#------------------------------------------------------------------------------
#$Date: 2021-06-02 12:11:34 +0300 (Wed, 02 Jun 2021) $
#$Revision: 265678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563089.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563089
loop_
_publ_author_name
'Jiang, Zhan-Guo'
'Lv, Yao-Kang'
'Cheng, Jian-Wen'
'Feng, Yun-Long'
_publ_section_title
;
 Two types of rare earth--organic frameworks constructed by racemic
 tartaric acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              253
_journal_page_last               263
_journal_paper_doi               10.1016/j.jssc.2011.11.012
_journal_volume                  185
_journal_year                    2012
_chemical_formula_moiety         'C12 H16 DY2 O20'
_chemical_formula_sum            'C12 H16 Dy2 O20'
_chemical_formula_weight         805.25
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                   12.47640(10)
_cell_length_b                   14.1541(2)
_cell_length_c                   10.49350(10)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.18
_cell_volume                     1853.07(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7719
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.116
_exptl_absorpt_correction_T_max  0.252
_exptl_absorpt_correction_T_min  0.189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.00217(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1126
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0183
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+0.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                1083
_reflns_number_total             1126
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2012-185-253.CIF
_cod_data_source_block           b
_cod_original_sg_symbol_Hall     'I 2 -2c  '
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               1563089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy -0.131060(13) 0.249897(9) 0.1015(4) 0.01217(10) Uani 1 1 d . . .
O1 O 0.02720(17) 0.33871(15) 0.0912(3) 0.0188(5) Uani 1 1 d . . .
O2 O 0.1875(2) 0.27592(18) 0.0548(2) 0.0184(5) Uani 1 1 d . . .
O3 O 0.28411(18) 0.37871(16) 0.2239(3) 0.0174(5) Uani 1 1 d D . .
H3 H 0.315(3) 0.4291(19) 0.228(5) 0.026 Uiso 1 1 d D . .
O4 O 0.11968(19) 0.2835(2) 0.3779(3) 0.0169(5) Uani 1 1 d D . .
H4 H 0.082(5) 0.251(2) 0.331(5) 0.025 Uiso 1 1 d D . .
O5 O 0.1902(2) 0.39869(16) 0.5477(2) 0.0189(5) Uani 1 1 d . . .
O6 O 0.1871(3) 0.52391(17) 0.4224(3) 0.0325(7) Uani 1 1 d . . .
O7 O -0.0625(2) 0.11142(18) 0.0011(3) 0.0230(6) Uani 1 1 d . . .
H7 H -0.077(4) 0.094(3) -0.072(5) 0.035 Uiso 1 1 d . . .
O8 O 0.0016(2) 0.16822(14) 0.2221(2) 0.0179(5) Uani 1 1 d . . .
O9 O 0.1060(2) 0.04472(18) 0.2592(3) 0.0210(6) Uani 1 1 d . . .
O1W O -0.1548(3) 0.31713(18) 0.3002(3) 0.0268(6) Uani 1 1 d D . .
H1WA H -0.165(4) 0.3728(15) 0.313(5) 0.040 Uiso 1 1 d D . .
H1WB H -0.160(4) 0.288(3) 0.366(3) 0.040 Uiso 1 1 d D . .
C1 C 0.1253(2) 0.3320(3) 0.1109(4) 0.0131(7) Uani 1 1 d . . .
C2 C 0.1712(2) 0.3969(2) 0.2131(3) 0.0142(6) Uani 1 1 d . . .
H2A H 0.1606 0.4627 0.1869 0.017 Uiso 1 1 calc R . .
C3 C 0.1156(3) 0.3811(2) 0.3399(4) 0.0154(7) Uani 1 1 d . . .
H3A H 0.0405 0.4003 0.3321 0.018 Uiso 1 1 calc R . .
C4 C 0.1687(3) 0.4399(2) 0.4456(3) 0.0164(7) Uani 1 1 d . . .
C5 C 0.0451(3) 0.0906(2) 0.1899(3) 0.0153(6) Uani 1 1 d . . .
C6 C 0.0183(2) 0.0526(2) 0.0573(3) 0.0155(6) Uani 1 1 d . . .
H6A H 0.0830 0.0574 0.0048 0.019 Uiso 1 1 calc R . .
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'
Dy Dy -0.1892 4.4098 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Dy1 O1W 78.66(11) 3_554 .
