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_4331015
_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            'C32 H29 F18 Gd N2 O11 P'
_chemical_formula_weight         1147.79
_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                 99.3007(51)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1997(10)
_cell_length_b                   16.2486(17)
_cell_length_c                   22.6444(24)
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.40
_cell_volume                     4429.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36001
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       needles
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.157
_refine_diff_density_min         -3.605
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1589
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+58.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2919
_refine_ls_wR_factor_ref         0.3126
_reflns_number_gt                6819
_reflns_number_total             10069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301394x_si_002_1.cif
_cod_data_source_block           (1)
_cod_database_code               4331015