Doped Semimetal Clusters: Ternary, Intermetalloid Anions [Ln@Sn7Bi7]4- and [Ln@Sn4Bi9]4- (Ln = La, Ce) with Adjustable Magnetic Properties
Felicitas Lips; Małgorzata Hołyńska; Rodolphe Clérac; Uwe Linne; Inga Schellenberg; Rainer Pöttgen; Florian Weigend; Stefanie Dehnen; Journal of the American Chemical Society 134 (2012) 1181–1191; doi:10.1021/ja209226b

data_4117290
_publ_section_title
;
 Doped Semimetal Clusters: Ternary, Intermetalloid Anions [Ln@Sn7Bi7]4-
 and [Ln@Sn4Bi9]4- (Ln = La, Ce) with Adjustable Magnetic Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1181
_journal_page_last               1191
_journal_paper_doi               10.1021/ja209226b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'4(C18 H36 K N2 O6), 0.39(Sn7 Bi7), 0.61(Sn4 Bi9), 0.7(C2H8N2)'
_chemical_formula_sum            'C73.4 H145.5 Bi8.22 Ce K4 N9.4 O24 Sn5.17'
_chemical_formula_weight         4171.85
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.489(6)
_cell_length_b                   16.305(3)
_cell_length_c                   29.025(6)
_cell_measurement_reflns_used    27935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      4.56
_cell_volume                     11867(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  IPDS2t
_diffrn_measurement_method       /w
_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  0.1220
_diffrn_reflns_av_sigmaI/netI    0.1043
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            72645
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    13.781
_exptl_absorpt_correction_T_max  0.551
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-area ver. 1.54'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_description       'rhombus-like plate'
_exptl_crystal_F_000             7674
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.89
_refine_diff_density_min         -4.62
_refine_diff_density_rms         0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         20802
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2247
_reflns_number_gt                13922
_reflns_number_total             20802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209226b_si_003.cif
_cod_data_source_block           ceab
_cod_original_cell_volume        11867(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum
'C73.40 H145.50 Bi8.22 Ce K4 N9.40 O24 Sn5.17'
_cod_database_code               4117290