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_4331016
_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            'C33 H31 Cl2 F18 N2 O11 P Tb'
_chemical_formula_weight         1234.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90.6503(31)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1688(9)
_cell_length_b                   22.7303(17)
_cell_length_c                   16.4500(12)
_cell_measurement_reflns_used    6156
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.48
_cell_volume                     4549.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33489
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       needle
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.439
_refine_diff_density_min         -3.071
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+24.2624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                6877
_reflns_number_total             10372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301394x_si_002_2.cif
_cod_data_source_block           (2A)
_cod_database_code               4331016