#------------------------------------------------------------------------------
#$Date: 2026-02-18 01:14:02 +0100 (Wed 18 de Feb de 2026) $
#$Revision: 304496 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/02/7720216.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_7720216
loop_
_publ_author_name
'Burlak, Pavel V.'
'Cheplakova, Anastasia M.'
'Samsonenko, Denis G.'
'Vinogradov, Andrey V.'
'Kovalenko, Konstantin A.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Confinement of Cd(II) by 2,2'-bipyridyl: control of structural
 transformations and porosity in perfluorinated biphenyldicarboxylate
 MOFs.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2937
_journal_page_last               2947
_journal_paper_doi               10.1039/d5dt02607e
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration unk
_chemical_formula_sum            'C25 H12 Cd F8 N2 O5'
_chemical_formula_weight         684.77
_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_Hall           'P 4c -2ab'
_space_group_name_H-M_alt        'P 42 b c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0629(3)
_cell_length_b                   26.0629(3)
_cell_length_c                   7.2745(2)
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      3.11
_cell_volume                     4941.38(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13294
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_min         2.210
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_description       needle
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1541 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0258P)²+0.2200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.532
_reflns_Friedel_fraction_full    0.747
_reflns_Friedel_fraction_max     0.567
_reflns_number_gt                4549
_reflns_number_total             4859
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02607e2.cif
_cod_data_source_block           gv58_sq
_cod_original_cell_volume        4941.38(18)
_cod_database_code               7720216
_shelx_shelxl_version_number     2018/3
_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_estimated_absorpt_t_min   0.791
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Cd1 Cd 0.13035(2) 0.68495(2) 0.33464(4) 0.01443(6) Uani 1 1 d . . . . .
N11 N 0.04499(9) 0.68436(10) 0.2424(4) 0.0194(6) Uani 1 1 d . . . . .
N12 N 0.09371(9) 0.76735(9) 0.3765(3) 0.0209(6) Uani 1 1 d . . . . .
C10 C 0.02097(13) 0.64143(13) 0.1921(4) 0.0250(7) Uani 1 1 d . . . . .
H10 H 0.039393 0.609992 0.195131 0.030 Uiso 1 1 calc R U . . .
C11 C -0.02972(13) 0.64082(15) 0.1355(5) 0.0321(8) Uani 1 1 d . . . . .
H11 H -0.045885 0.609751 0.099329 0.039 Uiso 1 1 calc R U . . .
C12 C -0.05595(13) 0.68654(15) 0.1334(5) 0.0321(9) Uani 1 1 d . . . . .
H12 H -0.090915 0.687365 0.096579 0.039 Uiso 1 1 calc R U . . .
C13 C -0.03159(13) 0.73109(14) 0.1845(5) 0.0290(8) Uani 1 1 d . . . . .
H13 H -0.049555 0.762805 0.183487 0.035 Uiso 1 1 calc R U . . .
C14 C 0.01964(12) 0.72925(12) 0.2377(4) 0.0210(7) Uani 1 1 d . . . . .
C15 C 0.04857(12) 0.77576(12) 0.2945(4) 0.0219(7) Uani 1 1 d . . . . .
C16 C 0.03048(15) 0.82481(13) 0.2659(6) 0.0386(9) Uani 1 1 d . . . . .
H16 H -0.001865 0.830046 0.208631 0.046 Uiso 1 1 calc R U . . .
C17 C 0.05924(14) 0.86568(12) 0.3201(9) 0.0465(10) Uani 1 1 d . . . . .
H17 H 0.047844 0.899701 0.296958 0.056 Uiso 1 1 calc R U . . .
C18 C 0.10564(16) 0.85695(14) 0.4099(6) 0.0428(10) Uani 1 1 d . . . . .
H18 H 0.125976 0.884695 0.453062 0.051 Uiso 1 1 calc R U . . .
C19 C 0.12109(14) 0.80710(13) 0.4342(5) 0.0308(8) Uani 1 1 d . . . . .
H19 H 0.152744 0.800783 0.494902 0.037 Uiso 1 1 calc R U . . .
O11 O 0.20527(7) 0.72114(8) 0.4055(3) 0.0186(5) Uani 1 1 d . . . . .
O12 O 0.22533(7) 0.64724(8) 0.5434(3) 0.0167(4) Uani 1 1 d . . . . .
C101 C 0.23428(11) 0.69172(11) 0.4917(4) 0.0152(6) Uani 1 1 d . . . . .
C102 C 0.28664(11) 0.71365(11) 0.5383(4) 0.0151(6) Uani 1 1 d . . . . .
C103 C 0.29189(11) 0.76070(12) 0.6223(4) 0.0163(6) Uani 1 1 d . . . . .
C104 C 0.33917(11) 0.77992(11) 0.6711(4) 0.0160(6) Uani 1 1 d . . . . .
