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_1548409
_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 Gd2 N24 O4'
_chemical_formula_weight         1543.47
_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.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.150(3)
_cell_length_b                   15.225(3)
_cell_length_c                   14.969(3)
_cell_measurement_temperature    293(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'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_av_unetI/netI     0.4480
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28469
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         29.175
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_exptl_crystal_size_mid          0.17
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_refine_diff_density_min         -1.580
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.2825
_refine_ls_R_factor_gt           0.0933
_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^)]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2723
_reflns_number_total             8275
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1548407--1548410.cif.'
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