Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the impact of long-range f-f ferromagnetic interactions on suppressing quantum tunnelling of magnetization leading to slow magnetic relaxation
Zhang, Wan-Ying; Tian, Yong-Mei; Li, Hongfeng; Chen, Peng; Zhang, Yiquan; Yan, Pengfei; Sun, Wenbin; Dalton Trans.  (2017) –; doi:10.1039/C7DT01395G

data_7043148
_publ_section_title
;
 Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the
 impact of long-range f-f ferromagnetic interactions on suppressing
 quantum tunnelling of magnetization leading to slow magnetic relaxation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01395G
_journal_year                    2017
_chemical_formula_sum            'C74 H50 Cl6 Er2 Mg N8 O8'
_chemical_formula_weight         1750.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.236(4)
_cell_angle_beta                 102.557(5)
_cell_angle_gamma                105.202(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2340(6)
_cell_length_b                   11.6835(4)
_cell_length_c                   15.1607(8)
_cell_measurement_reflns_used    5707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8789
_cell_measurement_theta_min      3.0629
_cell_volume                     1701.52(16)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.943
_diffrn_reflns_theta_min         3.069
_exptl_absorpt_coefficient_mu    2.758
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         5.257
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+55.6132P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                6860
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01395g2.cif
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_cod_original_cell_volume        1701.52(15)
_cod_database_code               7043148
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_shelxl_version_number           2013-2
_shelx_res_checksum              70224