#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241459.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_7241459
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            'C48 H80 Gd4 O58'
_chemical_formula_weight         2214.12
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_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             2020-09-09T15:04:51-00:00
_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                90
_cell_angle_beta                 105.231(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.982(2)
_cell_length_b                   10.8156(15)
_cell_length_c                   20.008(2)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.35
_cell_measurement_wavelength     0.71073
_cell_volume                     3545.8(7)
_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    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.017891
_diffrn_orient_matrix_UB_12      -0.082191
_diffrn_orient_matrix_UB_13      -0.013599
_diffrn_orient_matrix_UB_21      -0.058113
_diffrn_orient_matrix_UB_22      -0.028154
_diffrn_orient_matrix_UB_23      -0.01416
_diffrn_orient_matrix_UB_31      -0.005235
_diffrn_orient_matrix_UB_32      0.031634
_diffrn_orient_matrix_UB_33      -0.047936
_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  0.027
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4032
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_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         27.495
_diffrn_reflns_theta_min         2.11
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.818
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4712
_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    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+28.8934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.083
_reflns_Friedel_coverage         0
_reflns_number_gt                3719
_reflns_number_total             4032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00947d2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7241457--7241462.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241459
_shelx_shelxl_version_number     2017/1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Gd1 Gd 1.23296(2) 0.35523(2) 0.18767(2) 0.01708(8) Uani 1 1 d . . . . .
O1 O 1.0316(2) 0.1573(3) 0.15235(16) 0.0344(8) Uani 1 1 d . . . . .
O2 O 1.1026(2) 0.2980(3) 0.11184(15) 0.0298(7) Uani 1 1 d . . . . .
O3 O 0.80116(18) 0.0564(3) -0.19623(14) 0.0223(6) Uani 1 1 d . . . . .
O4 O 0.8336(2) 0.2463(3) -0.21567(15) 0.0260(7) Uani 1 1 d . . . . .
O5 O 0.9228(5) 0.0287(8) 0.0662(5) 0.030(3) Uani 0.365(13) 1 d . . . . .
O6 O 1.0566(4) 0.3703(5) -0.0146(3) 0.047(2) Uani 0.728(15) 1 d . . . . .
O7 O 1.2140(2) 0.4488(3) 0.07195(14) 0.0244(6) Uani 1 1 d . . . . .
O8 O 1.2776(2) 0.5638(3) 0.15962(14) 0.0236(6) Uani 1 1 d . . . . .
O9 O 1.3498(4) 0.9497(6) 0.0470(3) 0.0325(16) Uani 0.5 1 d . . P . .
O10 O 1.2498(2) 0.1506(3) 0.14412(16) 0.0270(7) Uani 1 1 d . . . . .
O11 O 1.15655(18) 0.2432(3) 0.25335(14) 0.0209(6) Uani 1 1 d . . . . .
O12 O 1.3695(2) 0.3439(3) 0.1626(2) 0.0364(8) Uani 1 1 d . . . . .
O13 O 1.1375(2) 0.5067(3) 0.20714(17) 0.0297(7) Uani 1 1 d . . . . .
C1 C 0.9942(2) 0.1987(3) 0.03139(19) 0.0153(7) Uani 1 1 d . . . . .
C2 C 0.9366(2) 0.1028(4) 0.0162(2) 0.0167(7) Uani 1 1 d . . . . .
C3 C 0.8884(2) 0.0845(3) -0.0507(2) 0.0174(7) Uani 1 1 d . . . . .
H3 H 0.850929 0.017527 -0.060729 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8955(2) 0.1649(3) -0.1029(2) 0.0153(7) Uani 1 1 d . . . . .
C5 C 0.9517(3) 0.2607(4) -0.0891(2) 0.0239(9) Uani 1 1 d . . . . .
H5 H 0.955876 0.315695 -0.125002 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0022(3) 0.2762(4) -0.0223(2) 0.0227(8) Uani 1 1 d . . . . .
C7 C 1.0459(2) 0.2181(4) 0.1035(2) 0.0189(8) Uani 1 1 d . . . . .
C8 C 0.8406(2) 0.1544(3) -0.1751(2) 0.0173(8) Uani 1 1 d . . . . .
C9 C 1.2481(2) 0.6543(3) 0.0464(2) 0.0159(7) Uani 1 1 d . . . . .
C10 C 1.2974(2) 0.7580(3) 0.0681(2) 0.0172(7) Uani 1 1 d . . . . .
H10 H 1.329834 0.763148 0.114611 0.021 Uiso 1 1 calc R U . . .
C11 C 1.2991(3) 0.8534(3) 0.0223(2) 0.0184(8) Uani 1 1 d . . . . .
C12 C 1.2467(2) 0.5511(3) 0.0951(2) 0.0176(7) Uani 1 1 d . . . . .