C105 C 0.38430(11) 0.75470(11) 0.6223(4) 0.0168(6) Uani 1 1 d . . . . .
C106 C 0.37868(11) 0.70841(11) 0.5335(4) 0.0186(7) Uani 1 1 d . . . . .
C107 C 0.33102(11) 0.68793(11) 0.4954(4) 0.0173(6) Uani 1 1 d . . . . .
F11 F 0.25086(6) 0.78981(7) 0.6607(3) 0.0199(4) Uani 1 1 d . . . . .
F12 F 0.34131(6) 0.82377(6) 0.7662(3) 0.0215(4) Uani 1 1 d . . . . .
F13 F 0.42010(6) 0.68255(7) 0.4739(3) 0.0249(4) Uani 1 1 d . . . . .
F14 F 0.32919(7) 0.64290(7) 0.4071(3) 0.0255(4) Uani 1 1 d . . . . .
O13 O 0.62204(8) 0.82375(8) 0.6577(3) 0.0201(5) Uani 1 1 d . . . . .
O14 O 0.59136(8) 0.87722(8) 0.8653(3) 0.0235(5) Uani 1 1 d . . . . .
C108 C 0.58611(11) 0.84306(12) 0.7512(4) 0.0175(6) Uani 1 1 d . . . . .
C109 C 0.53342(11) 0.82010(11) 0.7202(4) 0.0164(6) Uani 1 1 d . . . . .
C110 C 0.52281(11) 0.76951(11) 0.7606(4) 0.0177(6) Uani 1 1 d . . . . .
C111 C 0.47457(11) 0.74937(11) 0.7366(4) 0.0180(6) Uani 1 1 d . . . . .
C112 C 0.43509(11) 0.77753(11) 0.6591(4) 0.0167(6) Uani 1 1 d . . . . .
C113 C 0.44626(12) 0.82810(12) 0.6148(4) 0.0173(7) Uani 1 1 d . . . . .
C114 C 0.49356(11) 0.84895(11) 0.6480(4) 0.0177(6) Uani 1 1 d . . . . .
F15 F 0.55908(5) 0.73966(6) 0.8335(4) 0.0241(3) Uani 1 1 d . . . . .
F16 F 0.46601(6) 0.70099(6) 0.7928(2) 0.0257(5) Uani 1 1 d . . . . .
F17 F 0.41063(6) 0.85722(6) 0.5329(3) 0.0211(4) Uani 1 1 d . . . . .
F18 F 0.50155(7) 0.89814(6) 0.6032(3) 0.0243(4) 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 0.0000 0.0000 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
N11 Cd1 N12 69.96(9) . . ?
N11 Cd1 O12 85.63(8) . 8_454 ?
N11 Cd1 O13 101.44(8) . 5_465 ?
N11 Cd1 O13 108.50(8) . 3_654 ?
N11 Cd1 O14 86.72(8) . 3_654 ?
N11 Cd1 C108 99.92(9) . 3_654 ?
N12 Cd1 O12 77.91(8) . 8_454 ?
N12 Cd1 O13 85.56(8) . 5_465 ?
N12 Cd1 O13 152.57(8) . 3_654 ?
N12 Cd1 O14 148.81(8) . 3_654 ?
N12 Cd1 C108 169.68(8) . 3_654 ?
O11 Cd1 N11 155.27(8) . . ?
O11 Cd1 N12 86.55(8) . . ?
O11 Cd1 O12 81.86(7) . 8_454 ?
O11 Cd1 O13 83.75(7) . 5_465 ?
O11 Cd1 O13 88.66(7) . 3_654 ?
O11 Cd1 O14 117.99(7) . 3_654 ?
O11 Cd1 C108 103.17(8) . 3_654 ?
O12 Cd1 O14 121.92(7) 8_454 3_654 ?
O12 Cd1 C108 99.80(8) 8_454 3_654 ?
O13 Cd1 O12 74.68(7) 3_654 8_454 ?
O13 Cd1 O12 158.64(7) 5_465 8_454 ?
O13 Cd1 O13 120.73(6) 5_465 3_654 ?
O13 Cd1 O14 53.94(7) 3_654 3_654 ?
O13 Cd1 O14 78.91(7) 5_465 3_654 ?
O13 Cd1 C108 98.79(8) 5_465 3_654 ?
O13 Cd1 C108 27.47(9) 3_654 3_654 ?
O14 Cd1 C108 26.59(8) 3_654 3_654 ?
C10 N11 Cd1 122.3(2) . . ?
C10 N11 C14 119.5(3) . . ?
C14 N11 Cd1 118.2(2) . . ?
C15 N12 Cd1 116.48(19) . . ?
C19 N12 Cd1 122.1(2) . . ?
C19 N12 C15 119.1(3) . . ?
N11 C10 H10 118.7 . . ?
N11 C10 C11 122.7(3) . . ?
C11 C10 H10 118.7 . . ?
