A plutonium-ased single-molecule magnet
N. Magnani; E. Colineau; J.-C. Griveau; C. Apostolidis; O. Walter; R. Caciuffo; Chem.Commun. 50 (2014) 8171–; doi:10.1039/C4cc03400G

data_7115314
_publ_section_title
;
 A plutonium-ased single-molecule magnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              8171
_journal_paper_doi               10.1039/C4cc03400G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C4.5 H5 B0.5 N3 Pu0.17'
_chemical_formula_weight         146.85
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   11.7036(5)
_cell_length_b                   11.7036(5)
_cell_length_c                   13.5561(8)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.508
_cell_volume                     1608.07(14)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       'combined \f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28954
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.452
_diffrn_reflns_theta_min         2.009
_diffrn_source                   'microfocus sealed I\ms tube'
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prism
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0178
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0141P)^2^+0.9820P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1269
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03400g2.cif
_cod_data_source_block           cait252
_cod_original_cell_volume        1608.07(17)
_cod_original_formula_sum        'C4.50 H5 B0.50 N3 Pu0.17'
_cod_database_code               7115314
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-2
_shelx_res_checksum              95149