Hexanuclear tin(ii) and mixed valence tin(ii,iv) oxide clusters within polyoxometalates.
Suzuki, Kosuke; Hanaya, Takumi; Sato, Rinta; Minato, Takuo; Yamaguchi, Kazuya; Mizuno, Noritaka; Chemical communications (Cambridge, England) 52 (2016) 10688–10691; doi:10.1039/c6cc05284c

data_7124876
_publ_section_title
;
 Hexanuclear tin(ii) and mixed valence tin(ii,iv) oxide clusters within
 polyoxometalates.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10688
_journal_page_last               10691
_journal_paper_doi               10.1039/c6cc05284c
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C115 N10 O77 Si2 Sn6 W18'
_chemical_formula_weight         6830.87
_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   none
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-06-20 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                82.6590(10)
_cell_angle_beta                 88.2780(10)
_cell_angle_gamma                74.2910(10)
_cell_formula_units_Z            2
_cell_length_a                   17.6999(2)
_cell_length_b                   18.7362(2)
_cell_length_c                   29.8744(4)
_cell_measurement_reflns_used    43246
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      29.614
_cell_measurement_theta_min      0.687
_cell_volume                     9458.9(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_number            51684
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.614
_diffrn_reflns_theta_min         0.687
_exptl_absorpt_coefficient_mu    11.758
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL2000 DENZO SCALEPACK'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             6072
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         4.488
_refine_diff_density_min         -2.979
_refine_diff_density_rms         0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1409
_refine_ls_number_reflns         51684
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0767
_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^)+(0.0884P)^2^+200.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35730
_reflns_number_total             51684
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05284c2.cif
_cod_data_source_block           II
_cod_database_code               7124876
_shelx_estimated_absorpt_t_min   0.386
_shelx_estimated_absorpt_t_max   0.386
_shelxl_version_number           2014/6
_shelx_res_checksum              10284
_shelx_hkl_checksum              32867