Endohedral anionic nine-atom Zintl clusters of the elements tin and lead with lithium counterions.
Fajman, C. E.; Dankert, D. M.; Coburger, P.; Klein, W.; Fässler, T F; Chemical science 17 (2026) 5498–5509; doi:10.1039/d5sc08011h

data_1576934
_publ_section_title
;
 Endohedral anionic nine-atom Zintl clusters of the elements tin and lead
 with lithium counterions.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              5498
_journal_page_last               5509
_journal_paper_doi               10.1039/d5sc08011h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety
'2(C12 H24 K O6), C2 H8 K N2, K, Fe0.06 Sn9, 0.5(C2 H8 N2)'
_chemical_formula_sum            'C27 H60 Fe0.06 K4 N3 O12 Sn9'
_chemical_formula_weight         1846.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-10-09 deposited with the CCDC.	2025-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.491(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4131(2)
_cell_length_b                   25.7429(7)
_cell_length_c                   20.7178(4)
_cell_measurement_reflns_used    56299
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.16
_cell_measurement_theta_min      2.37
_cell_volume                     5422.2(2)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            82581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.429
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_description       plate
_exptl_crystal_F_000             3466
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL-2014/7
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10639
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+2.8133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                8383
_reflns_number_total             10639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08011h2.cif
_cod_data_source_block           CF-915_K-Fe-Sn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1576934
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10639