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#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/72/7017284.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_7017284
loop_
_publ_author_name
'Majeed, Zeeshan'
'Kostakis, George E.'
'Lan, Yanhua'
'Powell, Annie K.'
_publ_section_title
;
 Fine-tuning of lanthanide-monocarboxylate coordination networks through
 ligand decoration.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12210
_journal_page_last               12216
_journal_paper_doi               10.1039/c1dt10917k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C18 H32 Dy2 Na2 O18'
_chemical_formula_weight         907.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.078(10)
_cell_angle_beta                 101.018(10)
_cell_angle_gamma                93.931(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0858(11)
_cell_length_b                   9.1643(12)
_cell_length_c                   9.7940(13)
_cell_measurement_reflns_used    13653
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.31
_cell_volume                     732.88(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'image plate ( 34 cm diameter )'
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    5.164
_exptl_absorpt_correction_T_max  0.6262
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         3111
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0262
_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)+(0.0491P)²+0.8082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2980
_reflns_number_total             3111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10917k.txt
_cod_data_source_block           mz-757
_cod_original_cell_volume        732.88(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Dy1 Dy 0.129071(16) 0.840119(16) 0.446298(17) 0.02321(8) Uani 1 1 d .
Na1 Na 0.5000 1.0000 0.5000 0.0305(4) Uani 1 2 d S
Na2 Na 0.0000 0.5000 0.5000 0.0300(4) Uani 1 2 d S
O1 O 0.2077(3) 0.7048(3) 0.6122(3) 0.0321(6) Uani 1 1 d .
O2 O 0.3664(3) 0.9147(3) 0.6493(3) 0.0297(5) Uani 1 1 d .
C1 C 0.3305(5) 0.8025(5) 0.6855(5) 0.0293(8) Uani 1 1 d .
C2 C 0.4285(5) 0.7815(6) 0.8173(5) 0.0389(10) Uani 1 1 d .
H2A H 0.5348 0.7920 0.8111 0.058 Uiso 1 1 calc R
H2B H 0.3970 0.6757 0.8142 0.058 Uiso 1 1 calc R
H2C H 0.4175 0.8633 0.9124 0.058 Uiso 1 1 calc R
O3 O 0.0466(4) 0.8128(4) 0.1848(3) 0.0384(7) Uani 1 1 d .
O4 O -0.0755(3) 0.9589(3) 0.3436(3) 0.0282(5) Uani 1 1 d .
C3 C -0.0566(5) 0.8950(5) 0.2081(5) 0.0309(8) Uani 1 1 d .
C4 C -0.1604(6) 0.9166(7) 0.0821(6) 0.0495(12) Uani 1 1 d .
H4A H -0.1144 1.0062 0.0648 0.074 Uiso 1 1 calc R
H4B H -0.2574 0.9388 0.1089 0.074 Uiso 1 1 calc R
H4C H -0.1776 0.8193 -0.0104 0.074 Uiso 1 1 calc R
O5 O 0.2528(3) 1.0822(3) 0.4581(3) 0.0278(5) Uani 1 1 d .
O6 O 0.0986(3) 1.2656(3) 0.5091(3) 0.0303(6) Uani 1 1 d .
C5 C 0.2198(4) 1.2187(4) 0.4766(4) 0.0282(7) Uani 1 1 d .
C6 C 0.3302(5) 1.3327(5) 0.4538(6) 0.0387(9) Uani 1 1 d .
H6A H 0.4188 1.2825 0.4292 0.058 Uiso 1 1 calc R
H6B H 0.3625 1.4297 0.5469 0.058 Uiso 1 1 calc R
H6C H 0.2810 1.3602 0.3704 0.058 Uiso 1 1 calc R
O7 O 0.3354(3) 0.7617(3) 0.3412(3) 0.0303(6) Uani 1 1 d .
O8 O 0.2924(4) 0.5089(4) 0.1756(4) 0.0422(7) Uani 1 1 d .
C7 C 0.3659(5) 0.6471(5) 0.2329(4) 0.0306(8) Uani 1 1 d .
C8 C 0.5014(6) 0.6809(6) 0.1741(6) 0.0462(11) Uani 1 1 d .
