#------------------------------------------------------------------------------
#$Date: 2022-10-29 11:07:59 +0300 (Sat, 29 Oct 2022) $
#$Revision: 278863 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/09/7130934.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_7130934
loop_
_publ_author_name
'Zwanziger, Clara'
'do Pim, Walace D.'
'Kitos, Alexandros A.'
'Ovens, Jeffrey S.'
'Pallister, Peter J.'
'Murugesu, Muralee'
_publ_section_title
;
 A cationic fcu-lanthanide MOF enhances the uptake of iodine vapour at
 room temperature
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03299F
_journal_year                    2022
_chemical_formula_moiety         'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_sum            'C60 H57 Dy6 F8 N18 O18'
_chemical_formula_weight         2445.23
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_update_record
;
2022-05-10 deposited with the CCDC.	2022-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.5185(7)
_cell_length_b                   23.5185(7)
_cell_length_c                   23.5185(7)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      45.38
_cell_measurement_theta_min      2.45
_cell_volume                     13008.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0086
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            82373
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.393
_diffrn_reflns_theta_min         2.449
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             4620
_exptl_crystal_preparation       'Iodine and gas adsorption'
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.299
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+23.7321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2518
_reflns_number_total             2727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03299f2.cif
_cod_data_source_block           K0745
_cod_original_cell_volume        13008.5(12)
_cod_database_code               7130934
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
Dy1 Dy 0.38244(2) 0.500000 0.500000 0.00784(2) Uani 1 8 d S T P . .
F1 F 0.44630(3) 0.55370(3) 0.44630(3) 0.01159(14) Uani 1 6 d S T P . .
O3 O 0.28082(16) 0.4871(7) 0.4939(7) 0.027(3) Uani 0.125 1 d D U P A -1
H3A H 0.272503 0.448115 0.491276 0.033 Uiso 0.125 1 calc R U P A -1
C7 C 0.2368(4) 0.5141(7) 0.4930(8) 0.027(3) Uani 0.0625 1 d D U P A -1
H7A H 0.236352 0.537606 0.458549 0.033 Uiso 0.0625 1 calc R U P A -1
H7B H 0.236399 0.539869 0.525743 0.033 Uiso 0.0625 1 calc R U P A -1
C8 C 0.1922(4) 0.4844(9) 0.4940(18) 0.035(5) Uani 0.0625 1 d D U P A -1
H8A H 0.197848 0.450234 0.471545 0.052 Uiso 0.0625 1 calc R U P A -1
H8B H 0.160793 0.506065 0.478321 0.052 Uiso 0.0625 1 calc R U P A -1
H8C H 0.183506 0.473885 0.532954 0.052 Uiso 0.0625 1 calc R U P A -1
N1 N 0.35416(11) 0.500000 0.39518(10) 0.0226(3) Uani 0.25 1 d S U P A -1
C6 C 0.30473(11) 0.500000 0.36969(11) 0.0279(5) Uani 0.25 1 d S U P A -1
H6 H 0.269185 0.500000 0.387972 0.034 Uiso 0.25 1 calc R U P A -1
N2 N 0.31297(4) 0.500000 0.31297(4) 0.0283(4) Uani 0.125 1 d S U P A -1
O1 O 0.34255(9) 0.500000 0.40936(9) 0.0226(3) Uani 0.25 1 d S . P A -2
C1 C 0.23053(9) 0.500000 0.23053(9) 0.0324(13) Uani 0.125 1 d DS . P A -2
C2 C 0.2167(4) 0.5169(2) 0.2853(4) 0.0466(15) Uani 0.25 1 d D . P A -2
H2 H 0.179648 0.528946 0.294072 0.056 Uiso 0.25 1 calc R U P A -2
C3 C 0.25873(15) 0.5158(3) 0.32695(16) 0.0417(18) Uani 0.25 1 d D . P A -2
H3 H 0.249866 0.525915 0.364593 0.050 Uiso 0.25 1 calc R U P A -2
C4 C 0.31297(4) 0.500000 0.31297(4) 0.0283(4) Uani 0.125 1 d DS . P A -2
C5 C 0.35899(8) 0.500000 0.35899(8) 0.0204(6) Uani 0.125 1 d S . P A -2
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 Dy1 F1 138.99(3) . 4_566 ?
F1 Dy1 F1 65.53(3) 98_556 4_566 ?
F1 Dy1 F1 99.87(5) 98_556 99_565 ?
F1 Dy1 F1 65.53(3) 4_566 99_565 ?
O1 Dy1 F1 76.35(5) . . ?
F1 Dy1 F1 65.53(3) 98_556 . ?
F1 Dy1 F1 99.88(5) 4_566 . ?
F1 Dy1 F1 65.53(3) 99_565 . ?
F1 Dy1 O3 137.5(3) 98_556 . ?
F1 Dy1 O3 127.0(4) 4_566 . ?
