#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/76/2207667.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_2207667
loop_
_publ_author_name
'Zhi-Feng Li'
'Chun-Xiang Wang'
_publ_section_title
;
 Poly[di-μ₄-1,4-benzenedicarboxylato-μ₆-succinato-didysprosium(III)]
;
_journal_coeditor_code           SU6248
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2689
_journal_page_last               m2690
_journal_paper_doi               10.1107/S1600536805038171
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Dy2 (C4 H4 O4) (C8 H4 O4)2]'
_chemical_formula_moiety         'C20 H12 Dy2 O12'
_chemical_formula_sum            'C20 H12 Dy2 O12'
_chemical_formula_weight         769.30
_chemical_name_systematic
;
Poly[di-μ₄-1,4-benzenedicarboxylato-μ₆-succinato-didysprosium(III)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            4
_cell_length_a                   13.8042(9)
_cell_length_b                   6.7910(4)
_cell_length_c                   21.7163(13)
_cell_measurement_reflns_used    147
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     2035.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10848
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.354
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.993
_refine_ls_extinction_coef       0.00269(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0212
_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)+(0.0378P)²+2.3787P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                2290
_reflns_number_total             2453
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6248.cif
_cod_data_source_block           I
_cod_database_code               2207667
_cod_database_fobs_code          2207667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Dy 0.169168(10) 0.01688(2) 0.445231(6) 0.01308(8) Uani d . 1 Dy
O1 0.1372(2) 0.0378(3) 0.54864(8) 0.0209(5) Uani d . 1 O
O2 -0.01061(14) -0.0721(3) 0.56733(8) 0.0210(4) Uani d . 1 O
C1 0.0746(2) -0.0328(4) 0.58392(11) 0.0152(5) Uani d . 1 C
C2 0.10153(19) -0.0742(4) 0.64940(11) 0.0177(5) Uani d . 1 C
C3 0.0351(2) -0.1567(5) 0.68975(11) 0.0259(6) Uani d . 1 C
H3A -0.0270 -0.1867 0.6760 0.031 Uiso calc R 1 H
C4 0.0603(2) -0.1949(5) 0.75024(12) 0.0270(6) Uani d . 1 C
H4A 0.0155 -0.2511 0.7770 0.032 Uiso calc R 1 H
C5 0.1528(2) -0.1488(4) 0.77090(11) 0.0213(6) Uani d . 1 C
C6 0.1810(2) -0.1971(4) 0.83627(11) 0.0219(6) Uani d . 1 C
C7 0.2195(2) -0.0663(5) 0.73096(12) 0.0267(6) Uani d . 1 C
H7A 0.2816 -0.0362 0.7447 0.032 Uiso calc R 1 H
C8 0.1937(3) -0.0287(5) 0.67054(14) 0.0254(6) Uani d . 1 C
H8A 0.2385 0.0275 0.6438 0.030 Uiso calc R 1 H
O3 0.26033(15) -0.1329(3) 0.85588(8) 0.0270(5) Uani d . 1 O
O4 0.12364(15) -0.3007(3) 0.86707(8) 0.0282(5) Uani d . 1 O
O5 0.33330(13) -0.1295(4) 0.45301(10) 0.0233(5) Uani d . 1 O
O6 0.32407(13) 0.1752(3) 0.48311(9) 0.0211(4) Uani d . 1 O
C9 0.3745(2) 0.0284(4) 0.46824(15) 0.0246(6) Uani d . 1 C
