#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241458.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_7241458
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 H32 O25 Sm2'
_chemical_formula_weight         1021.19
_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             2020-09-09T11:46:57-00:00
_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                74.620(3)
_cell_angle_beta                 74.092(3)
_cell_angle_gamma                73.803(3)
_cell_formula_units_Z            1
_cell_length_a                   7.9806(8)
_cell_length_b                   9.9540(9)
_cell_length_c                   10.8426(11)
_cell_measurement_reflns_used    9036
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.72
_cell_measurement_wavelength     0.71073
_cell_volume                     778.67(13)
_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 0.997
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.108626
_diffrn_orient_matrix_UB_12      -0.039458
_diffrn_orient_matrix_UB_13      0.01813
_diffrn_orient_matrix_UB_21      -0.02429
_diffrn_orient_matrix_UB_22      0.005233
_diffrn_orient_matrix_UB_23      0.094315
_diffrn_orient_matrix_UB_31      -0.073963
_diffrn_orient_matrix_UB_32      0.099181
_diffrn_orient_matrix_UB_33      -0.019341
_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  0.029
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_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         27.499
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5544
_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    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0157P)²+2.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0
_reflns_number_gt                3442
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00947d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7241457--7241462.cif.'
_cod_database_code               7241458
_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
Sm1 Sm 0.54286(2) 0.79972(2) 0.14213(2) 0.00799(6) Uani 1 1 d . . . . .
O1 O -0.3822(3) 0.9492(2) 0.8960(2) 0.0117(4) Uani 1 1 d . . . . .
O2 O -0.2665(4) 0.7209(3) 0.9431(2) 0.0196(5) Uani 1 1 d . . . . .
O3 O 0.0331(3) 0.8833(3) 0.2327(2) 0.0151(5) Uani 1 1 d . . . . .
O4 O 0.2813(3) 0.7926(3) 0.3092(2) 0.0137(5) Uani 1 1 d . . . . .
O5 O 0.2706(3) 0.7120(3) 0.5567(2) 0.0217(6) Uani 1 1 d . . . . .
O6 O 0.8357(3) 0.6479(3) 0.1929(2) 0.0225(6) Uani 1 1 d . . . . .
O7 O 0.6140(3) 0.7002(3) 0.3574(2) 0.0199(5) Uani 1 1 d . . . . .
O8 O 0.6417(7) 0.5914(6) 0.5964(5) 0.0189(10) Uani 0.5 1 d . . P . .
O9 O 0.7165(3) 0.9537(3) 0.1620(3) 0.0225(6) Uani 1 1 d . . . . .
O10 O 0.5301(5) 0.5480(4) 0.1716(4) 0.0498(11) Uani 1 1 d . . . . .
O11 O 0.2953(3) 0.8069(3) 0.0340(2) 0.0176(5) Uani 1 1 d . . . . .
C1 C -0.1841(4) 0.8389(3) 0.7214(3) 0.0102(6) Uani 1 1 d . . . . .
C2 C -0.0051(4) 0.7707(4) 0.6985(3) 0.0120(6) Uani 1 1 d . . . . .
H2 H 0.050297 0.721769 0.770144 0.014 Uiso 1 1 calc R U . . .
C3 C 0.0943(4) 0.7740(3) 0.5699(3) 0.0114(6) Uani 1 1 d . . . . .
C4 C 0.0097(4) 0.8388(3) 0.4643(3) 0.0099(6) Uani 1 1 d . . . . .
C5 C -0.1725(4) 0.9041(4) 0.4899(3) 0.0117(6) Uani 1 1 d . . . . .
H5 H -0.230813 0.946596 0.418877 0.014 Uiso 1 1 calc R U . . .
C6 C -0.2696(4) 0.9080(4) 0.6169(3) 0.0117(6) Uani 1 1 d . . . . .
H6 H -0.391796 0.956454 0.632817 0.014 Uiso 1 1 calc R U . . .
