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_7713932
_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_moiety         'C48 H28 Dy2 N6 O20, 2(C3 H7 N O)'
_chemical_formula_sum            'C54 H42 Dy2 N8 O22'
_chemical_formula_weight         1479.95
_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_date             '05 January 2023'
_audit_creation_method           'SHELXL-2019/2 and enCIFer'
_audit_update_record
;
2023-06-30 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                64.886(4)
_cell_angle_beta                 84.877(3)
_cell_angle_gamma                76.325(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8846(5)
_cell_length_b                   12.5023(6)
_cell_length_c                   14.2375(6)
_cell_measurement_reflns_used    8299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.6410
_cell_measurement_theta_min      3.9600
_cell_volume                     1704.45(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15758
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.003
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.224
_exptl_absorpt_correction_T_max  0.356
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.867
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.700
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1701P)^2^+11.8409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5288
_reflns_number_total             5965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02596a2.cif
_cod_data_source_block           AW684Dsq
_cod_database_code               7713932
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.441
_shelx_res_checksum              67413
_shelx_fab_checksum              25702