Programming magnetization dynamics in a Dy-croconic acid system
Yang, Yue; Shao, Xueying; Pan, Jian-Xu; Dong, Xiaofang; Wang, Shen; Liang, Yulu; Zhang, Yi-Quan; Wang, Yu-Xia; Cheng, Peng; Dalton Transactions  (2026) –; doi:10.1039/D6DT00588H

data_7720762
_publ_section_title
;
 Programming magnetization dynamics in a Dy-croconic acid system.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6628
_journal_page_last               6634
_journal_paper_doi               10.1039/d6dt00588h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C41 H72 Dy O10 P2, C18 H33 O P, Cl, 3(H2 O)'
_chemical_formula_sum            'C59 H111 Cl Dy O14 P3'
_chemical_formula_weight         1335.33
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-11-13 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                107.052(2)
_cell_angle_beta                 94.261(2)
_cell_angle_gamma                117.435(3)
_cell_formula_units_Z            2
_cell_length_a                   15.2125(4)
_cell_length_b                   15.5239(4)
_cell_length_c                   16.9589(5)
_cell_measurement_reflns_used    25209
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.4380
_cell_measurement_theta_min      2.8100
_cell_volume                     3293.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.944
_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     64.00 106.00   0.50    0.05    --   55.73  30.00 -90.00   84
  2  \w     64.00  90.00   0.50    0.05    --   55.73  45.00 -30.00   52
  3  \w     96.00 121.00   0.50    0.05    --   87.28  30.00   0.00   50
  4  \w     85.00 111.00   0.50    0.05    --   55.73  30.00  30.00   52
  5  \w     66.00 100.00   0.50    0.05    --   55.73  45.00 150.00   68
  6  \w     42.00  93.00   0.50    0.05    --   87.28 -95.00 -30.00  102
  7  \w     50.00  93.00   0.50    0.05    --   87.28 -95.00  30.00   86
  8  \w     38.00  93.00   0.50    0.05    --   83.67 -98.00 103.76  110
  9  \w     59.00  93.00   0.50    0.05    --   87.28 -95.00   0.00   68
 10  \w     39.00  96.00   0.50    0.05    --   87.28-112.00 -60.00  114
 11  \w     57.00  93.00   0.50    0.05    --   87.28 -95.00 -60.00   72
 12  \w     43.00  68.00   0.50    0.05    --   87.28 -95.00-150.00   50
 13  \w     20.00  61.00   0.50    0.05    --   66.80 -95.00 -60.00   82
 14  \w     44.00  69.00   0.50    0.05    --   87.28 -95.00 150.00   50
 15  \w     95.00 134.00   0.50    0.05    --   87.28 112.00  30.00   78
 16  \w     95.00 140.00   0.50    0.05    --   87.28 112.00 -30.00   90
 17  \w    107.00 140.00   0.50    0.05    --   87.28 112.00 -60.00   66
 18  \w     95.00 120.00   0.50    0.05    --   87.28 112.00-120.00   50
 19  \w     97.00 139.00   0.50    0.05    --   87.28 112.00-180.00   84
 20  \w     96.00 121.00   0.50    0.05    --   87.28 112.00 -90.00   50
 21  \w    100.00 131.00   0.50    0.05    --   87.28 112.00 120.00   62
 22  \w    -32.00  -3.00   0.50    0.05    --  -56.42  45.00 120.00   58
 23  \w    -32.00  -7.00   0.50    0.05    --  -56.42  45.00 150.00   50
 24  \w    -32.00  -4.00   0.50    0.05    --  -56.42  45.00  90.00   56
 25  \w    -29.00  -3.00   0.50    0.05    --  -56.42  45.00  30.00   52
 26  \w    -70.00 -26.00   0.50    0.05    --  -77.48 112.00 -30.00   88
 27  \w    -96.00 -28.00   0.50    0.05    --  -77.48 112.00-150.00  136
 28  \w    -97.00 -71.00   0.50    0.05    --  -82.00 112.00 -90.00   52
 29  \w    -97.00 -54.00   0.50    0.05    --  -82.00 112.00-180.00   86
 30  \w    -69.00 -25.00   0.50    0.05    --  -77.48 112.00  30.00   88
