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_7004668
_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         'C14 H14 Cl6 Ga2 S2, 1.25(C H2 Cl2)'
_chemical_formula_structural     '((C14 H14 S2) (Cl3 Ga)2) (C H2 Cl2)1.25'
_chemical_formula_sum            'C15.25 H16.5 Cl8.5 Ga2 S2'
_chemical_formula_weight         704.67
_chemical_name_systematic
;
mu!2$-(1,2-bis(phenylthio)ethane-S,S')bis(trichlorogallium(III))
dichloromethane solvate
;
_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             2008-02-15
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                67.600(10)
_cell_angle_beta                 79.605(10)
_cell_angle_gamma                71.498(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2595(10)
_cell_length_b                   10.370(2)
_cell_length_c                   10.453(2)
_cell_measurement_reflns_used    13911
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     688.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14813
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6648
_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    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             347
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0595P)^2^+1.9107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                2640
_reflns_number_total             3172
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810005e.txt
_cod_data_source_block           07mfd028
_cod_original_formula_sum        'C15.25 H16.50 Cl8.50 Ga2 S2'
_cod_database_code               7004668