From T2,2@Bmmim to Alkali@T2,2@Bmmim Ivory Ball-like Clusters: Ionothermal Syntheses, Precise Doping, and Photocatalytic Properties.
Du, Cheng-Feng; Li, Jian-Rong; Zhang, Bo; Shen, Nan-Nan; Huang, Xiao-Ying; Inorganic chemistry 54 (2015) 5874–5878; doi:10.1021/acs.inorgchem.5b00652

data_4343097
_publ_section_title
;
 From T2,2@Bmmim to Alkali@T2,2@Bmmim Ivory Ball-like Clusters:
 Ionothermal Syntheses, Precise Doping, and Photocatalytic Properties.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5874
_journal_page_last               5878
_journal_paper_doi               10.1021/acs.inorgchem.5b00652
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H136 In8 N16 Se38 Sn8'
_chemical_formula_sum            'C72 H136 In8 N16 Se38 Sn8'
_chemical_formula_weight         6094.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.59310(10)
_cell_length_b                   19.59310(10)
_cell_length_c                   37.8365(8)
_cell_measurement_reflns_used    9467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3692
_cell_measurement_theta_min      3.9515
_cell_volume                     14525.0(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            21087
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.567
_diffrn_reflns_theta_min         3.955
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.787
_exptl_crystal_description       block
_exptl_crystal_F_000             11056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         8.560
_refine_diff_density_min         -2.735
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0625P)^2^+366.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6158
_reflns_number_total             7516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00652_si_001.cif
_cod_data_source_block           1-CD2-9C-Cu
_cod_depositor_comments
'Adding full bibliography for 4343097--4343099.cif.'
_cod_database_code               4343097
_shelxl_version_number           2013-2
_shelx_res_checksum              69165
_shelx_hkl_checksum              67624