Modulating quantum tunnelling of magnetization in Dy isotopologue dimers.
Ruan, Ting-Ting; Moreno-Pineda, Eufemio; Paul, Sagar; Schulze, Michael; Schlittenhardt, Sören; Mizuno, Asato; Wernsdorfer, Wolfgang; Ruben, Mario; Dalton transactions (Cambridge, England : 2003) 53 (2024) 17281–17290; doi:10.1039/d4dt01769b

data_7717129
_publ_section_title
;
 Modulating quantum tunnelling of magnetization in Dy isotopologue dimers.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17281
_journal_page_last               17290
_journal_paper_doi               10.1039/d4dt01769b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C64 H42 Dy2 F12 N8 O10'
_chemical_formula_sum            'C64 H42 Dy2 F12 N8 O10'
_chemical_formula_weight         1636.069
_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_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jgg3l
_audit_creation_date             2022-04-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.968(3)
_cell_angle_beta                 100.310(3)
_cell_angle_gamma                116.870(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5306(5)
_cell_length_b                   13.9571(6)
_cell_length_c                   18.7997(6)
_cell_measurement_reflns_used    19776
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.0670
_cell_measurement_theta_min      1.4910
_cell_volume                     3080.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -90.00  90.00   1.00  300.60    --    0.00 180.00  84.00  180
  2  \w    -90.00 -30.00   1.00  300.60    --    0.00 180.00 266.00   60
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305582000
_diffrn_orient_matrix_UB_12      0.0180108000
_diffrn_orient_matrix_UB_13      0.0370058000
_diffrn_orient_matrix_UB_21      -0.0440316000
_diffrn_orient_matrix_UB_22      -0.0445852000
_diffrn_orient_matrix_UB_23      0.0106785000
_diffrn_orient_matrix_UB_31      0.0277282000
_diffrn_orient_matrix_UB_32      -0.0317698000
_diffrn_orient_matrix_UB_33      -0.0046452000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32820
_diffrn_reflns_point_group_measured_fraction_full 0.9966
_diffrn_reflns_point_group_measured_fraction_max 0.9966
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.13
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             1605.430
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.7095
_refine_diff_density_min         -1.1324
_refine_diff_density_rms         0.1659
_refine_ls_d_res_high            0.7800
_refine_ls_d_res_low             9.5620
_refine_ls_goodness_of_fit_ref   1.0351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    88
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0351
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0038
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.2854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                11333
_reflns_number_total             13541
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4dt01769b2.cif
_cod_data_source_block           TR-407
_cod_depositor_comments
'Adding full bibliography for 7717129--7717130.cif.'
_cod_database_code               7717129
_chemical_oxdiff_formula         'C H N O Dy'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F9) = Uanis(F14)
Uanis(F7) = Uanis(F13)
Uanis(F8) = Uanis(F00O)
3. Others
 Sof(F13)=Sof(F14)=Sof(F00O)=1-FVAR(1)
 Sof(F8)=Sof(F7)=Sof(F9)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C40(H40), C54(H54), C57(H57), C23(H23), C37(H37), C22(H22),
 C21(H21), C52(H52), C53(H53), C60(H60), C44(H44), C64(H64), C12(H12), C18(H18),
  C13(H13), C41(H41), C1(H1), C6(H6), C34(H34), C61(H61), C30(H30), C51(H51),
 C27(H27), C63(H63), C2(H2), C4(H4), C50(H50), C62(H62), C14(H14), C43(H43),
 C16(H16), C10(H10), C15(H15), C9(H9), C42(H42), C47(H47), C11(H11), C31(H31),
 C32(H32), C3(H3), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.899