C7 C -0.2826(4) 0.8362(3) 0.8607(3) 0.0095(6) Uani 1 1 d . . . . .
C8 C 0.1118(4) 0.8396(3) 0.3261(3) 0.0103(6) Uani 1 1 d . . . . .
C9 C 0.8916(4) 0.5671(3) 0.4101(3) 0.0117(6) Uani 1 1 d . . . . .
C10 C 0.8161(4) 0.5472(4) 0.5449(3) 0.0134(6) Uani 1 1 d . . . . .
C11 C 0.9251(4) 0.4807(3) 0.6341(3) 0.0135(6) Uani 1 1 d . . . . .
H11 H 0.874606 0.46774 0.725401 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7757(4) 0.6412(4) 0.3149(3) 0.0160(7) Uani 1 1 d . . . . .
OW1 O 0.422(3) 0.717(3) 0.757(3) 0.426(15) Uani 1 1 d . . . . .
OW2 O 0.1676(4) 0.5791(3) 0.0192(3) 0.0250(6) 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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O9 113.02(9) . . ?
O4 Sm1 O7 68.55(8) . . ?
O9 Sm1 O7 75.82(9) . . ?
O4 Sm1 O1 78.77(8) . 2_576 ?
O9 Sm1 O1 68.98(8) . 2_576 ?
O7 Sm1 O1 116.30(8) . 2_576 ?
O4 Sm1 O2 148.60(9) . 1_654 ?
O9 Sm1 O2 98.38(10) . 1_654 ?
O7 Sm1 O2 122.61(8) . 1_654 ?
O1 Sm1 O2 113.88(8) 2_576 1_654 ?
O4 Sm1 O10 80.25(9) . . ?
O9 Sm1 O10 143.97(13) . . ?
O7 Sm1 O10 78.95(13) . . ?
O1 Sm1 O10 146.59(12) 2_576 . ?
O2 Sm1 O10 74.28(9) 1_654 . ?
O4 Sm1 O6 118.41(8) . . ?
O9 Sm1 O6 71.42(10) . . ?
O7 Sm1 O6 52.64(8) . . ?
O1 Sm1 O6 140.39(9) 2_576 . ?
O2 Sm1 O6 71.12(8) 1_654 . ?
O10 Sm1 O6 72.88(13) . . ?
O4 Sm1 O11 73.13(8) . . ?
O9 Sm1 O11 140.55(9) . . ?
O7 Sm1 O11 136.27(8) . . ?
O1 Sm1 O11 74.66(8) 2_576 . ?
O2 Sm1 O11 82.50(9) 1_654 . ?
O10 Sm1 O11 74.52(13) . . ?
O6 Sm1 O11 142.42(9) . . ?
O4 Sm1 O1 134.88(8) . 1_654 ?
O9 Sm1 O1 77.65(8) . 1_654 ?
O7 Sm1 O1 150.67(8) . 1_654 ?
O1 Sm1 O1 64.08(8) 2_576 1_654 ?
O2 Sm1 O1 49.95(8) 1_654 1_654 ?
O10 Sm1 O1 117.67(10) . 1_654 ?
O6 Sm1 O1 106.62(7) . 1_654 ?
O11 Sm1 O1 73.05(7) . 1_654 ?
O4 Sm1 C12 93.68(9) . . ?
O9 Sm1 C12 71.10(10) . . ?
O7 Sm1 C12 26.31(9) . . ?
O1 Sm1 C12 132.09(9) 2_576 . ?
O2 Sm1 C12 97.03(9) 1_654 . ?
O10 Sm1 C12 74.85(14) . . ?
O6 Sm1 C12 26.34(9) . . ?
O11 Sm1 C12 148.27(9) . . ?
O1 Sm1 C12 129.95(8) 1_654 . ?
O4 Sm1 C7 149.63(8) . 1_654 ?
O9 Sm1 C7 87.85(9) . 1_654 ?
