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_4331018
_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 Dy2 F36 N4 O22 P2'
_chemical_formula_weight         2306.08
_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                103.0003(12)
_cell_angle_beta                 104.4781(12)
_cell_angle_gamma                105.2316(12)
_cell_formula_units_Z            2
_cell_length_a                   12.6338(3)
_cell_length_b                   18.8107(5)
_cell_length_c                   20.4124(5)
_cell_measurement_reflns_used    9340
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.25
_cell_volume                     4307.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0359
_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            66998
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       prism
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         19219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+11.8804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                14869
_reflns_number_total             19219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301394x_si_002_4.cif
_cod_data_source_block           (3)
_cod_original_cell_volume        4307.1(3)
_cod_database_code               4331018