F1 Dy1 O3 122.5(3) 99_565 . ?
F1 Dy1 O3 132.3(4) . . ?
F1 Dy1 N1 133.64(4) 98_556 . ?
F1 Dy1 N1 133.64(4) 4_566 . ?
F1 Dy1 N1 69.22(5) 99_565 . ?
F1 Dy1 N1 69.22(5) . . ?
O3 Dy1 N1 71.6(4) . . ?
O1 Dy1 Dy1 106.55(4) . 101_666 ?
F1 Dy1 Dy1 33.093(11) 98_556 101_666 ?
F1 Dy1 Dy1 85.84(2) 4_566 101_666 ?
F1 Dy1 Dy1 85.84(2) 99_565 101_666 ?
F1 Dy1 Dy1 33.094(11) . 101_666 ?
O3 Dy1 Dy1 142.1(4) . 101_666 ?
N1 Dy1 Dy1 100.62(4) . 101_666 ?
F1 Dy1 Dy1 33.093(11) 98_556 105_666 ?
F1 Dy1 Dy1 33.093(11) 4_566 105_666 ?
F1 Dy1 Dy1 85.84(2) 99_565 105_666 ?
F1 Dy1 Dy1 85.85(2) . 105_666 ?
O3 Dy1 Dy1 138.0(4) . 105_666 ?
N1 Dy1 Dy1 150.10(6) . 105_666 ?
Dy1 Dy1 Dy1 60.0 101_666 105_666 ?
O1 Dy1 Dy1 68.76(5) . 9 ?
F1 Dy1 Dy1 85.84(2) 98_556 9 ?
F1 Dy1 Dy1 85.84(2) 4_566 9 ?
F1 Dy1 Dy1 33.093(11) 99_565 9 ?
F1 Dy1 Dy1 33.094(11) . 9 ?
O3 Dy1 Dy1 131.1(3) . 9 ?
N1 Dy1 Dy1 60.10(6) . 9 ?
Dy1 Dy1 Dy1 60.0 101_666 9 ?
Dy1 Dy1 Dy1 90.0 105_666 9 ?
O1 Dy1 Dy1 106.55(4) . 5 ?
F1 Dy1 Dy1 85.84(2) 98_556 5 ?
F1 Dy1 Dy1 33.093(11) 4_566 5 ?
F1 Dy1 Dy1 33.093(11) 99_565 5 ?
F1 Dy1 Dy1 85.85(2) . 5 ?
O3 Dy1 Dy1 127.7(4) . 5 ?
N1 Dy1 Dy1 100.62(4) . 5 ?
Dy1 Dy1 Dy1 90.0 101_666 5 ?
Dy1 Dy1 Dy1 60.0 105_666 5 ?
Dy1 Dy1 Dy1 60.0 9 5 ?
Dy1 F1 Dy1 113.81(2) 101_666 9 ?
Dy1 F1 Dy1 113.81(2) 101_666 . ?
Dy1 F1 Dy1 113.81(2) 9 . ?
C7 O3 Dy1 141.2(12) . . ?
C7 O3 H3A 109.4 . . ?
Dy1 O3 H3A 109.4 . . ?
O3 C7 C8 114.7(15) . . ?
O3 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
O3 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
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 . . ?
C6 N1 Dy1 132.4(2) . . ?
N1 C6 N2 109.0(2) . . ?
N1 C6 H6 125.5 . . ?
N2 C6 H6 125.5 . . ?
C5 O1 Dy1 138.16(18) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.29(15) . . ?
O1 C5 C4 116.92(15) . . ?
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
Dy1 O1 2.329(2) . ?
Dy1 F1 2.3335(3) 98_556 ?
Dy1 F1 2.3335(3) 4_566 ?
Dy1 F1 2.3335(3) 99_565 ?
Dy1 F1 2.3336(3) . ?
Dy1 O3 2.414(4) . ?
Dy1 N1 2.553(2) . ?
Dy1 Dy1 3.90993(16) 101_666 ?
Dy1 Dy1 3.90993(16) 105_666 ?
Dy1 Dy1 3.90993(15) 9 ?
Dy1 Dy1 3.90993(15) 5 ?
O3 C7 1.214(12) . ?
O3 H3A 0.9400 . ?
C7 C8 1.263(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
N1 C6 1.308(3) . ?
C6 N2 1.348(3) . ?
C6 H6 0.9400 . ?
O1 C5 1.246(2) . ?
C1 C2 1.386(7) . ?
C2 C3 1.392(12) . ?
C2 H2 0.9400 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.530(3) . ?
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
Dy1 O3 C7 C8 -174(2) . . . . ?
Dy1 N1 C6 N2 180.000(0) . . . . ?
C1 C2 C3 C4 2.2(8) . . . . ?
C2 C3 C4 C5 178.9(4) . . . . ?
Dy1 O1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 O1 18.2(3) . . . . ?
