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_7717286
_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 Dy Na O28 V2'
_chemical_formula_sum            'C24 H44 Dy Na O28 V2'
_chemical_formula_weight         1067.96
_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             2021-05-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2023-05-31 deposited with the CCDC.	2024-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.682(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.097(2)
_cell_length_b                   24.739(5)
_cell_length_c                   17.116(3)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.97
_cell_volume                     3726.2(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0257
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7547
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.055
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.590
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1208 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.8384.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       plate
_exptl_crystal_F_000             2140
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+8.2880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3336
_reflns_number_total             3639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01779j2.cif
_cod_data_source_block           2_a
_cod_depositor_comments
'Adding full bibliography for 7717286--7717287.cif.'
_cod_original_cell_volume        3726.2(14)
_cod_database_code               7717286
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 O13-H13B \\sim O13-H13A
 with sigma of 0.02
 O11-H11B \\sim O11-H11A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C11)
4.a Riding coordinates:
 O13(H3A,H3B)
4.b Secondary CH2 refined with riding coordinates:
 C12(H12C,H12D), C6(H6A,H6B), C10(H10A,H10B), C5(H5A,H5B), C4(H4A,H4B),
 C11(H11C,H11D)
;
_shelx_res_checksum              22069
_shelx_hkl_checksum              57911
_olex2_submission_special_instructions 'No special instructions were received'