C10 0.4838(3) 0.0410(5) 0.46880(16) 0.0305(7) Uani d . 1 C
H10A 0.5048 0.1765 0.4641 0.037 Uiso calc R 1 H
H10B 0.5111 -0.0364 0.4355 0.037 Uiso calc R 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 '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 Dy O1 5_556 . 85.45(8)
O2 Dy O3 5_556 2_554 104.64(7)
O1 Dy O3 . 2_554 151.99(8)
O2 Dy O4 5_556 7 75.70(7)
O1 Dy O4 . 7 134.46(8)
O3 Dy O4 2_554 7 73.54(8)
O2 Dy O5 5_556 8_665 80.07(7)
O1 Dy O5 . 8_665 82.34(7)
O3 Dy O5 2_554 8_665 74.02(7)
O4 Dy O5 7 8_665 132.50(7)
O2 Dy O6 5_556 8_655 103.63(7)
O1 Dy O6 . 8_655 74.85(7)
O3 Dy O6 2_554 8_655 125.87(7)
O4 Dy O6 7 8_655 70.13(7)
O5 Dy O6 8_665 8_655 156.42(6)
O2 Dy O5 5_556 . 165.76(8)
O1 Dy O5 . . 97.70(8)
O3 Dy O5 2_554 . 78.99(7)
O4 Dy O5 7 . 92.49(7)
O5 Dy O5 8_665 . 114.08(6)
O6 Dy O5 8_655 . 64.22(7)
O2 Dy O6 5_556 . 142.65(7)
O1 Dy O6 . . 79.52(8)
O3 Dy O6 2_554 . 76.82(7)
O4 Dy O6 7 . 137.07(7)
O5 Dy O6 8_665 . 64.24(7)
O6 Dy O6 8_655 . 105.05(6)
O5 Dy O6 . . 51.41(7)
O2 Dy C9 5_556 . 168.43(8)
O1 Dy C9 . . 91.03(10)
O3 Dy C9 2_554 . 73.84(8)
O4 Dy C9 7 . 114.14(8)
O5 Dy C9 8_665 . 88.55(7)
O6 Dy C9 8_655 . 86.00(7)
O5 Dy C9 . . 25.79(8)
O6 Dy C9 . . 25.89(7)
C1 O1 Dy . . 135.18(19)
C1 O2 Dy . 5_556 155.99(19)
O1 C1 O2 . . 123.5(2)
O1 C1 C2 . . 118.8(3)
O2 C1 C2 . . 117.7(2)
C3 C2 C8 . . 119.2(2)
C3 C2 C1 . . 120.8(2)
C8 C2 C1 . . 120.0(2)
C4 C3 C2 . . 120.6(3)
C4 C3 H3A . . 119.7
C2 C3 H3A . . 119.7
C3 C4 C5 . . 119.7(3)
C3 C4 H4A . . 120.1
C5 C4 H4A . . 120.1
C7 C5 C4 . . 120.0(2)
C7 C5 C6 . . 120.4(2)
C4 C5 C6 . . 119.5(2)
O4 C6 O3 . . 124.5(2)
O4 C6 C5 . . 117.5(2)
O3 C6 C5 . . 118.0(2)
C8 C7 C5 . . 119.8(3)
C8 C7 H7A . . 120.1
C5 C7 H7A . . 120.1
C7 C8 C2 . . 120.6(3)
C7 C8 H8A . . 119.7
C2 C8 H8A . . 119.7
C6 O3 Dy . 2 140.58(17)
C6 O4 Dy . 7_556 124.91(18)
C9 O5 Dy . 8_655 151.0(2)
C9 O5 Dy . . 95.15(19)
Dy O5 Dy 8_655 . 112.46(8)
C9 O6 Dy . 8_665 129.76(19)
C9 O6 Dy . . 92.74(18)
Dy O6 Dy 8_665 . 108.89(7)
O5 C9 O6 . . 119.5(3)
O5 C9 C10 . . 120.1(3)
O6 C9 C10 . . 120.4(3)
O5 C9 Dy . . 59.05(16)
O6 C9 Dy . . 61.38(16)
C10 C9 Dy . . 170.3(2)
C9 C10 C10 . 5_656 106.1(4)
C9 C10 H10A . . 110.5
C10 C10 H10A 5_656 . 110.5
C9 C10 H10B . . 110.5
C10 C10 H10B 5_656 . 110.5
H10A C10 H10B . . 108.7
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
Dy O2 5_556 2.237(2) yes
Dy O1 . 2.2931(19) yes
Dy O3 2_554 2.3093(18) yes
Dy O4 7 2.3305(19) yes
Dy O5 8_665 2.408(3) yes
Dy O6 8_655 2.463(2) yes
Dy O5 . 2.480(2) yes
Dy O6 . 2.5308(19) yes
Dy C9 . 2.880(3) ?
O1 C1 . 1.251(4) ?
O2 C1 . 1.258(3) ?
C1 C2 . 1.496(3) ?
C2 C3 . 1.387(4) ?
C2 C8 . 1.388(4) ?
C3 C4 . 1.383(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.388(4) ?
C4 H4A . 0.9300 ?
C5 C7 . 1.384(4) ?
C5 C6 . 1.508(3) ?
C6 O4 . 1.253(3) ?
C6 O3 . 1.253(3) ?
C7 C8 . 1.383(4) ?
C7 H7A . 0.9300 ?
C8 H8A . 0.9300 ?
O5 C9 . 1.258(4) ?
O6 C9 . 1.259(4) ?
C9 C10 . 1.511(5) ?
C10 C10 5_656 1.532(7) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