OW1 O 1.2063(10) 0.1958(12) 0.0060(7) 0.221(7) Uani 1 1 d . . . . .
OW2 O 1.5 0.4840(5) 0.25 0.0455(13) Uani 1 2 d S T P . .
OW3 O 1.5 0.926(2) 0.25 0.50(3) Uani 1 2 d S T P . .
OW4 O 1.4129(6) 1.0799(10) 0.1496(5) 0.173(5) 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'
Gd Gd -0.1653 3.9035 '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
O11 Gd1 O13 76.77(11) . . ?
O11 Gd1 O2 71.12(10) . . ?
O13 Gd1 O2 74.36(12) . . ?
O11 Gd1 O10 82.41(10) . . ?
O13 Gd1 O10 145.89(11) . . ?
O2 Gd1 O10 73.46(12) . . ?
O11 Gd1 O7 139.75(10) . . ?
O13 Gd1 O7 86.86(11) . . ?
O2 Gd1 O7 69.10(10) . . ?
O10 Gd1 O7 92.05(10) . . ?
O11 Gd1 O4 73.18(10) . 8_556 ?
O13 Gd1 O4 122.10(11) . 8_556 ?
O2 Gd1 O4 135.13(10) . 8_556 ?
O10 Gd1 O4 75.72(10) . 8_556 ?
O7 Gd1 O4 143.84(11) . 8_556 ?
O11 Gd1 O8 145.08(10) . . ?
O13 Gd1 O8 71.21(11) . . ?
O2 Gd1 O8 111.96(10) . . ?
O10 Gd1 O8 132.43(11) . . ?
O7 Gd1 O8 52.40(9) . . ?
O4 Gd1 O8 112.90(10) 8_556 . ?
O11 Gd1 O3 82.49(10) . 8_556 ?
O13 Gd1 O3 75.91(10) . 8_556 ?
O2 Gd1 O3 143.86(11) . 8_556 ?
O10 Gd1 O3 127.90(10) . 8_556 ?
O7 Gd1 O3 129.04(9) . 8_556 ?
O4 Gd1 O3 52.18(9) 8_556 8_556 ?
O8 Gd1 O3 76.64(9) . 8_556 ?
O11 Gd1 O12 138.37(11) . . ?
O13 Gd1 O12 139.91(11) . . ?
O2 Gd1 O12 127.39(13) . . ?
O10 Gd1 O12 71.32(12) . . ?
O7 Gd1 O12 74.41(12) . . ?
O4 Gd1 O12 69.45(12) 8_556 . ?
O8 Gd1 O12 69.26(11) . . ?
O3 Gd1 O12 88.72(12) 8_556 . ?
O11 Gd1 C12 150.95(11) . . ?
O13 Gd1 C12 76.94(11) . . ?
O2 Gd1 C12 90.02(11) . . ?
O10 Gd1 C12 113.94(11) . . ?
O7 Gd1 C12 26.24(10) . . ?
O4 Gd1 C12 132.56(11) 8_556 . ?
O8 Gd1 C12 26.20(10) . . ?
O3 Gd1 C12 102.83(10) 8_556 . ?
O12 Gd1 C12 70.66(11) . . ?
O11 Gd1 C8 76.00(10) . 8_556 ?
O13 Gd1 C8 98.99(11) . 8_556 ?
O2 Gd1 C8 147.11(11) . 8_556 ?
O10 Gd1 C8 101.83(11) . 8_556 ?
O7 Gd1 C8 143.59(10) . 8_556 ?
O4 Gd1 C8 26.11(10) 8_556 8_556 ?
O8 Gd1 C8 95.37(10) . 8_556 ?
O3 Gd1 C8 26.07(10) 8_556 8_556 ?
O12 Gd1 C8 78.45(12) . 8_556 ?
C12 Gd1 C8 120.38(11) . 8_556 ?
C7 O2 Gd1 142.6(3) . . ?
C8 O3 Gd1 93.8(2) . 8_455 ?
C8 O4 Gd1 94.7(2) . 8_455 ?
C12 O7 Gd1 94.5(2) . . ?
C12 O8 Gd1 93.6(2) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 C7 120.4(3) . . ?
C2 C1 C7 120.9(3) . . ?
O5 C2 C3 117.2(5) . . ?
O5 C2 C1 121.7(5) . . ?
C3 C2 C1 121.1(4) . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 C8 118.0(4) . . ?
C3 C4 C8 121.4(3) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
O6 C6 C5 115.3(4) . . ?
O6 C6 C1 124.4(4) . . ?
C5 C6 C1 120.3(4) . . ?
O1 C7 O2 123.3(4) . . ?
O1 C7 C1 119.6(3) . . ?
O2 C7 C1 117.1(4) . . ?
O3 C8 O4 119.3(4) . . ?
