Alkyltin clusters: the less symmetric Keggin isomers.
Hutchison, Danielle C.; Stern, Rebecca D.; Olsen, Morgan R.; Zakharov, Lev N.; Persson, Kristin A.; Nyman, May; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9804–9813; doi:10.1039/c8dt01950a

data_7046925
_publ_section_title
;
 Alkyltin clusters: the less symmetric Keggin isomers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9804
_journal_page_last               9813
_journal_paper_doi               10.1039/c8dt01950a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C60 H151 Na O28 Sn12'
_chemical_formula_weight         2768.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-18 deposited with the CCDC.
2018-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      53.12
_cell_measurement_theta_min      3.26
_cell_volume                     9470.1(7)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34416
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_source                   'Incoatec I\mS'
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_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.150
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_exptl_crystal_size_min          0.040
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5787
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+164.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3780
_reflns_number_total             5787
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01950a2.cif
_cod_data_source_block           mayr219
_cod_depositor_comments
'Adding full bibliography for 7046925--7046927.cif.'
_cod_database_code               7046925
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.116
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_shelx_res_checksum              17468