Synthesis and structure of Tri- and octaindium compounds
Linti, Gerald; Bühler, Martina; Monakhov, Kirill Yu.; Zessin, Thomas; Dalton Transactions  (2009) 8071–8078; doi:10.1039/b908450a

data_7002350
_publ_section_title
;
 Synthesis and structure of Tri- and octaindium compounds
;
_journal_issue                   38
_journal_name_full               'Dalton Transactions'
_journal_page_first              8071
_journal_page_last               8078
_journal_paper_doi               10.1039/b908450a
_journal_year                    2009
_chemical_formula_sum            'C54 H72 In2 Li2 O6 Si3'
_chemical_formula_weight         1144.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.40(3)
_cell_angle_beta                 81.72(3)
_cell_angle_gamma                89.42(3)
_cell_formula_units_Z            2
_cell_length_a                   14.160(3)
_cell_length_b                   14.200(3)
_cell_length_c                   14.688(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      1.9
_cell_volume                     2889.5(11)
_computing_cell_refinement       STOE
_computing_data_collection       STOE
_computing_data_reduction        'STOE XRED'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       'image plate, 2 circle goniometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18260
_diffrn_reflns_theta_full        23.90
_diffrn_reflns_theta_max         23.90
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.78202
_exptl_absorpt_correction_T_min  0.68762
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '13 faces'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          .47
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .43
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                5765
_reflns_number_total             8387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908450a.txt
_cod_data_source_block           tze5abso_comp9_CCDC_728997
_cod_original_cell_volume        2889.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002350