Controlled Decomposition of an Indium Trihydride Adduct: Synthesis and Characterization of the First Mixed-Oxidation-State Indium Sub-halide Complex Anion, [In5Br8(quinuclidine)4]-
Marcus L. Cole; Cameron Jones; Marc Kloth; Inorganic Chemistry 44 (2005) 4909–4911; doi:10.1021/ic050415r

data_4309213
_publ_section_title
;
Controlled Decomposition of an Indium Trihydride Adduct: Synthesis and
Characterization of the First Mixed-Oxidation-State Indium Sub-halide
Complex Anion, [In5Br8(quinuclidine)4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4909
_journal_page_last               4911
_journal_paper_doi               10.1021/ic050415r
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H79 Br8 In5 N6'
_chemical_formula_weight         1881.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.359(3)
_cell_length_b                   21.359(3)
_cell_length_c                   15.206(3)
_cell_measurement_temperature    150(2)
_cell_volume                     6007.7(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1067
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79084
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    5.433
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.610
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(14)
_refine_ls_extinction_coef       0.00000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         14109
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1022P)^2^+17.2997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                11395
_reflns_number_total             14109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050415rsi20050321_110921.cif
_cod_data_source_block           compound1
_cod_database_code               4309213