Hard single-molecule magnet behavior and strong magnetic coupling in pyrazinyl radical-bridged lanthanide metallocenes
Bajaj, Neha; Mavragani, Niki; Kitos, Alexandros A.; Chartrand, Daniel; Maris, Thierry; Mansikkamäki, Akseli; Murugesu, Muralee; CHEM 10 (2024) 2484–2499; doi:10.1016/j.chempr.2024.04.006

data_1572660
_publ_section_title
;
 Hard single-molecule magnet behavior and strong magnetic coupling in
 pyrazinyl radical-bridged lanthanide metallocenes
;
_journal_name_full               CHEM
_journal_page_first              2484
_journal_page_last               2499
_journal_paper_doi               10.1016/j.chempr.2024.04.006
_journal_volume                  10
_journal_year                    2024
_chemical_formula_moiety         'C52 H80 Gd2 N2 O2, C24 H20 B'
_chemical_formula_sum            'C76 H100 B Gd2 N2 O2'
_chemical_formula_weight         1398.88
_chemical_name_systematic
;
(\m-pyrazine radical anion)-tetrakis(pentamethylcyclopentadienyl)
-bis(tetrahydrofuran)-gadoliniumium(III) tetraphenylborate unknown solvate

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 96.161(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6446(10)
_cell_length_b                   20.4132(13)
_cell_length_c                   24.9024(15)
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.23
_cell_volume                     7906.8(9)
_citation_doi                    10.1016/j.chempr.2024.04.006
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62027
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         1.293
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_description       prism
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0332P)^2^+36.2960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7257
_reflns_number_total             9185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Gd2.cif
_cod_data_source_block           Gd2
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1572660