Hysteresis enhancement on a hybrid Dy(iii) single molecule magnet/iron oxide nanoparticle system
Rosado Piquer, Lidia; Escoda-Torroella, Mariona; Ledezma Gairaud, Marisol; Carneros, Saul; Daffé, Niéli; Studniarek, Michał; Dreiser, Jan; Wernsdorfer, Wolfgang; Sañudo, E. Carolina; Inorganic Chemistry Frontiers 6 (2019) 705–; doi:10.1039/C8QI01346B

data_4349985
_publ_section_title
;
 Hysteresis enhancement on a hybrid Dy(iii) single molecule magnet/iron
 oxide nanoparticle system
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              705
_journal_paper_doi               10.1039/C8QI01346B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety
'[(C180 H266 Dy12 N8 O76.5), (C5 H14 N O), 5(C6 H16 N), 2(N O3),  3.5(H2 O), 8(C2 H3 N)]'
_chemical_formula_sum            'C231 H343 Dy12 N24 O86.75'
_chemical_formula_weight         6794.27
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-15 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.294(2)
_cell_angle_beta                 99.649(2)
_cell_angle_gamma                98.715(2)
_cell_formula_units_Z            2
_cell_length_a                   20.9834(10)
_cell_length_b                   22.3764(11)
_cell_length_c                   36.0227(16)
_cell_measurement_reflns_used    9634
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.48
_cell_volume                     15739.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            322173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.888
_diffrn_reflns_theta_min         0.964
_diffrn_source                   'Mo microsource'
_exptl_absorpt_coefficient_mu    2.884
_exptl_absorpt_correction_type   numerical-analytical
_exptl_absorpt_process_details   APEXII-SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6766
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.300
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.4157
_refine_diff_density_max         3.389
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.291
_refine_ls_extinction_coef       0.000194(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3386
_refine_ls_number_reflns         81816
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^+167.0925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                62548
_reflns_number_total             81816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi01346b2.cif
_cod_data_source_block           1071me033_0m_a
_cod_database_code               4349985
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.478
_shelx_res_checksum              62218
_shelx_hkl_checksum              34301