#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/80/2218066.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_2218066
loop_
_publ_author_name
'Yu, Chun-Hui'
_publ_section_title
;
 Poly[bis(μ₄-benzene-1,4-dicarboxylato)(μ₄-succinato)diterbium(III)]
;
_journal_coeditor_code           BT2699
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m735
_journal_paper_doi               10.1107/S1600536808011355
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Tb2 (C4 H4 O4) (C8 H4 O4)2]'
_chemical_formula_moiety         'C10 H6 O6 Tb'
_chemical_formula_sum            'C10 H6 O6 Tb'
_chemical_formula_weight         381.07
_chemical_name_systematic
;
Poly[bis(μ₄-benzene-1,4-dicarboxylato)(μ₄-succinato)diterbium(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            8
_cell_length_a                   13.948(3)
_cell_length_b                   6.8724(14)
_cell_length_c                   21.844(4)
_cell_measurement_reflns_used    15551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     2093.9(7)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18548
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.768
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0174
_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)+(0.0163P)²+4.6062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                2135
_reflns_number_total             2376
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2699.cif
_cod_data_source_block           I
_cod_database_code               2218066
_cod_database_fobs_code          2218066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
C C1 0.1795(2) 0.2005(4) 0.33571(13) 0.0204(6) Uani d . 1
C C2 0.1524(2) 0.1513(4) 0.27097(13) 0.0187(6) Uani d . 1
C C3 0.0612(2) 0.1987(5) 0.24969(14) 0.0253(7) Uani d . 1
H H3 0.0170 0.2563 0.2759 0.030 Uiso calc R 1
C C4 0.0363(2) 0.1603(5) 0.18965(13) 0.0231(7) Uani d . 1
H H4 -0.0247 0.1919 0.1756 0.028 Uiso calc R 1
C C5 0.1021(2) 0.0744(4) 0.15012(12) 0.0148(5) Uani d . 1
C C6 0.1935(2) 0.0297(5) 0.17129(14) 0.0223(6) Uani d . 1
H H6 0.2382 -0.0253 0.1449 0.027 Uiso calc R 1
C C7 0.2183(2) 0.0667(5) 0.23162(14) 0.0242(7) Uani d . 1
H H7 0.2792 0.0348 0.2457 0.029 Uiso calc R 1
C C8 0.3754(2) 0.5305(4) 0.46896(15) 0.0202(6) Uani d . 1
C C9 0.4829(2) 0.5423(5) 0.46975(14) 0.0238(7) Uani d . 1
H H9A 0.5034 0.6766 0.4660 0.029 Uiso calc R 1
H H9B 0.5095 0.4688 0.4358 0.029 Uiso calc R 1
C C10 0.0752(2) 0.0328(4) 0.08488(12) 0.0126(5) Uani d . 1
O O1 0.25854(17) 0.1379(4) 0.35567(9) 0.0256(5) Uani d . 1
O O2 0.12255(18) 0.3032(3) 0.36600(10) 0.0274(5) Uani d . 1
O O3 0.33421(15) 0.3741(3) 0.45414(10) 0.0200(4) Uani d . 1
O O4 0.32547(15) 0.6772(3) 0.48303(9) 0.0178(4) Uani d . 1
O O5 0.13755(15) -0.0398(3) 0.05016(9) 0.0173(4) Uani d . 1
O O6 -0.00860(15) 0.0752(3) 0.06791(9) 0.0184(4) Uani d . 1
Tb Tb1 0.331426(9) 0.019240(18) 0.445275(6) 0.01157(5) Uani d . 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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 C1 O1 . . 124.4(3)
