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_7043145
_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_moiety         'C72 H48 Dy2 Mg N8 O8, 2(C H Cl3)'
_chemical_formula_sum            'C74 H50 Cl6 Dy2 Mg N8 O8'
_chemical_formula_weight         1741.23
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-15
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.287(7)
_cell_angle_beta                 106.541(6)
_cell_angle_gamma                90.335(6)
_cell_formula_units_Z            1
_cell_length_a                   10.2279(7)
_cell_length_b                   13.4825(10)
_cell_length_c                   14.1721(10)
_cell_measurement_reflns_used    3512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4260
_cell_measurement_theta_min      2.9553
_cell_volume                     1732.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
  1 omega   38.00   85.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6223  178.0000  -90.0000 47

  2 omega  -75.00  -49.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -60.0000 26

  3 omega  -44.00   -4.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -60.0000 40

  4 omega  -25.00   21.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -99.0000   90.0000 46

  5 omega  -79.00   -4.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -38.0000  -90.0000 75

  6 omega  -48.00    7.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723  -77.0000 -150.0000 55

  7 omega  -42.00   53.00   1.0000   55.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.8723   19.0000  120.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0176904000
_diffrn_orient_matrix_UB_12      -0.0416571000
_diffrn_orient_matrix_UB_13      -0.0512199000
_diffrn_orient_matrix_UB_21      0.0119999000
_diffrn_orient_matrix_UB_22      0.0374935000
_diffrn_orient_matrix_UB_23      -0.0219864000
_diffrn_orient_matrix_UB_31      0.0696851000
_diffrn_orient_matrix_UB_32      -0.0097562000
_diffrn_orient_matrix_UB_33      0.0089611000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15870
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                6009
_reflns_number_total             7993
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01395g2.cif
_cod_data_source_block           1
_cod_database_code               7043145
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H26 of C26, H18 of C18, H11 of C11, H34 of C34, H12 of C12, H4 of C4, H35
  of C35, H22 of C22, H3 of C3, H8 of C8, H16 of C16, H27 of C27, H29 of C29,
  H9 of C9, H31 of C31, H13 of C13, H7 of C7, H20 of C20, H17 of C17, H30 of
  C30, H36 of C36, H37 of C37, H25 of C25, H2 of C2, H21 of C21
2.a Ternary CH refined with riding coordinates:
 C37(H37)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C30(H30), C36(H36), C16(H16), C27(H27), C29(H29), C9(H9),
 C31(H31), C13(H13), C7(H7), C26(H26), C18(H18), C11(H11), C34(H34), C12(H12),
 C4(H4), C35(H35), C22(H22), C3(H3), C8(H8), C25(H25), C2(H2), C21(H21)
;