Tetraanionic biphenyl lanthanide complexes as single-molecule magnets.
Huang, Wenliang; Le Roy, Jennifer J.; Khan, Saeed I.; Ungur, Liviu; Murugesu, Muralee; Diaconescu, Paula L.; Inorganic chemistry 54 (2015) 2374–2382; doi:10.1021/ic5029788

data_4350712
_publ_section_title
;
 Tetraanionic biphenyl lanthanide complexes as single-molecule magnets.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2374
_journal_page_last               2382
_journal_paper_doi               10.1021/ic5029788
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C30 H54 Dy Fe I N2 O2 Si2'
_chemical_formula_weight         876.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.744(7)
_cell_angle_beta                 91.826(6)
_cell_angle_gamma                118.257(4)
_cell_formula_units_Z            2
_cell_length_a                   11.098(5)
_cell_length_b                   11.619(5)
_cell_length_c                   16.156(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1776.6(16)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_data_collection       'Bruker Apex2, 2013'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24706
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    3.459
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.165
_refine_diff_density_min         -5.222
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         10016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+11.0114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                8047
_reflns_number_total             10016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029788_si_002.cif
_cod_data_source_block           (NNTBS)DyI(THF)2
_cod_original_cell_volume        1776.6(15)
_cod_database_code               4350712