Peripheral site modification in a family of dinuclear [Dy2(hynad)2-6(NO3)0-6(sol)0-2]0/2- single-molecule magnets bearing a {Dy2(μ-OR)2}4+ diamond-shaped core and exhibiting dissimilar magnetic dynamics
Armenis, Alexandros; Alexandropoulos, Dimitris; Worrell, Anne; Cunha-Silva, Luis; Dunbar, Kim R.; Stamatatos, Theocharis; Dalton Transactions  (2023) –; doi:10.1039/D3DT02596A

data_7713933
_publ_section_title
;
 Peripheral site modification in a family of dinuclear
 [Dy2(hynad)2-6(NO3)0-6(sol)0-2]0/2- single-molecule magnets bearing a
 {Dy2(\m-OR)2}4+ diamond-shaped core and exhibiting dissimilar magnetic
 dynamics
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02596A
_journal_year                    2023
_chemical_formula_sum            'C78 H54 Dy2 N8 O22'
_chemical_formula_weight         1780.29
_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_method           SHELXL-2014/7
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.080(3)
_cell_angle_beta                 93.689(3)
_cell_angle_gamma                94.619(3)
_cell_formula_units_Z            1
_cell_length_a                   12.1938(8)
_cell_length_b                   12.3905(8)
_cell_length_c                   14.0035(9)
_cell_measurement_reflns_used    9105
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.46
_cell_volume                     2098.3(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            62031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.680
_exptl_absorpt_coefficient_mu    1.840
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.393
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0714
_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^)+(0.0909P)^2^+35.5448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6965
_reflns_number_total             7395
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02596a2.cif
_cod_data_source_block           aw1062a_0m_a_a_sq
_cod_database_code               7713933
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50561