O2 C1 C2 . . 117.7(3)
O1 C1 C2 . . 117.9(3)
C7 C2 C3 . . 119.8(3)
C7 C2 C1 . . 120.7(3)
C3 C2 C1 . . 119.4(3)
C4 C3 C2 . . 120.1(3)
C4 C3 H3 . . 120.0
C2 C3 H3 . . 120.0
C3 C4 C5 . . 120.3(3)
C3 C4 H4 . . 119.8
C5 C4 H4 . . 119.8
C4 C5 C6 . . 119.5(3)
C4 C5 C10 . . 120.4(3)
C6 C5 C10 . . 120.2(3)
C7 C6 C5 . . 120.3(3)
C7 C6 H6 . . 119.9
C5 C6 H6 . . 119.9
C6 C7 C2 . . 120.1(3)
C6 C7 H7 . . 120.0
C2 C7 H7 . . 120.0
O3 C8 O4 . . 119.4(3)
O3 C8 C9 . . 120.2(3)
O4 C8 C9 . . 120.3(3)
O3 C8 Tb1 . 7_665 58.93(15)
O4 C8 Tb1 . 7_665 61.42(15)
C9 C8 Tb1 . 7_665 170.4(2)
C8 C9 C9 . 5_666 107.6(3)
C8 C9 H9A . . 110.2
C9 C9 H9A 5_666 . 110.2
C8 C9 H9B . . 110.2
C9 C9 H9B 5_666 . 110.2
H9A C9 H9B . . 108.5
O5 C10 O6 . . 123.8(2)
O5 C10 C5 . . 118.4(2)
O6 C10 C5 . . 117.8(2)
C1 O1 Tb1 . . 141.6(2)
C1 O2 Tb1 . 7_665 124.6(2)
C8 O3 Tb1 . . 151.30(19)
C8 O3 Tb1 . 7_665 95.72(17)
Tb1 O3 Tb1 . 7_665 111.92(8)
C8 O4 Tb1 . 1_565 130.8(2)
C8 O4 Tb1 . 7_665 93.10(17)
Tb1 O4 Tb1 1_565 7_665 108.64(7)
C10 O5 Tb1 . 2_554 134.11(18)
C10 O6 Tb1 . 6_556 154.76(19)
O6 Tb1 O5 6_656 2 86.13(7)
O6 Tb1 O1 6_656 . 105.02(8)
O5 Tb1 O1 2 . 151.11(8)
O6 Tb1 O2 6_656 7_655 75.44(8)
O5 Tb1 O2 2 7_655 134.79(8)
O1 Tb1 O2 . 7_655 74.10(9)
O6 Tb1 O3 6_656 . 80.00(7)
O5 Tb1 O3 2 . 81.91(7)
O1 Tb1 O3 . . 74.17(8)
O2 Tb1 O3 7_655 . 132.69(8)
O6 Tb1 O4 6_656 1_545 103.49(7)
O5 Tb1 O4 2 1_545 74.84(7)
O1 Tb1 O4 . 1_545 126.02(8)
O2 Tb1 O4 7_655 1_545 70.12(8)
O3 Tb1 O4 . 1_545 156.11(7)
O6 Tb1 O3 6_656 7_655 166.21(7)
O5 Tb1 O3 2 7_655 96.79(7)
O1 Tb1 O3 . 7_655 78.76(8)
O2 Tb1 O3 7_655 7_655 93.23(8)
O3 Tb1 O3 . 7_655 113.73(5)
O4 Tb1 O3 1_545 7_655 64.62(7)
O6 Tb1 O4 6_656 7_655 143.04(7)
O5 Tb1 O4 2 7_655 79.52(7)
O1 Tb1 O4 . 7_655 75.72(8)
O2 Tb1 O4 7_655 7_655 136.68(8)
O3 Tb1 O4 . 7_655 64.43(7)
O4 Tb1 O4 1_545 7_655 105.25(6)
O3 Tb1 O4 7_655 7_655 50.58(6)
O6 Tb1 C8 6_656 7_655 168.43(8)
O5 Tb1 C8 2 7_655 90.44(8)
O1 Tb1 C8 . 7_655 73.28(9)
O2 Tb1 C8 7_655 7_655 114.33(9)
O3 Tb1 C8 . 7_655 88.58(7)
O4 Tb1 C8 1_545 7_655 86.20(8)
O3 Tb1 C8 7_655 7_655 25.35(7)
O4 Tb1 C8 7_655 7_655 25.48(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O2 . 1.252(4)
C1 O1 . 1.261(4)
C1 C2 . 1.503(4)
C2 C7 . 1.386(4)
C2 C3 . 1.393(4)
C3 C4 . 1.382(4)
C3 H3 . 0.9300
C4 C5 . 1.391(4)
C4 H4 . 0.9300
C5 C6 . 1.392(4)
C5 C10 . 1.501(4)
C6 C7 . 1.386(4)
C6 H6 . 0.9300
C7 H7 . 0.9300
C8 O3 . 1.261(4)
C8 O4 . 1.263(4)
C8 C9 . 1.501(4)
C8 Tb1 7_665 2.932(3)
C9 C9 5_666 1.521(6)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 O5 . 1.257(3)
C10 O6 . 1.260(3)
O1 Tb1 . 2.352(2)
O2 Tb1 7_665 2.370(2)
O3 Tb1 . 2.447(2)
O3 Tb1 7_665 2.524(2)
O4 Tb1 1_565 2.492(2)
O4 Tb1 7_665 2.578(2)
O5 Tb1 2_554 2.3359(19)
O6 Tb1 6_556 2.283(2)
Tb1 O6 6_656 2.283(2)
Tb1 O5 2 2.3359(19)
Tb1 O2 7_655 2.370(2)
Tb1 O4 1_545 2.492(2)
Tb1 O3 7_655 2.524(2)
Tb1 O4 7_655 2.578(2)
Tb1 C8 7_655 2.932(3)