C10 C11 H11 121.0 . . ?
C12 C11 C10 117.9(3) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
N11 C14 C13 120.6(3) . . ?
N11 C14 C15 117.0(3) . . ?
C13 C14 C15 122.4(3) . . ?
N12 C15 C14 115.9(3) . . ?
N12 C15 C16 121.4(3) . . ?
C16 C15 C14 122.7(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 121.0 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18 121.0 . . ?
N12 C19 C18 122.8(4) . . ?
N12 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C101 O11 Cd1 112.80(19) . . ?
C101 O12 Cd1 121.33(18) . 8_455 ?
O11 C101 C102 115.2(3) . . ?
O12 C101 O11 127.8(3) . . ?
O12 C101 C102 116.9(3) . . ?
C103 C102 C101 121.6(3) . . ?
C107 C102 C101 121.5(3) . . ?
C107 C102 C103 116.9(3) . . ?
C102 C103 C104 121.8(3) . . ?
F11 C103 C102 121.2(3) . . ?
F11 C103 C104 117.0(3) . . ?
C103 C104 C105 121.2(3) . . ?
F12 C104 C103 118.8(3) . . ?
F12 C104 C105 120.0(3) . . ?
C104 C105 C112 121.4(3) . . ?
C106 C105 C104 116.3(3) . . ?
C106 C105 C112 122.3(3) . . ?
C105 C106 C107 121.9(3) . . ?
F13 C106 C105 120.4(3) . . ?
F13 C106 C107 117.7(3) . . ?
C102 C107 C106 121.6(3) . . ?
F14 C107 C102 120.5(3) . . ?
F14 C107 C106 117.9(3) . . ?
Cd1 O13 Cd1 121.08(8) 5_565 4_565 ?
C108 O13 Cd1 91.10(18) . 4_565 ?
C108 O13 Cd1 129.80(19) . 5_565 ?
C108 O14 Cd1 89.48(18) . 4_565 ?
O13 C108 Cd1 61.44(15) . 4_565 ?
O13 C108 C109 115.8(3) . . ?
O14 C108 Cd1 63.92(16) . 4_565 ?
O14 C108 O13 124.9(3) . . ?
O14 C108 C109 119.3(3) . . ?
C109 C108 Cd1 170.7(2) . 4_565 ?
C110 C109 C108 121.8(3) . . ?
C110 C109 C114 116.7(3) . . ?
C114 C109 C108 121.5(3) . . ?
C111 C110 C109 121.5(3) . . ?
F15 C110 C109 120.0(3) . . ?
F15 C110 C111 118.4(3) . . ?
C110 C111 C112 122.0(3) . . ?
F16 C111 C110 118.1(3) . . ?
F16 C111 C112 119.9(3) . . ?
C111 C112 C105 121.8(3) . . ?
C111 C112 C113 116.3(3) . . ?
C113 C112 C105 121.9(3) . . ?
C114 C113 C112 121.7(3) . . ?
F17 C113 C112 119.8(3) . . ?
F17 C113 C114 118.6(3) . . ?
C113 C114 C109 121.8(3) . . ?
F18 C114 C109 119.7(3) . . ?
F18 C114 C113 118.5(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
Cd1 N11 2.324(2) . yes
Cd1 N12 2.370(2) . yes
Cd1 O11 2.2291(19) . yes
Cd1 O12 2.406(2) 8_454 yes
Cd1 O13 2.371(2) 5_465 yes
Cd1 O13 2.403(2) 3_654 yes
Cd1 O14 2.457(2) 3_654 yes
Cd1 C108 2.736(3) 3_654 ?
N11 C10 1.333(4) . ?
N11 C14 1.344(4) . ?
N12 C15 1.337(4) . ?
N12 C19 1.326(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(4) . ?
C14 C15 1.486(4) . ?
C15 C16 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
O11 C101 1.246(3) . ?
O12 C101 1.241(3) . ?
C101 C102 1.518(4) . ?
C102 C103 1.377(4) . ?
C102 C107 1.373(4) . ?
C103 C104 1.377(4) . ?
C103 F11 1.340(3) . ?
C104 C105 1.393(4) . ?
C104 F12 1.337(3) . ?
C105 C106 1.377(4) . ?
C105 C112 1.476(4) . ?
C106 C107 1.380(4) . ?
C106 F13 1.344(3) . ?
C107 F14 1.339(3) . ?
O13 C108 1.262(4) . ?
O14 C108 1.225(4) . ?
C108 C109 1.515(4) . ?
C109 C110 1.379(4) . ?
C109 C114 1.386(4) . ?
C110 C111 1.374(4) . ?
C110 F15 1.334(3) . ?
C111 C112 1.384(4) . ?
C111 F16 1.344(3) . ?
C112 C113 1.388(4) . ?
C113 C114 1.369(4) . ?
C113 F17 1.339(3) . ?
C114 F18 1.339(3) . ?
