Synthesis, characterisation and structures of thio-, seleno- and telluro-ether complexes of indium(III) halides
Gurnani, Chitra; Jura, Marek; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael; Dalton Transactions  (2009) 1611–1619; doi:10.1039/b816148h

data_7000596
_publ_section_title
;
 Synthesis, characterisation and structures of thio-, seleno- and
 telluro-ether complexes of indium(III) halides
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1611
_journal_page_last               1619
_journal_paper_doi               10.1039/b816148h
_journal_year                    2009
_chemical_formula_moiety         'C8 H20 Br2 In Se4 1+, Br4 In 1-'
_chemical_formula_sum            'C8 H20 Br6 In2 Se4'
_chemical_formula_weight         1141.18
_chemical_name_systematic
;
trans-dibromobis(2,5-diselenahexane)indium(III) tetrabromoindate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-07-16
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                86.925(6)
_cell_angle_beta                 86.862(10)
_cell_angle_gamma                86.979(10)
_cell_formula_units_Z            4
_cell_length_a                   7.6920(10)
_cell_length_b                   16.323(2)
_cell_length_c                   20.058(3)
_cell_measurement_reflns_used    10948
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2507.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35035
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.195
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G.M. Sheldrick, (2007). SADABS. Version 2007/2. Bruker AXS Inc.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.220
_refine_diff_density_min         -1.690
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         11355
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+61.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                8202
_reflns_number_total             11355
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b816148h.txt
_cod_data_source_block           08cg001
_cod_database_code               7000596