H8A H 0.4675 0.6635 0.0673 0.069 Uiso 1 1 calc R
H8B H 0.5742 0.6094 0.1839 0.069 Uiso 1 1 calc R
H8C H 0.5499 0.7918 0.2332 0.069 Uiso 1 1 calc R
O9 O 0.0557(3) 0.5497(3) 0.2889(3) 0.0316(6) Uani 1 1 d D
H91 H 0.140(5) 0.522(6) 0.260(6) 0.038 Uiso 1 1 d D
C9 C -0.0794(5) 0.4785(6) 0.1666(5) 0.0430(10) Uani 1 1 d .
H9A H -0.0833 0.3626 0.1217 0.064 Uiso 1 1 calc R
H9B H -0.0766 0.5211 0.0890 0.064 Uiso 1 1 calc R
H9C H -0.1697 0.5037 0.2066 0.064 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Dy1 O4 139.59(9) . 2_576
O7 Dy1 O5 77.13(9) . .
O4 Dy1 O5 74.56(9) 2_576 .
O7 Dy1 O6 141.94(9) . 2_576
O4 Dy1 O6 73.03(9) 2_576 2_576
O5 Dy1 O6 140.55(9) . 2_576
O7 Dy1 O1 87.25(10) . .
O4 Dy1 O1 87.13(9) 2_576 .
O5 Dy1 O1 126.75(9) . .
O6 Dy1 O1 73.25(9) 2_576 .
O7 Dy1 O3 75.89(10) . .
O4 Dy1 O3 124.67(9) 2_576 .
O5 Dy1 O3 78.48(10) . .
O6 Dy1 O3 102.34(11) 2_576 .
O1 Dy1 O3 145.93(10) . .
O7 Dy1 O4 125.33(9) . .
O4 Dy1 O4 73.89(10) 2_576 .
O5 Dy1 O4 75.51(9) . .
O6 Dy1 O4 74.37(9) 2_576 .
O1 Dy1 O4 146.06(10) . .
O3 Dy1 O4 52.82(9) . .
O7 Dy1 O9 74.68(9) . .
O4 Dy1 O9 140.53(10) 2_576 .
O5 Dy1 O9 144.20(9) . .
O6 Dy1 O9 68.61(9) 2_576 .
O1 Dy1 O9 73.45(9) . .
O3 Dy1 O9 73.61(10) . .
O4 Dy1 O9 103.72(9) . .
O7 Dy1 O2 69.51(9) . .
O4 Dy1 O2 75.33(9) 2_576 .
O5 Dy1 O2 74.00(9) . .
O6 Dy1 O2 117.78(9) 2_576 .
O1 Dy1 O2 52.93(9) . .
O3 Dy1 O2 139.53(10) . .
O4 Dy1 O2 141.22(9) . .
O9 Dy1 O2 115.04(9) . .
O7 Na1 O7 180.0 . 2_676
O7 Na1 O2 71.32(10) . .
O7 Na1 O2 108.68(10) 2_676 .
O7 Na1 O2 108.68(10) . 2_676
O7 Na1 O2 71.32(10) 2_676 2_676
O2 Na1 O2 180.000(2) . 2_676
O7 Na1 O5 75.70(9) . .
O7 Na1 O5 104.30(9) 2_676 .
O2 Na1 O5 75.12(9) . .
O2 Na1 O5 104.88(9) 2_676 .
O7 Na1 O5 104.30(9) . 2_676
O7 Na1 O5 75.70(9) 2_676 2_676
O2 Na1 O5 104.88(9) . 2_676
O2 Na1 O5 75.12(9) 2_676 2_676
O5 Na1 O5 179.999(1) . 2_676
O1 Na2 O1 180.0 2_566 .
O1 Na2 O6 74.80(9) 2_566 1_545
O1 Na2 O6 105.20(9) . 1_545
O1 Na2 O6 105.20(9) 2_566 2_576
O1 Na2 O6 74.80(9) . 2_576
O6 Na2 O6 179.998(1) 1_545 2_576
O1 Na2 O9 76.41(10) 2_566 2_566
O1 Na2 O9 103.59(10) . 2_566
O6 Na2 O9 69.85(10) 1_545 2_566
O6 Na2 O9 110.16(10) 2_576 2_566
O1 Na2 O9 103.59(10) 2_566 .