 31  \w    -94.00 -46.00   0.50    0.05    --  -82.00 103.00 -31.79   96
 32  \w    -96.00 -28.00   0.50    0.05    --  -77.48 112.00  90.00  136
 33  \w    -97.00 -69.00   0.50    0.05    --  -82.00 112.00  60.00   56
 34  \w    -97.00 -72.00   0.50    0.05    --  -82.00 112.00 120.00   50
 35  \w    -94.00 -34.00   0.50    0.05    --  -82.00 101.00 159.85  120
 36  \w   -134.00-102.00   0.50    0.05    --  -82.00 -30.00  90.00   64
 37  \w   -135.00 -92.00   0.50    0.05    --  -82.00 -45.00 150.00   86
 38  \w   -124.00 -90.00   0.50    0.05    --  -82.00 -45.00  30.00   68
 39  \w   -129.00 -87.00   0.50    0.05    --  -77.48 -45.00 -60.00   84
 40  \w   -110.00 -65.00   0.50    0.05    --  -56.42 -45.00 -60.00   90
 41  \w   -130.00 -81.00   0.50    0.05    --  -77.48 -30.00-120.00   98
 42  \w   -133.00 -81.00   0.50    0.05    --  -77.48 -30.00-180.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0559735000
_diffrn_orient_matrix_UB_12      0.0002519000
_diffrn_orient_matrix_UB_13      0.0720583000
_diffrn_orient_matrix_UB_21      -0.0658324000
_diffrn_orient_matrix_UB_22      -0.1200221000
_diffrn_orient_matrix_UB_23      -0.0401752000
_diffrn_orient_matrix_UB_31      0.0799797000
_diffrn_orient_matrix_UB_32      -0.0089393000
_diffrn_orient_matrix_UB_33      0.0529869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40438
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.696
_diffrn_reflns_theta_min         2.812
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         12738
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0662P)^2^+4.6017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11354
_reflns_number_total             12738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00588h2.cif
_cod_data_source_block           DyCA
_cod_depositor_comments
'Adding full bibliography for 7720762--7720763.cif.'
_cod_original_cell_volume        3293.17(18)
_cod_database_code               7720762
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Dy1-H2a \\sim Dy1-H2b
 with sigma of 0.02
3. Others
 1*[Sof(O14A)+Sof(H14e)+Sof(H14f)]+1*[Sof(O14B)+Sof(H14c)+Sof(H14d)]+1*
 [Sof(O13)+Sof(H13c)+Sof(H13d)]=1 with esd of 0.0001
 Sof(O14A)=Sof(H14e)=Sof(H14f)=FVAR(1)
 Sof(O14B)=Sof(H14c)=Sof(H14d)=FVAR(2)
 Sof(O13)=Sof(H13c)=Sof(H13d)=FVAR(3)
4.a Riding coordinates:
 O12(H12c,H12d), O14B(H14c,H14d)
4.b Free rotating group:
 O2(H2a,H2b), O11(H11c,H11d), O14A(H14e,H14f), O13(H13c,H13d)
4.c Rotating group:
 O3(H3a,H3b), O1(H1a,H1b)
4.d Ternary CH refined with riding coordinates:
 C42(H42), C17(H17), C48(H48), C36(H36), C54(H54), C6(H6), C18(H18), C24(H24),
 C30(H30)
4.e Secondary CH2 refined with riding coordinates:
 C43(H43a,H43b), C55(H55a,H55b), C7(H7a,H7b), C59(H59a,H59b), C47(H47a,H47b),
 C56(H56a,H56b), C19(H19a,H19b), C25(H25a,H25b), C57(H57a,H57b), C41(H41a,H41b),
  C49(H49a,H49b), C12(H12a,H12b), C29(H29a,H29b), C23(H23a,H23b), C44(H44a,
 H44b), C16(H16a,H16b), C15(H15a,H15b), C11(H11a,H11b), C46(H46a,H46b),
 C58(H58a,H58b), C8(H8a,H8b), C39(H39a,H39b), C27(H27a,H27b), C40(H40a,H40b),
 C31(H31a,H31b), C22(H22a,H22b), C28(H28a,H28b), C10(H10a,H10b), C9(H9a,H9b),
 C14(H14a,H14b), C13(H13a,H13b), C26(H26a,H26b), C20(H20a,H20b), C53(H53a,H53b),
  C52(H52a,H52b), C21(H21a,H21b), C32(H32a,H32b), C45(H45a,H45b), C50(H50a,
 H50b), C37(H37a,H37b), C34(H34a,H34b), C51(H51a,H51b), C38(H38a,H38b),
 C35(H35a,H35b), C33(H33a,H33b)
;
_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 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.621