O3 C8 C4 121.6(3) . . ?
O4 C8 C4 119.1(3) . . ?
O3 C8 Gd1 60.2(2) . 8_455 ?
O4 C8 Gd1 59.2(2) . 8_455 ?
C4 C8 Gd1 177.6(3) . 8_455 ?
C10 C9 C11 119.6(3) . 7_765 ?
C10 C9 C12 120.7(4) . . ?
C11 C9 C12 119.7(3) 7_765 . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O9 C11 C10 116.8(4) . . ?
O9 C11 C9 123.2(4) . 7_765 ?
C10 C11 C9 120.0(3) . 7_765 ?
O8 C12 O7 119.4(3) . . ?
O8 C12 C9 120.9(3) . . ?
O7 C12 C9 119.8(3) . . ?
O8 C12 Gd1 60.2(2) . . ?
O7 C12 Gd1 59.26(19) . . ?
C9 C12 Gd1 176.3(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
Gd1 O11 2.403(3) . ?
Gd1 O13 2.407(3) . ?
Gd1 O2 2.413(3) . ?
Gd1 O10 2.422(3) . ?
Gd1 O7 2.469(3) . ?
Gd1 O4 2.476(3) 8_556 ?
Gd1 O8 2.490(3) . ?
Gd1 O3 2.497(3) 8_556 ?
Gd1 O12 2.501(4) . ?
Gd1 C12 2.864(4) . ?
Gd1 C8 2.873(4) 8_556 ?
O1 C7 1.254(5) . ?
O2 C7 1.271(5) . ?
O3 C8 1.265(5) . ?
O4 C8 1.269(5) . ?
O5 C2 1.350(10) . ?
O6 C6 1.356(6) . ?
O7 C12 1.270(5) . ?
O8 C12 1.267(5) . ?
O9 C11 1.360(7) . ?
C1 C6 1.398(5) . ?
C1 C2 1.403(5) . ?
C1 C7 1.494(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.388(5) . ?
C3 H3 0.95 . ?
C4 C5 1.387(6) . ?
C4 C8 1.503(5) . ?
C5 C6 1.394(6) . ?
C5 H5 0.95 . ?
C9 C10 1.399(5) . ?
C9 C11 1.401(6) 7_765 ?
C9 C12 1.485(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.95 . ?
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
_geom_torsion_publ_flag
C6 C1 C2 O5 -176.5(6) . . . . ?
C7 C1 C2 O5 3.4(7) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C7 C1 C2 C3 180.0(4) . . . . ?
O5 C2 C3 C4 174.6(6) . . . . ?
C1 C2 C3 C4 -2.2(6) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C8 -175.6(4) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C8 C4 C5 C6 178.0(4) . . . . ?
C4 C5 C6 O6 178.2(5) . . . . ?
C4 C5 C6 C1 -2.6(7) . . . . ?
C2 C1 C6 O6 -178.6(5) . . . . ?
C7 C1 C6 O6 1.6(7) . . . . ?
C2 C1 C6 C5 2.2(6) . . . . ?
C7 C1 C6 C5 -177.6(4) . . . . ?
Gd1 O2 C7 O1 25.4(8) . . . . ?
Gd1 O2 C7 C1 -155.3(3) . . . . ?
C6 C1 C7 O1 171.8(4) . . . . ?
C2 C1 C7 O1 -8.1(6) . . . . ?
C6 C1 C7 O2 -7.5(6) . . . . ?
C2 C1 C7 O2 172.6(4) . . . . ?
Gd1 O3 C8 O4 -1.9(4) 8_455 . . . ?
Gd1 O3 C8 C4 178.0(3) 8_455 . . . ?
Gd1 O4 C8 O3 1.9(4) 8_455 . . . ?
Gd1 O4 C8 C4 -178.0(3) 8_455 . . . ?
C5 C4 C8 O3 163.9(4) . . . . ?
C3 C4 C8 O3 -18.6(6) . . . . ?
C5 C4 C8 O4 -16.1(6) . . . . ?
C3 C4 C8 O4 161.4(4) . . . . ?
C11 C9 C10 C11 0.6(7) 7_765 . . . ?
C12 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 O9 -178.6(5) . . . . ?
C9 C10 C11 C9 -0.6(7) . . . 7_765 ?
Gd1 O8 C12 O7 -3.9(4) . . . . ?
Gd1 O8 C12 C9 175.9(3) . . . . ?
Gd1 O7 C12 O8 4.0(4) . . . . ?
Gd1 O7 C12 C9 -175.9(3) . . . . ?
C10 C9 C12 O8 13.1(6) . . . . ?
C11 C9 C12 O8 -168.2(4) 7_765 . . . ?
C10 C9 C12 O7 -167.1(4) . . . . ?
C11 C9 C12 O7 11.6(6) 7_765 . . . ?
