A Square Antiprism Dysprosium Single-Ion Magnet with Energy Barrier over 900 K
Bala, Sukhen; Huang, Guo-Zhang; Ruan, Ze-Yu; Wu, Si-Guo; Liu, Yang; Wang, Long-Fei; Liu, Jun-Liang; Tong, Ming-Liang; Chemical Communications  (2019) –; doi:10.1039/C9CC05135J

data_7123909
_publ_section_title
;
 A Square Antiprism Dysprosium Single-Ion Magnet with Energy Barrier over
 900 K
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05135J
_journal_year                    2019
_chemical_formula_moiety         'C64 H58 Dy N4 O4 P2, C24 H20 B'
_chemical_formula_sum            'C88 H78 B Dy N4 O4 P2'
_chemical_formula_weight         1490.79
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.428(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8027(9)
_cell_length_b                   19.3411(9)
_cell_length_c                   18.5062(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_cell_volume                     7141.9(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24156
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.03
_diffrn_source                   'I\mS microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0979 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8290. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             3068
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.162
_refine_diff_density_max         1.475
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+84.5710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                6891
_reflns_number_total             8112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc05135j2.cif
_cod_data_source_block           a
_cod_original_cell_volume        7141.9(5)
_cod_database_code               7123909
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C20(H20), C38(H38), C41(H41), C32(H32), C34(H34), C11(H11),
 C40(H40), C44(H44), C19(H19), C35(H35), C12(H12), C43(H43), C18(H18), C36(H36),
  C22(H22), C42(H42), C13(H13), C37(H37), C29(H29), C14(H14), C16(H16), C5(H5),
 C31(H31), C3(H3), C17(H17), C26(H26), C2(H2), C30(H30), C23(H23), C4(H4),
 C25(H25), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'