O1 Na2 O9 76.41(10) . .
O6 Na2 O9 110.16(10) 1_545 .
O6 Na2 O9 69.84(10) 2_576 .
O9 Na2 O9 180.0 2_566 .
C1 O1 Na2 170.2(3) . .
C1 O1 Dy1 94.6(2) . .
Na2 O1 Dy1 95.01(10) . .
C1 O2 Na1 146.0(3) . .
C1 O2 Dy1 92.2(2) . .
Na1 O2 Dy1 90.05(9) . .
O2 C1 O1 120.2(4) . .
O2 C1 C2 121.0(4) . .
O1 C1 C2 118.8(4) . .
O2 C1 Dy1 61.6(2) . .
O1 C1 Dy1 58.64(19) . .
C2 C1 Dy1 176.1(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C3 O3 Dy1 95.1(2) . .
C3 O4 Dy1 155.9(2) . 2_576
C3 O4 Dy1 93.1(2) . .
Dy1 O4 Dy1 106.11(10) 2_576 .
O3 C3 O4 118.9(4) . .
O3 C3 C4 121.4(4) . .
O4 C3 C4 119.7(4) . .
O3 C3 Dy1 58.9(2) . .
O4 C3 Dy1 59.95(19) . .
C4 C3 Dy1 176.9(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 O5 Dy1 136.6(2) . .
C5 O5 Na1 129.4(2) . .
Dy1 O5 Na1 91.71(9) . .
C5 O6 Dy1 137.8(2) . 2_576
C5 O6 Na2 127.8(2) . 1_565
Dy1 O6 Na2 93.63(9) 2_576 1_565
O5 C5 O6 124.7(3) . .
O5 C5 C6 117.9(3) . .
O6 C5 C6 117.4(3) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C7 O7 Dy1 139.4(3) . .
C7 O7 Na1 126.0(2) . .
Dy1 O7 Na1 94.46(9) . .
O8 C7 O7 123.7(4) . .
O8 C7 C8 119.0(4) . .
O7 C7 C8 117.3(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C9 O9 Na2 105.7(2) . .
C9 O9 Dy1 124.7(3) . .
Na2 O9 Dy1 91.60(9) . .
C9 O9 H91 113(3) . .
Na2 O9 H91 118(3) . .
Dy1 O9 H91 103(3) . .
O9 C9 H9A 109.5 . .
O9 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O9 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O7 2.336(3) .
Dy1 O4 2.349(3) 2_576
Dy1 O5 2.369(3) .
Dy1 O6 2.408(3) 2_576
Dy1 O1 2.425(3) .
Dy1 O3 2.438(3) .
Dy1 O4 2.457(3) .
Dy1 O9 2.487(3) .
Dy1 O2 2.491(3) .
Na1 O7 2.353(3) .
Na1 O7 2.353(3) 2_676
Na1 O2 2.373(3) .
Na1 O2 2.373(3) 2_676
Na1 O5 2.427(3) .
Na1 O5 2.427(3) 2_676
Na2 O1 2.337(3) 2_566
Na2 O1 2.337(3) .
Na2 O6 2.409(3) 1_545
Na2 O6 2.409(3) 2_576
Na2 O9 2.411(3) 2_566
Na2 O9 2.411(3) .
O1 C1 1.279(5) .
O2 C1 1.250(5) .
C1 C2 1.505(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C3 1.244(5) .
O4 C3 1.284(5) .
O4 Dy1 2.349(3) 2_576
C3 C4 1.489(6) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O5 C5 1.261(4) .
O6 C5 1.263(5) .
O6 Dy1 2.408(3) 2_576
O6 Na2 2.409(3) 1_565
C5 C6 1.504(5) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
O7 C7 1.272(5) .
O8 C7 1.253(5) .
C7 C8 1.515(6) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O9 C9 1.452(5) .
O9 H91 0.88(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 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
O9 H91 O8 0.88(3) 1.74(4) 2.589(4) 162(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139157372
