . 0.9400
C20 C21 . 1.524(5)
C20 H20A . 0.9800
C20 H20B . 0.9800
C22 C23 . 1.511(5)
C22 H22A . 0.9800
C22 H22B . 0.9800
