[Cp*RuPb<sub>11</sub>]<sup>3-</sup> and [Cu@Cp*RuPb<sub>11</sub>]<sup>2-</sup>: centered and non-centered transition-metal substituted zintl icosahedra.
Li, Ai-Min; Wang, Yi; Zavalij, Peter Y.; Chen, Fu; Muñoz-Castro, Alvaro; Eichhorn, Bryan W.; Chemical communications (Cambridge, England) 56 (2020) 10859–10862; doi:10.1039/d0cc03656k

data_7127025
_publ_section_title
;
 [Cp*RuPb<sub>11</sub>]<sup>3-</sup> and
 [Cu@Cp*RuPb<sub>11</sub>]<sup>2-</sup>: centered and non-centered
 transition-metal substituted zintl icosahedra.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10859
_journal_page_last               10862
_journal_paper_doi               10.1039/d0cc03656k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'2(C10 H15 Cu Pb11 Ru), 4(C12 H24 K O6), 3(C7 H8)'
_chemical_formula_sum            'C89 H150 Cu2 K4 O24 Pb22 Ru2'
_chemical_formula_weight         6647.88
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2015 & ZCIF'
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                92.8432(11)
_cell_angle_beta                 104.2737(11)
_cell_angle_gamma                102.1908(10)
_cell_formula_units_Z            1
_cell_length_a                   13.1800(9)
_cell_length_b                   13.1850(9)
_cell_length_c                   20.7259(14)
_cell_measurement_reflns_used    13347
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     3392.1(4)
_computing_cell_refinement       'Apex2, Saint'
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2015, Platon (Spek, 2015)'
_computing_structure_refinement  'ShelXL-2015 (Sheldrick, 2015c)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0760198
_diffrn_orient_matrix_UB_12      0.0004192
_diffrn_orient_matrix_UB_13      0.0016771
_diffrn_orient_matrix_UB_21      0.0071724
_diffrn_orient_matrix_UB_22      0.0274374
_diffrn_orient_matrix_UB_23      0.0498804
_diffrn_orient_matrix_UB_31      -0.0161381
_diffrn_orient_matrix_UB_32      -0.0756378
_diffrn_orient_matrix_UB_33      0.0040786
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50338
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    27.875
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'XPREP (Bruker, 2010)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2902
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.008
_refine_diff_density_max         2.470
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     854
_refine_ls_number_reflns         19178
_refine_ls_number_restraints     979
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0011P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10558
_reflns_number_total             19178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03656k2.cif
_cod_data_source_block           UM3286L
_cod_depositor_comments
'Adding full bibliography for 7127024--7127025.cif.'
_cod_database_code               7127025
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.025
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              49675