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#$Date: 2021-06-02 12:11:34 +0300 (Wed, 02 Jun 2021) $
#$Revision: 265678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563091.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_1563091
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         'C10 H12 Nd2 O18, 4(H2O)'
_chemical_formula_sum            'C10 H20 Nd2 O22'
_chemical_formula_weight         780.74
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.0528(2)
_cell_length_b                   7.6177(3)
_cell_length_c                   22.3364(8)
_cell_measurement_reflns_used    7907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.80
_cell_volume                     1029.58(6)
_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 0.951
_diffrn_measured_fraction_theta_max 0.951
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11815
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    5.098
_exptl_absorpt_correction_T_max  0.2414
_exptl_absorpt_correction_T_min  0.2131
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2253
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0417
_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)+(0.0137P)²+31.5340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                2147
_reflns_number_total             2253
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            JSSC-2012-185-253.CIF
_cod_data_source_block           d
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563091
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_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
Nd1 Nd 0.54473(6) 0.49680(5) 0.145977(15) 0.01223(12) Uani 1 1 d . . .
O1 O 0.4850(9) 0.5989(7) 0.2484(2) 0.0175(11) Uani 1 1 d . . .
O2 O 0.6421(10) 0.7142(7) 0.3296(2) 0.0208(12) Uani 1 1 d . . .
O3 O 0.7811(8) 0.3592(6) 0.2332(2) 0.0136(10) Uani 1 1 d D . .
H3 H 0.698(12) 0.276(8) 0.239(4) 0.016 Uiso 1 1 d D . .
O4 O 0.5950(9) 0.3087(7) 0.3583(2) 0.0150(10) Uani 1 1 d D . .
H4 H 0.577(15) 0.368(10) 0.388(2) 0.018 Uiso 1 1 d D . .
O5 O 0.8513(9) 0.0468(6) 0.3460(3) 0.0212(12) Uani 1 1 d . . .
O6 O 1.1547(8) 0.2044(7) 0.3338(2) 0.0185(11) Uani 1 1 d . . .
O7 O 0.3765(10) 0.3674(8) 0.0528(2) 0.0235(12) Uani 1 1 d . . .
O8 O 0.3357(10) 0.3689(8) -0.0471(2) 0.0233(12) Uani 1 1 d . . .
O1W O 0.8450(10) 0.2955(9) 0.1110(3) 0.0280(13) Uani 1 1 d D . .
H1WA H 0.955(10) 0.352(12) 0.120(4) 0.034 Uiso 1 1 d D . .
H1WB H 0.850(15) 0.275(13) 0.0754(14) 0.034 Uiso 1 1 d D . .
O2W O 0.093(2) 0.751(3) 0.0102(6) 0.061(4) Uani 0.70 1 d PD A 1
H2WA H 0.08(4) 0.854(8) 0.020(10) 0.074 Uiso 0.70 1 d PD B 1
H2WB H 0.03(3) 0.69(2) 0.035(7) 0.074 Uiso 0.70 1 d PD C 1
O3W O 0.007(6) 0.866(5) -0.0048(18) 0.059(8) Uani 0.30 1 d PD D 2
H3WA H -0.10(5) 0.93(4) 0.00(2) 0.070 Uiso 0.30 1 d PD E 2
H3WB H -0.02(8) 0.78(5) 0.02(2) 0.070 Uiso 0.30 1 d PD F 2
O4W O 0.374(4) 0.010(2) 0.0431(7) 0.071(6) Uani 0.57 1 d PD G 1
H4WA H 0.37(5) 0.115(10) 0.052(11) 0.086 Uiso 0.57 1 d PD H 1
H4WB H 0.42(4) 0.01(3) 0.009(5) 0.086 Uiso 0.57 1 d PD I 1
O5W O 0.573(6) 0.024(3) 0.0670(12) 0.076(7) Uani 0.43 1 d PD J 2
H5WA H 0.54(8) 0.05(4) 0.032(5) 0.091 Uiso 0.43 1 d PD K 2
H5WB H 0.56(7) 0.12(2) 0.086(12) 0.091 Uiso 0.43 1 d PD L 2
C1 C 0.6337(12) 0.6053(9) 0.2889(3) 0.0131(13) Uani 1 1 d . . .
