Dramatic impact of auxiliary ligands on the two-step magnetic relaxation process in Dy<sub>4</sub>(iii) single-molecule magnets.
Zhang, Kun; Li, Gao-Peng; Zhang, Cheng; Wang, Yao-Yu; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5793–5799; doi:10.1039/c9dt01076a

data_7049592
_publ_section_title
;
 Dramatic impact of auxiliary ligands on the two-step magnetic relaxation
 process in Dy<sub>4</sub>(iii) single-molecule magnets.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5793
_journal_page_last               5799
_journal_paper_doi               10.1039/c9dt01076a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C82 H78 Dy4 N6 O20, 2(O1)'
_chemical_formula_sum            'C82 H78 Dy4 N6 O22'
_chemical_formula_weight         2149.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-03-30
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.03.18 svn.r3573 for OlexSys, GUI svn.r5716)
;
_audit_update_record
;
2019-04-02 deposited with the CCDC.    2019-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.2960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9503(6)
_cell_length_b                   26.2419(12)
_cell_length_c                   11.7165(5)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.33
_cell_volume                     3970.6(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    3.799
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.697
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8146
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+39.3285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6539
_reflns_number_total             8146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01076a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7049592--7049593.cif.'
_cod_database_code               7049592
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.680
_shelx_estimated_absorpt_t_min   0.548
_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
 H34-H37A
 2.2 with sigma of 0.02
 H1-O1
 0.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C38A) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C41A) \\sim Ueq, Uanis(C36A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O11A) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O8, N3, C29, C30, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, O10, C32, C33, C34, C35, C36, C36A, C37, C37A, C38, C38A, C39, C39A, C40,
 C40A, C41, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=
 Sof(H37A)=Sof(C41A)=Sof(C36A)=Sof(H36A)=1-FVAR(1)
 Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40)=Sof(C41)=Sof(H41)=FVAR(1)
 Sof(O11A)=1-FVAR(2)
 Sof(O11)=FVAR(2)
6.a Riding coordinates:
 O1(H1)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C29(H29), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C40A(H40A), C39A(H39A), C38A(H38A), C37A(H37A), C36A(H36A)
6.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C39,C40,C41), C40A(C39A,C38A,C37A,C41A,C36A)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C)
;
_shelx_res_checksum              26502
_olex2_submission_special_instructions 'No special instructions were received'