Dy(iii)-Carboxylate chain containing quasi-D5h sites exhibits enhanced energy barrier for magnetization reversal.
Zhou, Guo-Jun; Ding, You-Song; Zheng, Yan-Zhen; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3100–3104; doi:10.1039/c6dt04366f

data_7041420
_publ_section_title
;
 Dy(iii)-Carboxylate chain containing quasi-D5h sites exhibits enhanced
 energy barrier for magnetization reversal.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3100
_journal_page_last               3104
_journal_paper_doi               10.1039/c6dt04366f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '0.5(C64 H130 Dy6 O42), 2(C6 H5 N3)'
_chemical_formula_sum            'C44 H75 Dy3 N6 O21'
_chemical_formula_weight         1511.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-13 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.133(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.340(8)
_cell_length_b                   13.874(3)
_cell_length_c                   20.741(10)
_cell_measurement_reflns_used    5286
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.166
_cell_measurement_theta_min      2.462
_cell_volume                     6995(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0442
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23827
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.658
_diffrn_reflns_theta_min         1.675
_exptl_absorpt_coefficient_mu    3.234
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8080
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5432
_reflns_number_total             8080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04366f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041419--7041420.cif.'
_cod_original_cell_volume        6996(4)
_cod_database_code               7041420
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C2, C3
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.005
Uanis(C14) = Uanis(C15)
Uanis(C2) = Uanis(C3)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H2(0.5)
6.a Riding coordinates:
 O1(H1A,H1B), O2(H2), O9(H9A,H9B)
6.b Ternary CH refined with riding coordinates:
 C2(H2A), C6(H6), C10(H10), C14(H14)
6.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12C,H12A,H12B), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
6.d Aromatic/amide H refined with riding coordinates:
 N2(H2B), C18(H18), C19(H19), C20(H20), C21(H21)
;
_shelx_res_checksum              77738
_shelx_fab_checksum              75470
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'