Synthesis, characterisation and structures of thio-, seleno- and telluro-ether complexes of gallium(iii)
Gurnani, Chitra; Levason, William; Ratnani, Raju; Reid, Gillian; Webster, Michael; Dalton Transactions  (2008) 6274–6282; doi:10.1039/b810005e

data_7004671
_publ_section_title
;
 Synthesis, characterisation and structures of thio-, seleno- and
 telluro-ether complexes of gallium(iii)
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6274
_journal_page_last               6282
_journal_paper_doi               10.1039/b810005e
_journal_year                    2008
_chemical_formula_moiety         'C10 H22 Cl6 Ga2 Se2'
_chemical_formula_structural     '(C10 H22 Se2) (Ga Cl3)2'
_chemical_formula_sum            'C10 H22 Cl6 Ga2 Se2'
_chemical_formula_weight         652.34
_chemical_name_systematic
;
(\m~2~-5,8-diselenadodecane-Se,Se')bis(trichlorogallium(III))
;
_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             2008-04-28
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                85.58(2)
_cell_angle_beta                 84.83(2)
_cell_angle_gamma                65.54(2)
_cell_formula_units_Z            1
_cell_length_a                   6.287(2)
_cell_length_b                   7.220(3)
_cell_length_c                   13.008(5)
_cell_measurement_reflns_used    16479
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     534.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12089
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5328
_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    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             314
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.4407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                1736
_reflns_number_total             2454
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810005e.txt
_cod_data_source_block           08mj24
_cod_original_cell_volume        534.7(3)
_cod_database_code               7004671