C2 C 0.8150(11) 0.4629(8) 0.2853(3) 0.0125(13) Uani 1 1 d . . .
H2A H 0.9582 0.5219 0.2823 0.015 Uiso 1 1 calc R . .
C3 C 0.8163(12) 0.3577(9) 0.3438(3) 0.0133(13) Uani 1 1 d . . .
H3A H 0.8775 0.4315 0.3761 0.016 Uiso 1 1 calc R . .
C4 C 0.9533(12) 0.1885(9) 0.3405(3) 0.0136(13) Uani 1 1 d . . .
C5 C 0.4162(13) 0.4241(9) 0.0012(3) 0.0156(14) Uani 1 1 d . . .
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'
Nd Nd -0.1943 3.0179 '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 Nd1 O6 127.88(17) 2_655 2_755
O5 Nd1 O1 73.40(19) 2_655 .
O6 Nd1 O1 75.42(19) 2_755 .
O5 Nd1 O7 75.0(2) 2_655 .
O6 Nd1 O7 134.11(19) 2_755 .
O1 Nd1 O7 146.8(2) . .
O5 Nd1 O2 70.59(18) 2_655 2_645
O6 Nd1 O2 148.85(18) 2_755 2_645
O1 Nd1 O2 89.50(18) . 2_645
O7 Nd1 O2 70.40(17) . 2_645
O5 Nd1 O1W 146.80(18) 2_655 .
O6 Nd1 O1W 84.93(19) 2_755 .
O1 Nd1 O1W 127.37(18) . .
O7 Nd1 O1W 77.5(2) . .
O2 Nd1 O1W 82.9(2) 2_645 .
O5 Nd1 O4 61.72(17) 2_655 2_655
O6 Nd1 O4 69.21(17) 2_755 2_655
O1 Nd1 O4 71.30(17) . 2_655
O7 Nd1 O4 102.18(18) . 2_655
O2 Nd1 O4 131.80(19) 2_645 2_655
O1W Nd1 O4 143.7(2) . 2_655
O5 Nd1 O8 107.5(2) 2_655 3_665
O6 Nd1 O8 71.05(18) 2_755 3_665
O1 Nd1 O8 136.97(18) . 3_665
O7 Nd1 O8 63.65(17) . 3_665
O2 Nd1 O8 132.34(17) 2_645 3_665
O1W Nd1 O8 75.7(2) . 3_665
O4 Nd1 O8 72.07(18) 2_655 3_665
O5 Nd1 O3 122.04(18) 2_655 .
O6 Nd1 O3 74.32(17) 2_755 .
O1 Nd1 O3 61.40(16) . .
O7 Nd1 O3 131.97(17) . .
O2 Nd1 O3 74.54(16) 2_645 .
O1W Nd1 O3 66.41(18) . .
O4 Nd1 O3 125.71(16) 2_655 .
O8 Nd1 O3 130.14(18) 3_665 .
C1 O1 Nd1 124.3(5) . .
C1 O2 Nd1 137.0(5) . 2_655
C2 O3 Nd1 117.1(4) . .
C2 O3 H3 112(6) . .
Nd1 O3 H3 96(6) . .
C3 O4 Nd1 123.4(4) . 2_645
C3 O4 H4 101(7) . .
Nd1 O4 H4 120(7) 2_645 .
C4 O5 Nd1 129.1(4) . 2_645
C4 O6 Nd1 130.2(5) . 2_745
C5 O7 Nd1 123.0(5) . .
C5 O8 Nd1 120.0(5) . 3_665
Nd1 O1W H1WA 101(7) . .
Nd1 O1W H1WB 118(8) . .
H1WA O1W H1WB 107(9) . .
H2WA O2W H2WB 105(4) . .