O5 Dy1 O1 76.58(9) 3_554 .
O1W Dy1 O1 85.88(14) . .
O5 Dy1 O2 77.41(10) 3_554 8_454
O1W Dy1 O2 97.43(14) . 8_454
O1 Dy1 O2 152.57(15) . 8_454
O5 Dy1 O8 142.82(13) 3_554 .
O1W Dy1 O8 79.01(17) . .
O1 Dy1 O8 72.51(9) . .
O2 Dy1 O8 134.90(12) 8_454 .
O5 Dy1 O7 139.4(2) 3_554 .
O1W Dy1 O7 141.54(18) . .
O1 Dy1 O7 96.81(11) . .
O2 Dy1 O7 97.23(13) 8_454 .
O8 Dy1 O7 65.57(8) . .
O5 Dy1 O4 66.26(13) 3_554 3_554
O1W Dy1 O4 143.94(10) . 3_554
O1 Dy1 O4 78.39(14) . 3_554
O2 Dy1 O4 83.32(15) 8_454 3_554
O8 Dy1 O4 125.09(13) . 3_554
O7 Dy1 O4 73.14(15) . 3_554
O5 Dy1 O3 131.71(11) 3_554 8_454
O1W Dy1 O3 77.23(16) . 8_454
O1 Dy1 O3 141.38(18) . 8_454
O2 Dy1 O3 65.14(8) 8_454 8_454
O8 Dy1 O3 70.32(12) . 8_454
O7 Dy1 O3 77.13(9) . 8_454
O4 Dy1 O3 132.97(15) 3_554 8_454
C1 O1 Dy1 141.3(2) . .
C1 O2 Dy1 126.6(2) . 8_554
C2 O3 Dy1 120.80(19) . 8_554
C2 O3 H3 108(3) . .
Dy1 O3 H3 118(3) 8_554 .
C3 O4 Dy1 117.7(2) . 3
C3 O4 H4 110(3) . .
Dy1 O4 H4 121(4) 3 .
C4 O5 Dy1 124.7(2) . 3
C6 O7 Dy1 123.2(2) . .
C6 O7 H7 111(3) . .
Dy1 O7 H7 126(3) . .
C5 O8 Dy1 125.1(2) . .
Dy1 O1W H1WA 125(3) . .
Dy1 O1W H1WB 125(4) . .
H1WA O1W H1WB 110(3) . .
O1 C1 O2 125.3(3) . .
O1 C1 C2 116.1(3) . .
O2 C1 C2 118.6(3) . .
O3 C2 C3 110.6(3) . .
O3 C2 C1 108.4(3) . .
C3 C2 C1 110.9(3) . .
O3 C2 H2A 109.0 . .
C3 C2 H2A 109.0 . .
C1 C2 H2A 109.0 . .
O4 C3 C2 111.7(3) . .
O4 C3 C4 107.7(3) . .
C2 C3 C4 110.9(3) . .
O4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
O6 C4 O5 125.4(3) . .
O6 C4 C3 117.3(3) . .
O5 C4 C3 117.3(3) . .
O9 C5 O8 124.1(3) . .
O9 C5 C6 119.0(3) . .
O8 C5 C6 116.9(3) . .
O7 C6 C5 108.9(3) . .
O7 C6 C6 110.4(3) . 2
C5 C6 C6 113.62(17) . 2
O7 C6 H6A 107.9 . .
C5 C6 H6A 107.9 . .
C6 C6 H6A 107.9 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O5 2.302(3) 3_554
Dy1 O1W 2.311(5) .
Dy1 O1 2.343(2) .
Dy1 O2 2.344(3) 8_454
Dy1 O8 2.382(4) .
Dy1 O7 2.384(3) .
Dy1 O4 2.398(6) 3_554
Dy1 O3 2.467(3) 8_454
O1 C1 1.245(3) .
O2 C1 1.257(4) .
O2 Dy1 2.344(3) 8_554
O3 C2 1.437(4) .
O3 Dy1 2.467(3) 8_554
O3 H3 0.81(2) .
O4 C3 1.438(4) .
O4 Dy1 2.398(6) 3
O4 H4 0.82(5) .
O5 C4 1.248(4) .
O5 Dy1 2.302(3) 3
O6 C4 1.236(4) .
O7 C6 1.435(4) .
O7 H7 0.83(5) .
