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_7717130
_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         1636.05
_chemical_name_systematic        TR-433-2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2jgg4m
_audit_creation_date             2024-03-04
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                92.970(3)
_cell_angle_beta                 100.359(3)
_cell_angle_gamma                116.822(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5218(5)
_cell_length_b                   13.9480(7)
_cell_length_c                   18.7575(7)
_cell_measurement_reflns_used    15299
_cell_measurement_temperature    160
_cell_measurement_theta_max      27.0530
_cell_measurement_theta_min      2.1640
_cell_volume                     3069.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      160
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  600.60    --    0.00 180.00 306.00  180
  2  \w    -90.00 -30.00   1.00  600.60    --    0.00 180.00 116.00   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      0.0503147000
_diffrn_orient_matrix_UB_12      0.0181114000
_diffrn_orient_matrix_UB_13      0.0278580000
_diffrn_orient_matrix_UB_21      0.0332315000
_diffrn_orient_matrix_UB_22      0.0170839000
_diffrn_orient_matrix_UB_23      -0.0265610000
_diffrn_orient_matrix_UB_31      0.0029328000
_diffrn_orient_matrix_UB_32      0.0519948000
_diffrn_orient_matrix_UB_33      0.0055534000
_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  0.072
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            13532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.705
_refine_diff_density_min         -1.298
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10062
_reflns_number_total             13532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01769b2.cif
_cod_data_source_block           tr-433-2
_cod_depositor_comments
'Adding full bibliography for 7717129--7717130.cif.'
_cod_original_cell_volume        3069.8(2)
_cod_database_code               7717130
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C6(H6), C16(H16), C19(H19), C1(H1), C4(H4), C3(H3),
 C37(H37), C57(H57), C21(H21), C50(H50), C24(H24), C14(H14), C44(H44), C15(H15),
  C12(H12), C40(H40), C54(H54), C47(H47), C64(H64), C11(H11), C63(H63),
 C62(H62), C60(H60), C51(H51), C30(H30), C9(H9), C53(H53), C22(H22), C10(H10),
 C23(H23), C52(H52), C34(H34), C61(H61), C27(H27), C41(H41), C42(H42), C43(H43),
  C32(H32), C31(H31), C33(H33)
;
_shelx_res_checksum              55628
_shelx_hkl_checksum              41390
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.904