Crystal Packing Effects on the Magnetic Slow Relaxation of Tb(III)-Nitronyl Nitroxide Radical Cyclic Dinuclear Clusters
Fabrice Pointillart; Kevin Bernot; Giordano Poneti; Roberta Sessoli; Inorganic Chemistry 51 (2012) 12218–12229; doi:10.1021/ic301394x

data_4331017
_publ_section_title
;
 Crystal Packing Effects on the Magnetic Slow Relaxation of
 Tb(III)-Nitronyl Nitroxide Radical Cyclic Dinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12218
_journal_page_last               12229
_journal_paper_doi               10.1021/ic301394x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C64 H58 F36 N4 O22 P2 Tb2'
_chemical_formula_weight         2298.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                102.9512(23)
_cell_angle_beta                 104.6762(22)
_cell_angle_gamma                105.1194(22)
_cell_formula_units_Z            2
_cell_length_a                   12.6405(8)
_cell_length_b                   18.8158(12)
_cell_length_c                   20.4054(13)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.17
_cell_volume                     4308.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            66183
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.687
_refine_diff_density_rms         0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         19387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+22.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                14163
_reflns_number_total             19387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301394x_si_002_3.cif
_cod_data_source_block           (2B)
_cod_database_code               4331017