From field-induced to zero-field SMMs associated with open/closed structures of bis(ZnDy) tetranuclear complexes: a combined magnetic, theoretical and optical study.
Zabala-Lekuona, Andoni; Lopez de Pariza, Xabier; Díaz-Ortega, Ismael F; Cepeda, Javier; Nojiri, Hiroyuki; Gritsan, Nina P.; Dmitriev, Alexey A.; López-Ortega, Alberto; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7971–7984; doi:10.1039/d4dt00148f

data_7715717
_publ_section_title
;
 From field-induced to zero-field SMMs associated with open/closed
 structures of bis(ZnDy) tetranuclear complexes: a combined magnetic,
 theoretical and optical study.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7971
_journal_page_last               7984
_journal_paper_doi               10.1039/d4dt00148f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C46 H64 N4 O8'
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;
2022-12-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
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_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
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_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'Bruker D8 Venture'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_theta_max         28.757
_diffrn_reflns_theta_min         2.385
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.000
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_refine_diff_density_max         0.400
_refine_diff_density_min         -0.349
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     266
_refine_ls_number_reflns         5476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.8027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4032
_reflns_number_total             5476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00148f2.cif
_cod_data_source_block           H4L
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7715717--7715720.cif.
;
_cod_database_code               7715717
_shelx_res_checksum              19790