Dy<sup>III</sup> single-molecule magnets from ligands incorporating both amine and acylhydrazine Schiff base groups: the centrosymmetric {Dy<sub>2</sub>} displaying dual magnetic relaxation behaviors.
Su, Sen-Da; Li, Jia-Xin; Xu, Fan; Wang, Chen-Xiao; Wang, Kai; Li, Yan; Zhang, Shu-Hua; Zhang, Xiu-Qing; Zhang, Yi-Quan; Liang, Fu-Pei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 15739–15749; doi:10.1039/c9dt04434e

data_7705722
_publ_section_title
;
 Dy<sup>III</sup> single-molecule magnets from ligands incorporating both
 amine and acylhydrazine Schiff base groups: the centrosymmetric
 {Dy<sub>2</sub>} displaying dual magnetic relaxation behaviors.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15739
_journal_page_last               15749
_journal_paper_doi               10.1039/c9dt04434e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H42 Dy2 N8 O12'
_chemical_formula_sum            'C36 H42 Dy2 N8 O12'
_chemical_formula_weight         1103.77
_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             2020-10-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                109.736(4)
_cell_angle_beta                 100.143(4)
_cell_angle_gamma                90.382(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4383(5)
_cell_length_b                   10.7965(6)
_cell_length_c                   11.0469(4)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.3650
_cell_measurement_theta_min      3.6350
_cell_volume                     1040.34(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -25.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   19.0000    0.0000 101

  2 omega    2.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   57.0000   60.0000 75

  3 omega   25.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -99.0000  -60.0000 36

  4 omega   70.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266 -178.0000  -90.0000 25

  5 omega  -54.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266  -19.0000  150.0000 85

  6 omega  -11.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6266   77.0000  150.0000 46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0744331000
_diffrn_orient_matrix_UB_12      0.0196303000
_diffrn_orient_matrix_UB_13      0.0239382000
_diffrn_orient_matrix_UB_21      0.0171005000
_diffrn_orient_matrix_UB_22      -0.0662893000
_diffrn_orient_matrix_UB_23      -0.0277832000
_diffrn_orient_matrix_UB_31      0.0050673000
_diffrn_orient_matrix_UB_32      0.0108139000
_diffrn_orient_matrix_UB_33      -0.0590061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6673
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.335
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3644
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0180P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3292
_reflns_number_total             3644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04434e2.cif
_cod_data_source_block           sr170522-5
_cod_depositor_comments
'Adding full bibliography for 7705722--7705724.cif.'
_cod_database_code               7705722
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C1 H1 O1 N1 Dy1'
_shelx_estimated_absorpt_t_max   0.812
_shelx_estimated_absorpt_t_min   0.530
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 C18-H6
 1.942172 with sigma of 0.02
 Dy1-H6
 2.968842 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_shelx_res_checksum              59347
_olex2_submission_special_instructions 'No special instructions were received'