Understanding a pentagonal-bipyramidal holmium(iii) complex with a record energy barrier for magnetisation reversal.
Ma, Yan; Zhai, Yuan-Qi; Ding, You-Song; Han, Tian; Zheng, Yan-Zhen; Chemical communications (Cambridge, England) 56 (2020) 3979–3982; doi:10.1039/d0cc00500b

data_7126085
_publ_section_title
;
 Understanding a pentagonal-bipyramidal holmium(iii) complex with a record
 energy barrier for magnetisation reversal.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3979
_journal_page_last               3982
_journal_paper_doi               10.1039/d0cc00500b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C70 H68 B Ho N6 O2'
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;
2019-10-31 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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;
 Flack x determined using 4298 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0340
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_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^)+(0.0245P)^2^+1.4962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.803
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_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                10270
_reflns_number_total             11108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00500b2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126084--7126087.cif.'
_cod_database_code               7126085
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.717
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