O7 Sm1 C7 140.69(8) . 1_654 ?
O1 Sm1 C7 89.40(8) 2_576 1_654 ?
O2 Sm1 C7 24.57(9) 1_654 1_654 ?
O10 Sm1 C7 95.86(10) . 1_654 ?
O6 Sm1 C7 88.39(8) . 1_654 ?
O11 Sm1 C7 76.80(8) . 1_654 ?
O1 Sm1 C7 25.38(8) 1_654 1_654 ?
C12 Sm1 C7 114.53(9) . 1_654 ?
C7 O1 Sm1 154.3(2) . 2_576 ?
C7 O1 Sm1 89.42(18) . 1_456 ?
Sm1 O1 Sm1 115.92(8) 2_576 1_456 ?
C7 O2 Sm1 100.9(2) . 1_456 ?
C8 O4 Sm1 140.1(2) . . ?
C12 O6 Sm1 91.9(2) . . ?
C12 O7 Sm1 95.5(2) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 C7 117.8(3) . . ?
C6 C1 C7 121.4(3) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
O5 C3 C2 116.0(3) . . ?
O5 C3 C4 124.1(3) . . ?
C2 C3 C4 119.9(3) . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C8 120.1(3) . . ?
C3 C4 C8 120.9(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O2 C7 O1 119.7(3) . . ?
O2 C7 C1 119.6(3) . . ?
O1 C7 C1 120.7(3) . . ?
O2 C7 Sm1 54.56(16) . 1_456 ?
O1 C7 Sm1 65.20(16) . 1_456 ?
C1 C7 Sm1 174.1(2) . 1_456 ?
O3 C8 O4 122.4(3) . . ?
O3 C8 C4 120.9(3) . . ?
O4 C8 C4 116.6(3) . . ?
C11 C9 C10 120.1(3) 2_766 . ?
C11 C9 C12 120.2(3) 2_766 . ?
C10 C9 C12 119.7(3) . . ?
O8 C10 C11 116.1(3) . . ?
O8 C10 C9 124.2(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 C9 120.2(3) . 2_766 ?
C10 C11 H11 119.9 . . ?
C9 C11 H11 119.9 2_766 . ?
O6 C12 O7 119.9(3) . . ?
O6 C12 C9 121.3(3) . . ?
O7 C12 C9 118.8(3) . . ?
O6 C12 Sm1 61.80(17) . . ?
O7 C12 Sm1 58.14(17) . . ?
C9 C12 Sm1 175.9(3) . . ?
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
Sm1 O4 2.363(2) . ?
Sm1 O9 2.416(3) . ?
Sm1 O7 2.437(2) . ?
Sm1 O1 2.452(2) 2_576 ?
Sm1 O2 2.454(2) 1_654 ?
Sm1 O10 2.468(3) . ?
Sm1 O6 2.518(2) . ?
Sm1 O11 2.535(2) . ?
Sm1 O1 2.685(2) 1_654 ?
Sm1 C12 2.856(3) . ?
Sm1 C7 2.958(3) 1_654 ?
O1 C7 1.268(4) . ?
O2 C7 1.252(4) . ?
O3 C8 1.254(4) . ?
O4 C8 1.281(4) . ?
O5 C3 1.354(4) . ?
O6 C12 1.268(4) . ?
O7 C12 1.272(4) . ?
O8 C10 1.344(6) . ?
C1 C2 1.385(4) . ?
C1 C6 1.404(4) . ?
C1 C7 1.496(4) . ?
C2 C3 1.400(4) . ?
C2 H2 0.95 . ?
C3 C4 1.405(4) . ?
C4 C5 1.401(4) . ?
C4 C8 1.495(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C9 C11 1.394(4) 2_766 ?
C9 C10 1.404(4) . ?
C9 C12 1.485(4) . ?
C10 C11 1.389(5) . ?
C11 H11 0.95 . ?
