Tuning the slow magnetic relaxation with the substituents in anilate bridged bis(dysprosium) complexes.
Manna, Fabio; Oggianu, Mariangela; Galán-Mascarós, José Ramón; Pop, Flavia; Le Guennic, Boris; Mercuri, Maria Laura; Avarvari, Narcis; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8369–8381; doi:10.1039/d4dt00175c

data_7715796
_publ_section_title
;
 Tuning the slow magnetic relaxation with the substituents in anilate
 bridged bis(dysprosium) complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8369
_journal_page_last               8381
_journal_paper_doi               10.1039/d4dt00175c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C50 H46 B4 Dy2 N24 O4 S2, 4(C H2 Cl2), 1.8[H2O]'
_chemical_formula_sum            'C54 H57.6 B4 Cl8 Dy2 N24 O5.8 S2'
_chemical_formula_weight         1851.60
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-11 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5240(13)
_cell_length_b                   17.5240(13)
_cell_length_c                   23.4960(17)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.32
_cell_volume                     7215.4(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0795
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            54728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.058
_diffrn_reflns_theta_min         1.858
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1893 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.6521.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         7142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0125P)^2^+20.6032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5867
_reflns_number_total             7142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00175c2.cif
_cod_data_source_block           2022cesar113_0m
_cod_depositor_comments
'Adding full bibliography for 7715796--7715797.cif.'
_cod_original_cell_volume        7215.4(12)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C54 H57.60 B4 Cl8 Dy2 N24 O5.80 S2'
_cod_database_code               7715796
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C19(H19), C11(H11), C25(H25), C20(H20), C10(H10), C22(H22),
 C18(H18), C23(H23), C17(H17), C21(H21), C16(H16), C9(H9), C12(H12), C6(H6),
 C24(H24), C13(H13), C14(H14), C7(H7), C15(H15)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 72 electrons were 
found in a volume of 346\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
1.8[H2O] per Formula Unit 
which account for 72 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'