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_7720763
_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         'C82 H136 Cl2 Dy2 O16 P4, 2(C H4 O)'
_chemical_formula_sum            'C84 H144 Cl2 Dy2 O18 P4'
_chemical_formula_weight         1961.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-04
_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                90
_cell_angle_beta                 106.692(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.7159(4)
_cell_length_b                   10.76120(10)
_cell_length_c                   51.6078(8)
_cell_measurement_reflns_used    29408
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.3630
_cell_measurement_theta_min      3.5690
_cell_volume                     17935.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_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      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.949
_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     44.00 103.00   0.50    0.05    --   47.15  76.00 -65.00  118
  2  \w    111.00 177.00   0.50    0.05    --  105.91  61.00   0.00  132
  3  \w     84.00 178.00   0.50    0.05    --  105.91  76.00 -65.00  188
  4  \w    152.00 177.00   0.50    0.05    --  105.91  30.00-150.00   50
  5  \w     97.00 136.00   0.50    0.05    --  105.91  30.00-150.00   78
  6  \w     37.00  95.00   0.50    0.05    --  105.91 -77.00 -30.00  116
  7  \w     35.00  75.00   0.50    0.05    --  105.91 -61.00 -30.00   80
  8  \w     50.00 105.00   0.50    0.05    --  105.91 -76.00 168.00  110
  9  \w    -24.00  61.00   0.50    0.05    --   47.15 -76.00 168.00  170
 10  \w    -22.00  28.00   0.50    0.05    --  -47.15  19.00  90.00  100
 11  \w    -45.00  26.00   0.50    0.05    --  -47.15  76.00 -65.00  142
 12  \w    -86.00 -61.00   0.50    0.05    -- -104.50  77.00  30.00   50
 13  \w    -68.00 -43.00   0.50    0.05    -- -104.50  61.00  90.00   50
 14  \w    -81.00 -46.00   0.50    0.05    -- -104.50  76.00 -65.00   70
 15  \w    -64.00 -35.00   0.50    0.05    -- -104.50  61.00 -60.00   58
 16  \w    -62.00 -33.00   0.50    0.05    -- -104.50  61.00 -90.00   58
 17  \w    -60.00 -32.00   0.50    0.05    -- -104.50  61.00-120.00   56
 18  \w     -1.00  27.00   0.50    0.05    --  -47.15  19.00 -90.00   56
 19  \w    -62.00 -35.00   0.50    0.05    -- -104.50  61.00   0.00   54
 20  \w    -65.00 -38.00   0.50    0.05    -- -104.50  61.00 150.00   54
 21  \w    -97.00 -72.00   0.50    0.05    --  -47.15 -76.00 168.00   50
 22  \w   -173.00-145.00   0.50    0.05    -- -104.50 -76.00 168.00   56
 23  \w   -121.00 -95.00   0.50    0.05    -- -104.50 -45.00-120.00   52
 24  \w   -165.00-134.00   0.50    0.05    -- -104.50 -45.00-120.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0200115000
_diffrn_orient_matrix_UB_12      -0.0744453000
_diffrn_orient_matrix_UB_13      0.0259688000
_diffrn_orient_matrix_UB_21      -0.0362345000
_diffrn_orient_matrix_UB_22      -0.0931223000
_diffrn_orient_matrix_UB_23      -0.0075769000
_diffrn_orient_matrix_UB_31      0.0236913000
_diffrn_orient_matrix_UB_32      -0.0792476000
_diffrn_orient_matrix_UB_33      -0.0154905000
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            61447
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.709
_diffrn_reflns_theta_min         3.576
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
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    1.453
_exptl_crystal_description       needle
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.786
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         17941
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+74.9274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15208
_reflns_number_total             17941
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00588h2.cif
_cod_data_source_block           Dy2CA2n
_cod_depositor_comments
'Adding full bibliography for 7720762--7720763.cif.'
_cod_database_code               7720763
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.390
_shelx_estimated_absorpt_t_min   0.183
_reflns_odcompleteness_completeness 99.24
_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, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Dy1-H1A \\sim Dy1-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O18A \\sim C83A \\sim C83 \\sim O18: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
Uanis(C77) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C80A) \\sim Ueq, Uanis(C82A) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C79A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(O18A)=Sof(H18C)=Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=1-FVAR(1)
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(O18)=Sof(H18)=FVAR(1)
 Sof(H78A)=Sof(H78B)=Sof(C79A)=Sof(H79C)=Sof(H79D)=1-FVAR(2)
 Sof(H78C)=Sof(H78D)=Sof(C79)=Sof(H79A)=Sof(H79B)=FVAR(2)
 Fixed Sof: H81C(0.66667) H81D(0.66667) H81A(0.33333) H81B(0.33333)
 H77(0.33333) H77A(0.66667) C80(0.5) H80A(0.5) H80B(0.5) C82A(0.33333)
 H82A(0.33333) H82B(0.33333) C82(0.66667) H82C(0.66667) H82D(0.66667) C80A(0.5)
 H80C(0.5) H80D(0.5)
5.a Riding coordinates:
 C83(H83A,H83B,H83C)
5.b Free rotating group:
 O1(H1A,H1B)
5.c Rotating group:
 O7(H7A,H7B)
5.d Ternary CH refined with riding coordinates:
 C11(H11), C17(H17), C23(H23), C71(H71), C35(H35), C65(H65), C41(H41),
 C29(H29), C47(H47), C53(H53), C59(H59), C77(H77), C77(H77A)
5.e Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C73(H73A,H73B), C24(H24A,
 H24B), C36(H36A,H36B), C18(H18A,H18B), C15(H15A,H15B), C14(H14A,H14B),
 C22(H22A,H22B), C72(H72A,H72B), C21(H21A,H21B), C40(H40A,H40B), C66(H66A,H66B),
  C30(H30A,H30B), C20(H20A,H20B), C25(H25A,H25B), C19(H19A,H19B), C34(H34A,
 H34B), C74(H74A,H74B), C42(H42A,H42B), C26(H26A,H26B), C76(H76A,H76B),
 C28(H28A,H28B), C75(H75A,H75B), C37(H37A,H37B), C70(H70A,H70B), C68(H68A,H68B),
  C39(H39A,H39B), C49(H49A,H49B), C31(H31A,H31B), C27(H27A,H27B), C54(H54A,
 H54B), C38(H38A,H38B), C46(H46A,H46B), C33(H33A,H33B), C64(H64A,H64B),
 C69(H69A,H69B), C57(H57A,H57B), C48(H48A,H48B), C60(H60A,H60B), C62(H62A,H62B),
  C32(H32A,H32B), C67(H67A,H67B), C63(H63A,H63B), C58(H58A,H58B), C52(H52A,
 H52B), C61(H61A,H61B), C78(H78C,H78D), C78(H78A,H78B), C45(H45A,H45B),
 C81(H81C,H81D), C81(H81A,H81B), C43(H43A,H43B), C44(H44A,H44B), C55(H55A,H55B),
  C56(H56A,H56B), C50(H50A,H50B), C51(H51A,H51B), C80(H80A,H80B), C79(H79A,
 H79B), C82A(H82A,H82B), C82(H82C,H82D), C80A(H80C,H80D), C79A(H79C,H79D)
5.f Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C83A(H83D,H83E,H83F)
5.g Idealised tetrahedral OH refined as rotating group:
 O17(H17A), O18(H18), O18A(H18C)
;
_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 1.358
_oxdiff_exptl_absorpt_empirical_full_min 0.764