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_7715797
_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         'C43 H40 B4 Cl Dy2 N25 O4, 2(C H2 Cl2)'
_chemical_formula_sum            'C45 H44 B4 Cl5 Dy2 N25 O4'
_chemical_formula_weight         1544.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                 107.819(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0640(9)
_cell_length_b                   14.9703(9)
_cell_length_c                   14.7616(9)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.22
_cell_volume                     2958.8(3)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            80706
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.826
_diffrn_reflns_theta_min         2.217
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1499 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.7329.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.731
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9875
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0360P)^2^+5.6748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7793
_reflns_number_total             9875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00175c2.cif
_cod_data_source_block           2022cesar114_0m
_cod_depositor_comments
'Adding full bibliography for 7715796--7715797.cif.'
_cod_database_code               7715797
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.850
_shelx_estimated_absorpt_t_min   0.541
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl3B-C23B \\sim Cl3A-C23A
 with sigma of 0.02
3. Others
 Fixed Sof: Cl1(0.5) N1(0.5) C4(0.5) C23B(0.75) H23A(0.75) H23B(0.75)
 Cl3B(0.75) C23A(0.25) H23C(0.25) H23D(0.25) Cl3A(0.25)
4.a Ternary CH refined with riding coordinates:
 B2(H2), B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C23B(H23A,H23B), C23A(H23C,H23D)
4.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C18(H18), C14(H14), C21(H21), C19(H19),
 C22(H22), C7(H7), C15(H15), C17(H17), C8(H8), C20(H20), C16(H16), C13(H13),
 C9(H9), C6(H6), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'