#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241460.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_7241460
loop_
_publ_author_name
'Wang, Jinzeng'
'Suffren, Yan'
'Daiguebonne, Carole'
'Bernot, Kevin'
'Calvez, Guillaume'
'Freslon, Stéphane'
'Guillou, Olivier'
_publ_section_title
;
 Lanthanide-based molecular alloys with hydroxyterephthalate: a versatile
 system
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              100
_journal_page_last               118
_journal_paper_doi               10.1039/D0CE00947D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C24 H28 O23 Y2'
_chemical_formula_weight         862.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2020-09-09T14:54:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                107.622(3)
_cell_angle_beta                 99.379(3)
_cell_angle_gamma                110.080(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3864(7)
_cell_length_b                   10.0102(7)
_cell_length_c                   10.3408(8)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     830.17(11)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.09242
_diffrn_orient_matrix_UB_12      -0.027603
_diffrn_orient_matrix_UB_13      0.015182
_diffrn_orient_matrix_UB_21      -0.030473
_diffrn_orient_matrix_UB_22      -0.060299
_diffrn_orient_matrix_UB_23      -0.104519
_diffrn_orient_matrix_UB_31      0.068208
_diffrn_orient_matrix_UB_32      0.094387
_diffrn_orient_matrix_UB_33      -0.012046
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.349
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.57
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.39
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0520P)²+1.0560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0
_reflns_number_gt                3515
_reflns_number_total             3820
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00947d2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7241457--7241462.cif.'
_cod_database_code               7241460
_shelx_shelxl_version_number     2017/1
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.26832(3) 0.55191(3) 0.50438(2) 0.00631(9) Uani 1 1 d . . . . .
O1 O 0.4320(2) 0.4925(2) 0.6381(2) 0.0121(4) Uani 1 1 d . . . . .
O2 O 0.7610(7) 0.4616(8) 0.9361(5) 0.0385(14) Uani 0.5 1 d . . P . .
O3 O 0.0631(2) 0.3978(2) 0.5587(2) 0.0157(4) Uani 1 1 d . . . . .
O4 O -0.3035(5) -0.0252(5) 0.4555(7) 0.0315(13) Uani 0.5 1 d . . P . .
O5 O 0.2363(2) 0.2995(2) 0.3534(2) 0.0136(4) Uani 1 1 d . . . . .
O6 O 0.0610(2) 0.3740(2) 0.2668(2) 0.0168(4) Uani 1 1 d . . . . .
O7 O -0.0795(6) 0.2360(5) -0.0203(5) 0.0265(11) Uani 0.5 1 d . . P . .
O8 O 0.1859(2) 0.7272(2) 0.4497(2) 0.0161(4) Uani 1 1 d . . . . .
O9 O 0.3753(2) 0.5837(2) 0.3210(2) 0.0145(4) Uani 1 1 d . . . . .
O10 O 0.5111(2) 0.7806(2) 0.6176(2) 0.0169(4) Uani 1 1 d . . . . .
O11 O 0.2469(2) 0.6986(2) 0.7224(2) 0.0165(4) Uani 1 1 d . . . . .
C1 C 0.3841(4) 0.5058(4) 0.9022(3) 0.0234(7) Uani 1 1 d . . . . .
H1 H 0.305555 0.510609 0.835419 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5114(3) 0.4802(3) 0.8631(3) 0.0127(5) Uani 1 1 d . . . . .
C3 C 0.6281(4) 0.4759(4) 0.9619(3) 0.0232(7) Uani 1 1 d . . . . .
C4 C 0.5225(3) 0.4619(3) 0.7168(3) 0.0098(5) Uani 1 1 d . . . . .
C5 C 0.1286(3) 0.1417(3) 0.5523(3) 0.0154(6) Uani 1 1 d . . . . .
H5 H 0.216849 0.239312 0.588935 0.019 Uiso 1 1 calc R U . . .
C6 C -0.0245(3) 0.1342(3) 0.5265(3) 0.0109(5) Uani 1 1 d . . . . .
C7 C -0.1545(3) -0.0091(3) 0.4746(3) 0.0149(6) Uani 1 1 d . . . . .
C8 C -0.0488(3) 0.2784(3) 0.5479(3) 0.0104(5) Uani 1 1 d . . . . .
C9 C 0.0930(4) 0.0101(4) 0.1246(3) 0.0213(6) Uani 1 1 d . . . . .
H9 H 0.155777 0.017151 0.210447 0.026 Uiso 1 1 calc R U . . .
C10 C 0.0560(3) 0.1325(3) 0.1228(3) 0.0169(6) Uani 1 1 d . . . . .
C11 C -0.0394(4) 0.1223(3) -0.0031(3) 0.0212(6) Uani 1 1 d . . . . .
C12 C 0.1203(3) 0.2755(3) 0.2548(3) 0.0135(5) Uani 1 1 d . . . . .
OW1 O 0.6228(5) 0.1188(5) 0.7305(5) 0.0752(12) Uani 1 1 d . . . . .
OW2 O 0.4130(6) 0.0141(5) 0.8754(6) 0.1027(19) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
_geom_angle_publ_flag
O1 Y1 O3 87.84(7) . . ?
O1 Y1 O8 152.20(8) . . ?
