Sb@Ni12@Sb20(-/+) and Sb@Pd12@Sb20(n) Cluster Anions, Where n = +1, -1, -3, -4: Multi-Oxidation-State Clusters of Interpenetrating Platonic Solids.
Wang, Yi; Moses-DeBusk, Melanie; Stevens, Lauren; Hu, Junkai; Zavalij, Peter; Bowen, Kit; Dunlap, Brett I.; Glaser, Evan R.; Eichhorn, Bryan; Journal of the American Chemical Society 139 (2017) 619–622; doi:10.1021/jacs.6b12109

data_4125408
_publ_section_title
;
 Sb@Ni12@Sb20(-/+) and Sb@Pd12@Sb20(n) Cluster Anions, Where n = +1, -1,
 -3, -4: Multi-Oxidation-State Clusters of Interpenetrating Platonic
 Solids.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              619
_journal_page_last               622
_journal_paper_doi               10.1021/jacs.6b12109
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'Pd12 Sb21, 4(C16 H36 P), 4(C7 H8)'
_chemical_formula_sum            'C92 H176 P4 Pd12 Sb21'
_chemical_formula_weight         5239.75
_chemical_name_systematic        'Pd12Sn21 cluster'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014 & ZCIF'
_cell_angle_alpha                90
_cell_angle_beta                 117.1165(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.3446(17)
_cell_length_b                   20.8536(18)
_cell_length_c                   19.6141(18)
_cell_measurement_reflns_used    11770
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.2
_cell_volume                     7042.7(11)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        'Apex2, Saint'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009)'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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      -0.0462435
_diffrn_orient_matrix_UB_12      -0.0187119
_diffrn_orient_matrix_UB_13      0.0027774
_diffrn_orient_matrix_UB_21      -0.0337295
_diffrn_orient_matrix_UB_22      0.0133860
_diffrn_orient_matrix_UB_23      -0.0541465
_diffrn_orient_matrix_UB_31      0.0098349
_diffrn_orient_matrix_UB_32      -0.0420725
_diffrn_orient_matrix_UB_33      -0.0184722
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.567
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.513
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4822
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.544
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6380
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0236P)^2^+205.7750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1328
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4714
_reflns_number_total             6380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12109_si_003.cif
_cod_data_source_block           2887
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125407--4125408.cif.
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4125408
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.271
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              77615
_shelx_hkl_checksum              23205