#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241461.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_7241461
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 Gd2 O25'
_chemical_formula_weight         1034.99
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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             2020-09-09T15:09:18-00:00
_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                 102.493(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9491(14)
_cell_length_b                   12.8463(16)
_cell_length_c                   11.5619(14)
_cell_measurement_reflns_used    9316
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     1587.7(3)
_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)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_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      -0.067127
_diffrn_orient_matrix_UB_12      -0.014827
_diffrn_orient_matrix_UB_13      0.044191
_diffrn_orient_matrix_UB_21      -0.039505
_diffrn_orient_matrix_UB_22      0.068804
_diffrn_orient_matrix_UB_23      -0.025481
_diffrn_orient_matrix_UB_31      -0.051809
_diffrn_orient_matrix_UB_32      -0.033253
_diffrn_orient_matrix_UB_33      -0.072428
_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  0.0159
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_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         27.492
_diffrn_reflns_theta_min         2.402
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5345
_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    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_refine_diff_density_max         1.155
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0244
_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)+(0.0145P)²+7.0742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0
_reflns_number_gt                3472
_reflns_number_total             3633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00947d2.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7241457--7241462.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7241461
_shelx_shelxl_version_number     2017/1
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_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 0.84392(2) 0.82054(2) 0.54795(2) 0.00551(6) Uani 1 1 d . . . . .
O1 O 1.0636(2) 0.89464(18) 0.6067(2) 0.0131(5) Uani 1 1 d . . . . .
O2 O 1.0100(2) 0.7777(2) 0.7240(2) 0.0155(5) Uani 1 1 d . . . . .
O3 O 0.6987(2) 0.73165(18) 0.3784(2) 0.0111(4) Uani 1 1 d . . . . .
O4 O 0.6231(2) 0.8574(2) 0.4693(2) 0.0164(5) Uani 1 1 d . . . . .
O5 O 0.3936(3) 0.8946(3) 0.4383(3) 0.0352(8) Uani 1 1 d . . . . .
O6 O 0.7707(2) 0.66713(18) 0.6242(2) 0.0141(5) Uani 1 1 d . . . . .
O7 O 0.8416(3) 0.5122(3) 0.5844(4) 0.0444(10) Uani 1 1 d . . . . .
O8 O 0.6892(6) 0.3892(5) 0.4427(8) 0.0404(18) Uani 0.5 1 d . . P . .
O9 O 0.9760(3) 0.6957(2) 0.4710(3) 0.0192(5) Uani 1 1 d . . . . .
O10 O 0.8268(2) 1.00728(18) 0.5484(2) 0.0130(5) Uani 1 1 d . . . . .
O11 O 0.7685(2) 0.8854(2) 0.7142(2) 0.0163(5) Uani 1 1 d . . . . .
O12 O 0.8868(2) 0.88610(18) 0.3623(2) 0.0133(5) Uani 1 1 d . . . . .
C1 C 1.2287(3) 0.8043(3) 0.7414(3) 0.0111(6) Uani 1 1 d . . . . .
C2 C 1.3274(3) 0.8626(3) 0.7155(3) 0.0123(6) Uani 1 1 d . . . . .
H2 H 1.310608 0.921707 0.665248 0.015 Uiso 1 1 calc R U . . .
C3 C 1.4492(3) 0.8338(3) 0.7632(3) 0.0116(6) Uani 1 1 d . . . . .
H3 H 1.516256 0.873108 0.74535 0.014 Uiso 1 1 calc R U . . .
C4 C 0.4750(3) 0.7531(2) 0.3379(3) 0.0097(6) Uani 1 1 d . . . . .
C5 C 0.3752(3) 0.8102(3) 0.3642(4) 0.0198(8) Uani 1 1 d . . . . .
C6 C 1.2529(3) 0.7192(3) 0.8168(4) 0.0238(9) Uani 1 1 d . . . . .
H6 H 1.185563 0.681035 0.835967 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0944(3) 0.8280(2) 0.6892(3) 0.0105(6) Uani 1 1 d . . . . .
C8 C 0.6051(3) 0.7817(3) 0.3959(3) 0.0104(6) Uani 1 1 d . . . . .
C9 C 0.5221(3) 0.5904(3) 0.5676(3) 0.0144(6) Uani 1 1 d . . . . .
H9 H 0.537454 0.651968 0.614026 0.017 Uiso 1 1 calc R U . . .
C10 C 0.6222(3) 0.5365(3) 0.5394(3) 0.0117(6) Uani 1 1 d . . . . .
C11 C 0.5999(3) 0.4447(3) 0.4715(3) 0.0163(7) Uani 1 1 d . . . . .
C12 C 0.7544(3) 0.5744(3) 0.5838(3) 0.0181(7) Uani 1 1 d . . . . .
OW1 O 0.9114(4) 1.0327(4) 0.8547(5) 0.0721(15) 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'
Gd Gd -0.1653 3.9035 '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'
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
O6 Gd1 O11 77.76(9) . . ?
O6 Gd1 O10 142.74(9) . . ?
O11 Gd1 O10 67.14(8) . . ?
O6 Gd1 O4 84.97(9) . . ?
O11 Gd1 O4 75.28(9) . . ?
O10 Gd1 O4 74.67(8) . . ?
O6 Gd1 O12 139.32(8) . . ?
O11 Gd1 O12 138.48(8) . . ?
O10 Gd1 O12 71.85(8) . . ?
O4 Gd1 O12 88.22(9) . . ?
O6 Gd1 O9 82.21(9) . . ?
O11 Gd1 O9 148.20(9) . . ?
O10 Gd1 O9 134.85(9) . . ?
O4 Gd1 O9 127.39(9) . . ?
O12 Gd1 O9 70.50(9) . . ?
