Investigation of slow magnetic relaxation in a series of 1D polymeric cyclobutane-1,1-dicarboxylates based on Ln<sup>III</sup>VIV2 units (Ln<sup>III</sup> = Tb, Dy, Ho, Er, Tm, Yb): rare examples of V<sup>IV</sup>-4f single-molecule magnets.
Bazhina, Evgeniya S.; Shmelev, Maxim A.; Gogoleva, Natalia V.; Babeshkin, Konstantin A.; Kurganskii, Ivan V.; Efimov, Nikolay N.; Fedin, Matvey V.; Kiskin, Mikhail A.; Eremenko, Igor L.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 18161–18174; doi:10.1039/d4dt01779j

data_7717287
_publ_section_title
;
 Investigation of slow magnetic relaxation in a series of 1D polymeric
 cyclobutane-1,1-dicarboxylates based on Ln<sup>III</sup>VIV2 units
 (Ln<sup>III</sup> = Tb, Dy, Ho, Er, Tm, Yb): rare examples of
 V<sup>IV</sup>-4f single-molecule magnets.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18161
_journal_page_last               18174
_journal_paper_doi               10.1039/d4dt01779j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C24 H44 Er Na O28 V2'
_chemical_formula_sum            'C24 H44 Er Na O28 V2'
_chemical_formula_weight         1072.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.589(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.088(4)
_cell_length_b                   24.681(11)
_cell_length_c                   17.098(8)
_cell_measurement_reflns_used    3243
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      31.83
_cell_measurement_theta_min      2.46
_cell_volume                     3711(3)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6910
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0635 after correction.
The Ratio of minimum to maximum transmission is 0.5868.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       block
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+18.5775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2796
_reflns_number_total             3159
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01779j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7717286--7717287.cif.'
_cod_database_code               7717287
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.600
_shelx_estimated_absorpt_t_min   0.482
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
Uanis(C9) = Uanis(C7)
Uanis(C8) = Uanis(C2)
Uanis(O8) = Uanis(O7)
Uanis(C12) = Uanis(C11)
2.a Riding coordinates:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB), O3W(H3WA,H3WB)
2.b Free rotating group:
 O4W(H4WA,H4WB)
2.c Rotating group:
 O2W(H2WA,H2WB)
2.d Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C12(H12A,H12B), C6(H6A,H6B), C5(H5A,H5B), C10(H10A,H10B),
 C11(H11A,H11B)
;
_shelx_res_checksum              96540
_shelx_hkl_checksum              49702
_olex2_submission_special_instructions 'No special instructions were received'