Solvent induced structural transformation of a cerium(iii) 2,5-furandicarboxylate metal–organic framework
Das, Satarupa; Tidey, Jeremiah P.; Liu, Jie; Pickering, Katie S.; Coe, James C.; Walker, Marc; Walton, Richard I.; CrystEngComm 27 (2025) 6797–6804; doi:10.1039/D5CE00689A

data_7250878
_publ_section_title
;
 Solvent induced structural transformation of a cerium(iii)
 2,5-furandicarboxylate metal--organic framework
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              6797
_journal_page_last               6804
_journal_paper_doi               10.1039/D5CE00689A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C12 H24 Ce2 O20, C6 H2 O5, 6(H2 O)'
_chemical_formula_sum            'C18 H38 Ce2 O31'
_chemical_formula_weight         1030.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-05-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                83.7320(12)
_cell_angle_beta                 85.3678(11)
_cell_angle_gamma                84.0042(11)
_cell_formula_units_Z            2
_cell_length_a                   10.88688(14)
_cell_length_b                   10.93543(16)
_cell_length_c                   15.2453(2)
_cell_measurement_reflns_used    49409
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.5540
_cell_measurement_theta_min      2.3840
_cell_volume                     1789.85(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     16.00  64.00   0.50   10.00    --    5.57-131.00-133.00   96
  2  \w     20.00  69.00   0.50   10.00    --    5.57-137.00  50.00   98
  3  \w    -73.00   5.00   0.50   10.00    --    5.57 -19.00 -90.00  156
  4  \w    -23.00  45.00   0.50   10.00    --    5.57 -99.00  30.00  136
  5  \w    -81.00  14.00   0.50   10.00    --   -5.64 -57.00-180.00  190
  6  \w    -81.00  14.00   0.50   10.00    --   -5.64 -57.00-180.00  190
  7  \w    -84.00  12.00   0.50   10.00    --   -5.64 -37.00  60.00  192
  8  \w    -23.00  33.00   0.50   10.00    --   -5.64 -99.00-120.00  112
  9  \w    -25.00  70.00   0.50   10.00    --   -5.64  57.00  30.00  190
 10  \w    -12.00  85.00   0.50   10.00    --    5.57  37.00  60.00  194
 11  \w    -23.00  45.00   0.50   10.00    --    5.57 -99.00 -90.00  136
 12  \w    -73.00   5.00   0.50   10.00    --    5.57 -19.00  90.00  156
 13  \w    -23.00  45.00   0.50   10.00    --    5.57 -99.00 120.00  136
 14  \w    -32.00  -1.00   0.50   10.00    --   -5.64  77.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.239
_exptl_absorpt_coefficient_mu    2.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.634
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0216
_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/[\s^2^(Fo^2^)+(0.0162P)^2^+3.1176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0495
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7359
_reflns_number_total             7878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00689a2.cif
_cod_data_source_block           CeFDCA
_cod_depositor_comments
'Adding full bibliography for 7250878--7250879.cif.'
_cod_database_code               7250878
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O3-H3A = O3-H3B
 0.87 with sigma of 0.02
 O39-H39A = O39-H39B
 0.87 with sigma of 0.02
 O42-H42A = O42-H42B
 0.87 with sigma of 0.02
 O43-H43A = O43-H43B
 0.87 with sigma of 0.02
 O44-H44A = O44-H44B
 0.87 with sigma of 0.02
 O46-H46A = O46-H46B
 0.87 with sigma of 0.02
 O47-H47A = O47-H47B
 0.87 with sigma of 0.02
 O40-H = O40-HA
 0.87 with sigma of 0.02
 O45-HB = O45-HC
 0.87 with sigma of 0.02
 O49-HD = O49-HE
 0.87 with sigma of 0.02
 O50-HF = O50-HG
 0.87 with sigma of 0.02
 H3A-H3B
 1.38 with sigma of 0.04
 H39A-H39B
 1.38 with sigma of 0.04
 H42A-H42B
 1.38 with sigma of 0.04
 H43A-H43B
 1.38 with sigma of 0.04
 H44A-H44B
 1.38 with sigma of 0.04
 H46A-H46B
 1.38 with sigma of 0.04
 H47A-H47B
 1.38 with sigma of 0.04
 H-HA
 1.38 with sigma of 0.04
 HB-HC
 1.38 with sigma of 0.04
 HD-HE
 1.38 with sigma of 0.04
 HF-HG
 1.38 with sigma of 0.04
 Ce1-H3A \\sim Ce1-H3B
 with sigma of 0.02
 Ce1-H39A \\sim Ce1-H39B
 with sigma of 0.02
 Ce2-H42A \\sim Ce2-H42B
 with sigma of 0.02
 Ce2-H43A \\sim Ce2-H43B
 with sigma of 0.02
 Ce2-H44A \\sim Ce2-H44B
 with sigma of 0.02
 Ce2-H46A \\sim Ce2-H46B
 with sigma of 0.02
 Ce1-H47A \\sim Ce1-H47B
 with sigma of 0.02
 Ce1-H4A \\sim Ce1-H4B
 with sigma of 0.02
3. Others
 Fixed Sof: O2(0.5) HL(0.5) HM(0.5) O7(0.5) HN(0.5) HO(0.5)
4.a Free rotating group:
 O4(H4A,H4B), O1(HJ,HK), O2(HL,HM), O7(H41B,HN,HO)
4.b Rotating group:
 O5(H5A,H5B), O41(H41A)
4.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C30(HH), C9(H9), C31(HI), C20(H20)
;
_shelx_res_checksum              49553
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;