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_1548407
_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 Dy2 N24 O4'
_chemical_formula_weight         1553.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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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_cell_angle_beta                 107.69(3)
_cell_angle_gamma                90
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_cell_length_c                   14.827(3)
_cell_measurement_temperature    153(2)
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_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      153(2)
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_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
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_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         28.355
_diffrn_reflns_theta_min         1.757
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_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0230P)^2^+1.0981P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5088
_reflns_number_total             7240
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04873d2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1548407--1548410.cif.'
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