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_7043146
_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 Ca Dy2 N8 O8'
_chemical_formula_sum            'C72 H48 Ca Dy2 N8 O8'
_chemical_formula_weight         1518.26
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.094(3)
_cell_angle_beta                 114.133(4)
_cell_angle_gamma                112.036(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8150(5)
_cell_length_b                   12.3837(6)
_cell_length_c                   14.0362(5)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1824
_cell_measurement_theta_min      3.0081
_cell_volume                     1641.57(16)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
  1 omega  -29.00   38.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  120.0000 67

  2 omega   48.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  178.0000  -90.0000 41

  3 omega  -22.00   23.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   30.0000 45

  4 omega  -62.00  -36.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040 -178.0000    0.0000 26

  5 omega  -45.00   49.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   38.0000   30.0000 94

  6 omega  -24.00   14.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000 -120.0000 38

  7 omega  -88.00    6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -38.0000 -150.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0622862000
_diffrn_orient_matrix_UB_12      0.0512038000
_diffrn_orient_matrix_UB_13      0.0105516000
_diffrn_orient_matrix_UB_21      0.0308621000
_diffrn_orient_matrix_UB_22      -0.0390435000
_diffrn_orient_matrix_UB_23      -0.0014596000
_diffrn_orient_matrix_UB_31      -0.0268824000
_diffrn_orient_matrix_UB_32      -0.0114024000
_diffrn_orient_matrix_UB_33      -0.0576253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71266
_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    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+0.5313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                6092
_reflns_number_total             7484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01395g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1641.58(12)
_cod_database_code               7043146
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C30(H30), C16(H16), C12(H12), C29(H29), C13(H13), C17(H17),
 C26(H26), C28(H28), C25(H25), C9(H9), C7(H7), C35(H35), C2(H2), C3(H3), C8(H8),
  C19(H19), C24(H24), C4(H4), C34(H34), C33(H33), C21(H21), C20(H20), C1A(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'