Exchange coupling and single molecule magnetism in redox-active tetraoxolene-bridged dilanthanide complexes.
Zhang, Peng; Perfetti, Mauro; Kern, Michal; Hallmen, Philipp P.; Ungur, Liviu; Lenz, Samuel; Ringenberg, Mark R.; Frey, Wolfgang; Stoll, Hermann; Rauhut, Guntram; van Slageren, Joris; Chemical science 9 (2018) 1221–1230; doi:10.1039/c7sc04873d

data_1548408
_publ_section_title
;
 Exchange coupling and single molecule magnetism in redox-active
 tetraoxolene-bridged dilanthanide complexes.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1221
_journal_page_last               1230
_journal_paper_doi               10.1039/c7sc04873d
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C44 H44 B4 Cl6 N24 O4 Y2'
_chemical_formula_weight         1406.79
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-10 deposited with the CCDC.
2017-12-08 downloaded from the CCDC.
;
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
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_diffrn_measurement_device_type  'Bruker P4'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         26.414
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+3.0850P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
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_reflns_number_total             6076
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1548407--1548410.cif.'
_cod_original_cell_volume        2957.8(11)
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