Enhancing the magnetic blocking temperature and magnetic coercivity of {CrLn} single-molecule magnets via bridging ligand modification.
Langley, Stuart K.; Wielechowski, Daniel P.; Moubaraki, Boujemaa; Murray, Keith S.; Chemical communications (Cambridge, England) 52 (2016) 10976–10979; doi:10.1039/c6cc06152d

data_7125024
_publ_section_title
;
 Enhancing the magnetic blocking temperature and magnetic coercivity of
 {CrLn} single-molecule magnets via bridging ligand modification.
;
_journal_issue                   73
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10976
_journal_page_last               10979
_journal_paper_doi               10.1039/c6cc06152d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C40 H38.4 Cl4 Cr2 F8 N4 O21.2 Tb2'
_chemical_formula_weight         1629.98
_chemical_name_common
'[CrIII2TbIII2(OMe)2-x(OH)x(2-Cl-4,5-F-benz)4(mdea)2(NO3)2]?xMeOH'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-23 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                67.617(5)
_cell_angle_beta                 78.339(5)
_cell_angle_gamma                87.410(5)
_cell_formula_units_Z            1
_cell_length_a                   9.6481(6)
_cell_length_b                   11.3861(7)
_cell_length_c                   13.3598(8)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.05
_cell_volume                     1328.23(15)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0482
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18565
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    3.338
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             793
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+0.2590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                5374
_reflns_number_total             6101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc06152d2.cif
_cod_data_source_block           sl243
_cod_original_cell_volume        1328.23(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C40 H38.40 Cl4 Cr2 F8 N4 O21.20 Tb2'
_cod_database_code               7125024