O3 Y1 O8 105.85(7) . . ?
O1 Y1 O9 106.07(7) . . ?
O3 Y1 O9 144.77(8) . . ?
O8 Y1 O9 76.71(7) . . ?
O1 Y1 O11 85.79(7) . . ?
O3 Y1 O11 70.84(7) . . ?
O8 Y1 O11 76.48(8) . . ?
O9 Y1 O11 140.80(7) . . ?
O1 Y1 O10 74.24(7) . . ?
O3 Y1 O10 140.47(8) . . ?
O8 Y1 O10 80.11(7) . . ?
O9 Y1 O10 74.74(8) . . ?
O11 Y1 O10 72.90(7) . . ?
O1 Y1 O5 75.20(7) . . ?
O3 Y1 O5 79.50(7) . . ?
O8 Y1 O5 130.38(7) . . ?
O9 Y1 O5 73.37(7) . . ?
O11 Y1 O5 145.26(7) . . ?
O10 Y1 O5 126.82(7) . . ?
O1 Y1 O6 127.02(7) . . ?
O3 Y1 O6 75.29(8) . . ?
O8 Y1 O6 80.40(7) . . ?
O9 Y1 O6 70.48(7) . . ?
O11 Y1 O6 131.30(7) . . ?
O10 Y1 O6 143.13(7) . . ?
O5 Y1 O6 52.67(6) . . ?
O1 Y1 C12 101.04(8) . . ?
O3 Y1 C12 76.59(8) . . ?
O8 Y1 C12 105.58(8) . . ?
O9 Y1 C12 69.11(8) . . ?
O11 Y1 C12 146.45(8) . . ?
O10 Y1 C12 140.63(8) . . ?
O5 Y1 C12 26.12(8) . . ?
O6 Y1 C12 26.56(7) . . ?
C4 O1 Y1 177.88(19) . . ?
C8 O3 Y1 158.87(19) . . ?
C12 O5 Y1 96.32(16) . . ?
C12 O6 Y1 90.75(16) . . ?
C8 O8 Y1 120.63(17) 2_566 . ?
C4 O9 Y1 126.27(17) 2_666 . ?
C3 C1 C2 120.5(3) 2_667 . ?
C3 C1 H1 119.8 2_667 . ?
C2 C1 H1 119.8 . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 C4 120.8(3) . . ?
C1 C2 C4 119.5(3) . . ?
O2 C3 C1 116.4(3) . 2_667 ?
O2 C3 C2 123.7(3) . . ?
C1 C3 C2 119.8(3) 2_667 . ?
O1 C4 O9 123.3(2) . 2_666 ?
O1 C4 C2 119.4(2) . . ?
O9 C4 C2 117.2(2) 2_666 . ?
C7 C5 C6 121.1(3) 2_556 . ?
C7 C5 H5 119.5 2_556 . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 C8 119.7(2) . . ?
C7 C6 C8 120.6(2) . . ?
O4 C7 C5 117.4(3) . 2_556 ?
O4 C7 C6 123.2(3) . . ?
C5 C7 C6 119.4(3) 2_556 . ?
O3 C8 O8 122.5(2) . 2_566 ?
O3 C8 C6 119.5(2) . . ?
O8 C8 C6 117.9(2) 2_566 . ?
C11 C9 C10 120.8(3) 2 . ?
C11 C9 H9 119.6 2 . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C12 119.3(3) . . ?
C11 C10 C12 120.6(3) . . ?
O7 C11 C9 115.0(3) . 2 ?
O7 C11 C10 125.8(3) . . ?
C9 C11 C10 119.0(3) 2 . ?
O5 C12 O6 120.2(3) . . ?
O5 C12 C10 119.4(2) . . ?
O6 C12 C10 120.4(3) . . ?
O5 C12 Y1 57.55(14) . . ?
O6 C12 Y1 62.69(15) . . ?
C10 C12 Y1 175.3(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.2497(19) . ?
Y1 O3 2.290(2) . ?
Y1 O8 2.3211(19) . ?
Y1 O9 2.3391(19) . ?
Y1 O11 2.372(2) . ?
Y1 O10 2.394(2) . ?
Y1 O5 2.4186(19) . ?
Y1 O6 2.531(2) . ?
Y1 C12 2.849(3) . ?
O1 C4 1.257(3) . ?
O2 C3 1.362(5) . ?
O3 C8 1.251(3) . ?
O4 C7 1.326(5) . ?
O5 C12 1.262(4) . ?
O6 C12 1.274(3) . ?
O7 C11 1.366(5) . ?
O8 C8 1.273(3) 2_566 ?
O9 C4 1.264(3) 2_666 ?
C1 C3 1.390(4) 2_667 ?
C1 C2 1.400(4) . ?
C1 H1 0.95 . ?
C2 C3 1.392(4) . ?
C2 C4 1.493(4) . ?
C5 C7 1.385(4) 2_556 ?
C5 C6 1.390(4) . ?
C5 H5 0.95 . ?
C6 C7 1.398(4) . ?
C6 C8 1.495(4) . ?
C9 C11 1.384(4) 2 ?
C9 C10 1.389(4) . ?
C9 H9 0.95 . ?
C10 C11 1.408(4) . ?
C10 C12 1.494(4) . ?
