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_7046926
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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                 94.047(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.0758(6)
_cell_length_b                   24.1794(10)
_cell_length_c                   21.0889(7)
_cell_measurement_reflns_used    8885
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      2.78
_cell_volume                     9702.8(6)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0749
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53009
_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_max         66.724
_diffrn_reflns_theta_min         2.322
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    24.667
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             5384
_exptl_crystal_size_max          0.120
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_exptl_crystal_size_min          0.080
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_refine_diff_density_min         -1.057
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     909
_refine_ls_number_reflns         17123
_refine_ls_number_restraints     1520
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1384
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+74.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9731
_reflns_number_total             17123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01950a2.cif
_cod_data_source_block           cu_may235_0m_a
_cod_depositor_comments
'Adding full bibliography for 7046925--7046927.cif.'
_cod_database_code               7046926
_shelx_shelxl_version_number     2014/7
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_shelx_estimated_absorpt_t_max   0.243
_shelx_res_checksum              11905