A Wheel-Shaped Indium-Telluride Nanocluster [In18Te30(dach)6]6-: Its Formation and Structure
Yu-Hong Wang; Wen Luo; Jian-Bing Jiang; Guo-Qing Bian; Qin-Yu Zhu; Jie Dai; Inorganic Chemistry 51 (2012) 1219–1221; doi:10.1021/ic202490q

data_4328279
_publ_section_title
;
 A Wheel-Shaped Indium-Telluride Nanocluster [In18Te30(dach)6]6-: Its
 Formation and Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1219
_journal_page_last               1221
_journal_paper_doi               10.1021/ic202490q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C84 H198 In18 Mn2 N28 O Te30'
_chemical_formula_weight         7621.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1978(19)
_cell_length_b                   21.570(2)
_cell_length_c                   27.257(3)
_cell_measurement_reflns_used    22901
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     8935.3(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    7.249
_exptl_absorpt_correction_T_max  0.4094
_exptl_absorpt_correction_T_min  0.1596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.833
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6796
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.914
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0008P)^2^+298.5626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                6462
_reflns_number_total             8006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202490q_si_002_1.cif
_cod_data_source_block           l
_cod_original_cell_volume        8935.1(17)
_cod_original_sg_symbol_H-M      'P n n m '
_cod_database_code               4328279