H3WA O3W H3WB 102(1) . .
H4WA O4W H4WB 104(4) . .
H5WA O5W H5WB 105(4) . .
O2 C1 O1 124.9(7) . .
O2 C1 C2 119.7(6) . .
O1 C1 C2 115.4(6) . .
O3 C2 C3 114.0(5) . .
O3 C2 C1 110.2(5) . .
C3 C2 C1 108.0(6) . .
O3 C2 H2A 108.1 . .
C3 C2 H2A 108.1 . .
C1 C2 H2A 108.1 . .
O4 C3 C2 110.0(5) . .
O4 C3 C4 107.5(6) . .
C2 C3 C4 112.8(6) . .
O4 C3 H3A 108.8 . .
C2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
O6 C4 O5 125.9(7) . .
O6 C4 C3 117.3(6) . .
O5 C4 C3 116.8(6) . .
O8 C5 O7 126.7(7) . .
O8 C5 C5 117.9(8) . 3_665
O7 C5 C5 115.4(7) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O5 2.438(5) 2_655
Nd1 O6 2.444(5) 2_755
Nd1 O1 2.451(5) .
Nd1 O7 2.497(5) .
Nd1 O2 2.499(5) 2_645
Nd1 O1W 2.517(6) .
Nd1 O4 2.523(5) 2_655
Nd1 O8 2.554(6) 3_665
Nd1 O3 2.608(5) .
O1 C1 1.262(8) .
O2 C1 1.230(9) .
O2 Nd1 2.499(5) 2_655
O3 C2 1.417(8) .
O3 H3 0.82(7) .
O4 C3 1.435(9) .
O4 Nd1 2.523(5) 2_645
O4 H4 0.81(6) .
O5 C4 1.251(9) .
O5 Nd1 2.438(5) 2_645
O6 C4 1.238(9) .
O6 Nd1 2.444(5) 2_745
O7 C5 1.261(9) .
O8 C5 1.246(8) .
O8 Nd1 2.554(6) 3_665
O1W H1WA 0.81(8) .
O1W H1WB 0.81(2) .
O2W H2WA 0.82(2) .
O2W H2WB 0.82(2) .
O2W H3WB 0.7(4) .
O3W H2WA 0.7(3) .
O3W H3WA 0.82(2) .
O3W H3WB 0.82(2) .
O4W H4WA 0.82(2) .
O4W H4WB 0.82(2) .
O5W H5WA 0.82(2) .
O5W H5WB 0.82(2) .
C1 C2 1.547(9) .
C2 C3 1.533(9) .
C2 H2A 0.9800 .
C3 C4 1.536(10) .
C3 H3A 0.9800 .
C5 C5 1.539(15) 3_665
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 O1 0.82(7) 1.77(7) 2.594(7) 179(10) 2_645
O3 H3 O2 0.82(7) 2.58(8) 3.094(7) 122(7) 2_645
O4 H4 O5W 0.81(6) 1.81(5) 2.57(2) 154(9) 2_655
O4 H4 O4W 0.81(6) 1.89(4) 2.685(16) 163(9) 2_655
O1W H1WA O5 0.81(8) 2.03(4) 2.806(8) 160(10) 2_755
O1W H1WB O2W 0.81(2) 1.96(3) 2.765(15) 170(8) 3_665
O1W H1WB O3W 0.81(2) 2.11(7) 2.84(4) 149(10) 3_665
O2W H2WA O4W 0.82(2) 2.2(2) 2.69(3) 120(2) 1_565
O2W H2WB O8 0.82(2) 2.27(17) 2.891(15) 134(20) 3_565
O4W H4WA O7 0.82(2) 1.93(7) 2.733(18) 166(25) .
O4W H4WB O4W 0.82(2) 1.72(13) 2.49(3) 154(29) 3_655
O5W H5WA O5W 0.82(2) 2.38(15) 3.12(6) 152(2) 3_655
O5W H5WB O7 0.82(2) 2.3(3) 2.89(3) 126(28) .