O6 Gd1 O2 75.95(8) . . ?
O11 Gd1 O2 74.80(9) . . ?
O10 Gd1 O2 105.24(9) . . ?
O4 Gd1 O2 147.24(9) . . ?
O12 Gd1 O2 123.44(8) . . ?
O9 Gd1 O2 76.54(9) . . ?
O6 Gd1 O3 72.80(8) . . ?
O11 Gd1 O3 120.85(8) . . ?
O10 Gd1 O3 114.71(8) . . ?
O4 Gd1 O3 52.34(8) . . ?
O12 Gd1 O3 71.41(8) . . ?
O9 Gd1 O3 75.15(9) . . ?
O2 Gd1 O3 140.05(8) . . ?
O6 Gd1 O1 126.14(8) . . ?
O11 Gd1 O1 97.21(9) . . ?
O10 Gd1 O1 72.26(8) . . ?
O4 Gd1 O1 146.35(8) . . ?
O12 Gd1 O1 75.83(8) . . ?
O9 Gd1 O1 75.12(9) . . ?
O2 Gd1 O1 51.64(8) . . ?
O3 Gd1 O1 141.40(8) . . ?
O6 Gd1 C8 75.27(9) . . ?
O11 Gd1 C8 97.22(9) . . ?
O10 Gd1 C8 96.54(9) . . ?
O4 Gd1 C8 26.39(9) . . ?
O12 Gd1 C8 81.03(9) . . ?
O9 Gd1 C8 101.28(10) . . ?
O2 Gd1 C8 151.16(9) . . ?
O3 Gd1 C8 26.16(8) . . ?
O1 Gd1 C8 156.45(9) . . ?
O6 Gd1 C7 100.04(9) . . ?
O11 Gd1 C7 89.11(9) . . ?
O10 Gd1 C7 91.77(8) . . ?
O4 Gd1 C7 162.31(9) . . ?
O12 Gd1 C7 98.44(9) . . ?
O9 Gd1 C7 70.27(10) . . ?
O2 Gd1 C7 25.95(9) . . ?
O3 Gd1 C7 145.36(8) . . ?
O1 Gd1 C7 26.25(8) . . ?
C8 Gd1 C7 171.03(9) . . ?
C7 O1 Gd1 91.76(19) . . ?
C7 O2 Gd1 94.7(2) . . ?
C8 O3 Gd1 92.42(19) . . ?
C8 O4 Gd1 95.62(19) . . ?
C12 O6 Gd1 132.2(2) . . ?
C6 C1 C2 120.3(3) . . ?
C6 C1 C7 116.8(3) . . ?
C2 C1 C7 122.9(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 120.6(3) . 4_676 ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 4_676 . ?
C3 C4 C5 119.2(3) 4_475 . ?
C3 C4 C8 121.4(3) 4_475 . ?
C5 C4 C8 119.3(3) . . ?
O5 C5 C6 117.4(3) . 4_475 ?
O5 C5 C4 122.3(3) . . ?
C6 C5 C4 120.3(3) 4_475 . ?
C5 C6 C1 120.0(3) 4_676 . ?
C5 C6 H6 120 4_676 . ?
C1 C6 H6 120 . . ?
O2 C7 O1 119.3(3) . . ?
O2 C7 C1 119.4(3) . . ?
O1 C7 C1 121.2(3) . . ?
O2 C7 Gd1 59.31(17) . . ?
O1 C7 Gd1 61.98(17) . . ?
C1 C7 Gd1 163.1(2) . . ?
O3 C8 O4 118.7(3) . . ?
O3 C8 C4 122.3(3) . . ?
O4 C8 C4 118.9(3) . . ?
O3 C8 Gd1 61.42(17) . . ?
O4 C8 Gd1 57.99(16) . . ?
C4 C8 Gd1 168.9(2) . . ?
C11 C9 C10 120.8(3) 3_666 . ?
C11 C9 H9 119.6 3_666 . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 C12 120.3(3) . . ?
C11 C10 C12 119.9(3) . . ?
O8 C11 C9 117.3(4) . 3_666 ?
O8 C11 C10 123.2(4) . . ?
C9 C11 C10 119.5(3) 3_666 . ?
O7 C12 O6 123.4(3) . . ?
O7 C12 C10 118.2(3) . . ?
O6 C12 C10 118.3(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 O6 2.368(2) . ?
Gd1 O11 2.399(3) . ?
Gd1 O10 2.406(2) . ?
Gd1 O4 2.438(2) . ?
Gd1 O12 2.444(2) . ?
Gd1 O9 2.451(3) . ?
Gd1 O2 2.480(2) . ?
Gd1 O3 2.515(2) . ?
Gd1 O1 2.539(2) . ?
Gd1 C8 2.861(3) . ?
Gd1 C7 2.874(3) . ?
O1 C7 1.272(4) . ?
O2 C7 1.262(4) . ?
O3 C8 1.262(4) . ?
O4 C8 1.278(4) . ?
O5 C5 1.370(4) . ?
O6 C12 1.278(4) . ?
O7 C12 1.244(5) . ?
O8 C11 1.310(7) . ?
C1 C6 1.388(5) . ?
C1 C2 1.400(4) . ?
C1 C7 1.494(4) . ?
C2 C3 1.379(5) . ?
C2 H2 0.95 . ?
C3 C4 1.402(4) 4_676 ?
C3 H3 0.95 . ?
C4 C5 1.402(5) . ?
C4 C8 1.484(4) . ?
C5 C6 1.385(5) 4_475 ?
C6 H6 0.95 . ?
C9 C11 1.390(5) 3_666 ?
C9 C10 1.394(5) . ?
C9 H9 0.95 . ?
C10 C11 1.408(5) . ?
C10 C12 1.508(5) . ?
