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_4350715
_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            'C92 H158 Dy2 Fe2 K2 N4 O15 Si4'
_chemical_formula_weight         2187.48
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.237(6)
_cell_length_b                   22.611(8)
_cell_length_c                   34.538(13)
_cell_measurement_temperature    100(2)
_cell_volume                     13461(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            79111
_diffrn_reflns_theta_full        30.75
_diffrn_reflns_theta_max         30.75
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6618
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4544
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         20024
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                16819
_reflns_number_total             20024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5029788_si_002.cif
_cod_data_source_block           Dy2-biph-crown2
_cod_original_cell_volume        13461(9)
_cod_original_sg_symbol_H-M      'C2 2 21'
_cod_database_code               4350715