#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004669.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004669
loop_
_publ_author_name
'Gurnani, Chitra'
'Levason, William'
'Ratnani, Raju'
'Reid, Gillian'
'Webster, Michael'
_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 H14 Cl6 Ga2 S2'
_chemical_formula_structural     '(C10 H14 S2) (Cl3 Ga)2'
_chemical_formula_sum            'C10 H14 Cl6 Ga2 S2'
_chemical_formula_weight         550.47
_chemical_name_systematic
;
mu!2$-(1,2-bis(methylthiomethyl)benzene-S,S')bis(trichlorogallium(III))
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-02-14
_audit_creation_method           'SHELXL-97 + hand edit'
_cell_angle_alpha                90.00
_cell_angle_beta                 127.542(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.329(4)
_cell_length_b                   10.987(2)
_cell_length_c                   13.041(3)
_cell_measurement_reflns_used    12813
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1968.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω 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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11721
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.97
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.750
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5689
_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    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0547
_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/[σ²(Fo²)+(0.0308P)²+5.1095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                1516
_reflns_number_total             2281
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810005e.txt
_cod_data_source_block           08mfd002
_cod_original_cell_volume        1968.8(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004669
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.63274(4) 0.29771(5) 0.21663(5) 0.01781(18) Uani 1 1 d . . .
Cl1 Cl 0.73292(10) 0.16560(12) 0.35769(12) 0.0257(3) Uani 1 1 d . . .
Cl2 Cl 0.67769(10) 0.36449(12) 0.10418(12) 0.0239(3) Uani 1 1 d . . .
Cl3 Cl 0.48223(10) 0.24323(13) 0.09580(12) 0.0264(3) Uani 1 1 d . . .
S1 S 0.63891(10) 0.46670(12) 0.33280(12) 0.0178(3) Uani 1 1 d . . .
C1 C 0.7579(4) 0.5323(5) 0.4059(5) 0.0256(13) Uani 1 1 d . . .
H1A H 0.8074 0.4845 0.4821 0.038 Uiso 1 1 calc R . .
H1B H 0.7590 0.6163 0.4320 0.038 Uiso 1 1 calc R . .
H1C H 0.7715 0.5316 0.3432 0.038 Uiso 1 1 calc R . .
C2 C 0.5578(4) 0.5693(5) 0.1950(5) 0.0205(12) Uani 1 1 d . . .
H2A H 0.5904 0.5930 0.1567 0.025 Uiso 1 1 calc R . .
H2B H 0.4977 0.5244 0.1281 0.025 Uiso 1 1 calc R . .
C3 C 0.5301(4) 0.6831(4) 0.2303(4) 0.0155(12) Uani 1 1 d . . .
C4 C 0.5593(4) 0.7940(5) 0.2137(5) 0.0231(13) Uani 1 1 d . . .
H4 H 0.6003 0.7947 0.1883 0.028 Uiso 1 1 calc R . .
C5 C 0.5306(4) 0.9040(5) 0.2332(5) 0.0275(14) Uani 1 1 d . . .
H5 H 0.5530 0.9787 0.2233 0.033 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga1 0.0176(3) 0.0155(3) 0.0188(3) 0.0013(3) 0.0103(3) 0.0018(3)
Cl1 0.0279(8) 0.0225(8) 0.0236(7) 0.0060(6) 0.0141(6) 0.0086(6)
Cl2 0.0265(8) 0.0251(8) 0.0249(7) 0.0031(6) 0.0182(7) 0.0018(6)
Cl3 0.0194(7) 0.0305(8) 0.0246(7) -0.0047(6) 0.0109(6) -0.0034(6)
S1 0.0188(7) 0.0168(7) 0.0185(7) 0.0005(5) 0.0117(6) 0.0011(6)
C1 0.027(3) 0.026(3) 0.022(3) 0.000(2) 0.014(3) -0.005(3)
C2 0.022(3) 0.018(3) 0.019(3) 0.002(2) 0.011(2) 0.000(2)
C3 0.018(3) 0.015(3) 0.008(2) 0.002(2) 0.005(2) 0.000(2)
C4 0.016(3) 0.025(3) 0.022(3) 0.006(2) 0.008(2) 0.004(3)
C5 0.026(4) 0.015(3) 0.028(3) 0.004(2) 0.010(3) -0.003(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 Cl3 115.18(6) . . ?
Cl1 Ga1 Cl2 111.88(6) . . ?
Cl3 Ga1 Cl2 111.95(6) . . ?
Cl1 Ga1 S1 106.58(5) . . ?
Cl3 Ga1 S1 104.46(6) . . ?
Cl2 Ga1 S1 105.91(6) . . ?
C1 S1 C2 102.5(3) . . ?
C1 S1 Ga1 104.06(19) . . ?
C2 S1 Ga1 98.40(17) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 S1 113.9(3) . . ?
C3 C2 H2A 108.8 . . ?
S1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C4 C3 C3 118.5(3) . 2_655 ?
C4 C3 C2 117.8(5) . . ?
C3 C3 C2 123.6(3) 2_655 . ?
C3 C4 C5 122.1(5) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C5 C5 C4 119.4(3) 2_655 . ?
C5 C5 H5 120.3 2_655 . ?
C4 C5 H5 120.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1478(14) . ?
Ga1 Cl3 2.1530(16) . ?
Ga1 Cl2 2.1650(15) . ?
Ga1 S1 2.3573(15) . ?
S1 C1 1.812(6) . ?
S1 C2 1.843(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.508(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.386(7) . ?
C3 C3 1.416(10) 2_655 ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C5 1.371(11) 2_655 ?
C5 H5 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Ga1 S1 C1 70.01(19) . . . . ?
Cl3 Ga1 S1 C1 -167.64(18) . . . . ?
Cl2 Ga1 S1 C1 -49.28(19) . . . . ?
Cl1 Ga1 S1 C2 175.26(19) . . . . ?
Cl3 Ga1 S1 C2 -62.39(19) . . . . ?
Cl2 Ga1 S1 C2 55.97(19) . . . . ?
C1 S1 C2 C3 -83.2(4) . . . . ?
Ga1 S1 C2 C3 170.3(4) . . . . ?
S1 C2 C3 C4 116.9(4) . . . . ?
S1 C2 C3 C3 -68.0(7) . . . 2_655 ?
C3 C3 C4 C5 -0.8(8) 2_655 . . . ?
C2 C3 C4 C5 174.5(5) . . . . ?
C3 C4 C5 C5 -1.6(9) . . . 2_655 ?