O8 C5 1.271(4) .
O9 C5 1.237(4) .
O1W H1WA 0.809(19) .
O1W H1WB 0.80(2) .
C1 C2 1.524(5) .
C2 C3 1.517(5) .
C2 H2A 0.9800 .
C3 C4 1.537(5) .
C3 H3A 0.9800 .
C5 C6 1.528(4) .
C6 C6 1.557(6) 2
C6 H6A 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O9 0.81(2) 1.94(2) 2.745(3) 172(5) 7_554
O4 H4 O8 0.82(5) 1.92(5) 2.741(4) 176(5) .
O7 H7 O9 0.83(5) 1.94(5) 2.763(4) 177(5) 3_554
O7 H7 O8 0.83(5) 2.58(5) 3.131(3) 125(4) 3_554
O1W H1WA O6 0.809(19) 1.88(3) 2.621(4) 152(5) 2_565
O1W H1WB O2 0.80(2) 2.02(3) 2.765(4) 154(5) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O5 Dy1 O1 C1 175.1(4) 3_554 . . .
O1W Dy1 O1 C1 95.8(4) . . . .
O2 Dy1 O1 C1 -166.0(4) 8_454 . . .
O8 Dy1 O1 C1 16.1(4) . . . .
O7 Dy1 O1 C1 -45.6(5) . . . .
O4 Dy1 O1 C1 -116.8(4) 3_554 . . .
O3 Dy1 O1 C1 32.3(6) 8_454 . . .
O5 Dy1 O7 C6 144.1(2) 3_554 . . .
O1W Dy1 O7 C6 -25.2(3) . . . .
O1 Dy1 O7 C6 66.8(3) . . . .
O2 Dy1 O7 C6 -136.8(3) 8_454 . . .
O8 Dy1 O7 C6 -0.4(2) . . . .
O4 Dy1 O7 C6 142.4(3) 3_554 . . .
O3 Dy1 O7 C6 -74.5(2) 8_454 . . .
O5 Dy1 O8 C5 -144.9(3) 3_554 . . .
O1W Dy1 O8 C5 161.1(3) . . . .
O1 Dy1 O8 C5 -109.8(3) . . . .
O2 Dy1 O8 C5 71.5(4) 8_454 . . .
O7 Dy1 O8 C5 -3.6(3) . . . .
O4 Dy1 O8 C5 -48.5(3) 3_554 . . .
O3 Dy1 O8 C5 80.8(3) 8_454 . . .
Dy1 O1 C1 O2 61.0(6) . . . .
Dy1 O1 C1 C2 -118.1(4) . . . .
Dy1 O2 C1 O1 -173.7(3) 8_554 . . .
Dy1 O2 C1 C2 5.4(5) 8_554 . . .
Dy1 O3 C2 C3 116.9(3) 8_554 . . .
Dy1 O3 C2 C1 -4.9(3) 8_554 . . .
O1 C1 C2 O3 179.2(3) . . . .
O2 C1 C2 O3 0.0(4) . . . .
O1 C1 C2 C3 57.6(4) . . . .
O2 C1 C2 C3 -121.6(3) . . . .
Dy1 O4 C3 C2 146.8(2) 3 . . .
Dy1 O4 C3 C4 24.8(3) 3 . . .
O3 C2 C3 O4 -65.6(3) . . . .
C1 C2 C3 O4 54.6(4) . . . .
O3 C2 C3 C4 54.5(3) . . . .
C1 C2 C3 C4 174.8(3) . . . .
Dy1 O5 C4 O6 169.5(3) 3 . . .
Dy1 O5 C4 C3 -10.9(4) 3 . . .
O4 C3 C4 O6 169.7(3) . . . .
C2 C3 C4 O6 47.2(4) . . . .
O4 C3 C4 O5 -9.9(4) . . . .
C2 C3 C4 O5 -132.4(3) . . . .
Dy1 O8 C5 O9 -172.7(2) . . . .
Dy1 O8 C5 C6 6.7(4) . . . .
Dy1 O7 C6 C5 3.3(3) . . . .
Dy1 O7 C6 C6 128.67(17) . . . 2
O9 C5 C6 O7 173.4(3) . . . .
O8 C5 C6 O7 -6.0(4) . . . .
O9 C5 C6 C6 49.9(4) . . . 2
O8 C5 C6 C6 -129.5(4) . . . 2
