data_2006279
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  881
_journal_page_last  883
_publ_section_title
;
Bis(\h^6^-toluene)thallium(I)
7,8,9,10,11,12-Hexabromo-closo-1-carbadodecaborate: a Halocarborane-Bridged
Dimer with Heavy Metal--Arene Interactions
;
loop_
_publ_author_name
 'Mathur, Rajeev S.'
 'Drovetskaya, Tatiana'
 'Reed*, Christopher A.'
_chemical_formula_moiety  'C H6 B11 Br6 Tl, 2(C7H8)'
_chemical_formula_sum  'C15 H22 B11 Br6 Tl'
_chemical_formula_iupac  '[Tl (C7 H8)2](C H6 B11 Br6)'
_chemical_formula_weight  1005.07
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.186(2)
_cell_length_b  22.603(6)
_cell_length_c  13.685(3)
_cell_angle_alpha  90
_cell_angle_beta  101.600(10)
_cell_angle_gamma  90
_cell_volume  2783.4(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  143(2)
_exptl_crystal_density_diffrn  2.398
_refine_ls_R_factor_obs   .0439
_refine_ls_wR_factor_obs   .0820
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Tl1  .15644(8)  .02060(3)  .18973(4)  .0214(2) Uani d U 1 . Tl
 Br7  .1494(2)  .06284(6)  -.05120(10)  .0156(4) Uani d U 1 . Br
 Br8  .3864(2)  .20571(6)  -.01688(11)  .0223(4) Uani d U 1 . Br
 Br9  .1579(2)  .32956(6)  .06758(10)  .0207(4) Uani d U 1 . Br
 Br10  -.2154(2)  .26230(7)  .09936(11)  .0246(4) Uani d U 1 . Br
 Br11  -.2145(2)  .09741(6)  .02576(11)  .0218(4) Uani d U 1 . Br
 Br12  .1392(2)  .17005(6)  .16720(9)  .0187(4) Uani d U 1 . Br
 C1  -.0826(16)  .2262(5)  -.1997(10)  .012(2) Uani d U 1 . C
 H1  -.1286(16)  .2385(5)  -.2792(10)  .014 Uiso calc R 1 . H
 C2  -.047(2)  .1410(6)  .3709(11)  .039(4) Uani d U 1 . C
 H7  .042(3) .1638(8)  .400(7) .059 Uiso calc R 1 . H
 H8  -.122(8) .1459(8)  .412(6) .059 Uiso calc R 1 . H
 H9  -.087(10) .1552(13)  .3032(14)  .059 Uiso calc R 1 . H
 C3  -.0069(19)  .0768(7)  .3670(10)  .027(2) Uani d U 1 . C
 C4  -.1059(18)  .0378(6)  .3163(10)  .025(2) Uani d U 1 . C
 H10  -.1966(18)  .0513(6)  .2763(10)  .030 Uiso calc R 1 . H
 C5  -.0728(19)  -.0223(7)  .3235(10)  .027(2) Uani d U 1 . C
 H11  -.1419(19)  -.0496(7)  .2871(10)  .033 Uiso calc R 1 . H
 C6  .0531(19)  -.0433(7)  .3801(10)  .029(3) Uani d U 1 . C
 H12  .0706(19)  -.0846(7)  .3867(10)  .035 Uiso calc R 1 . H
 C7  .156(2)  -.0037(7)  .4280(10)  .032(2) Uani d U 1 . C
 H13  .247(2) -.0177(7)  .4660(10)  .038 Uiso calc R 1 . H
 C8  .1285(19)  .0555(7)  .4221(10)  .029(2) Uani d U 1 . C
 H14  .2013(19)  .0825(7)  .4553(10)  .034 Uiso calc R 1 . H
 C9  .5389(19)  -.1023(6)  .2303(12)  .037(4) Uani d U 1 . C
 H15  .590(9) -.1098(7)  .175(5) .055 Uiso calc R 1 . H
 H16  .442(2) -.1224(7)  .217(7) .055 Uiso calc R 1 . H
 H17  .599(9) -.1174(10)  .293(3) .055 Uiso calc R 1 . H
 C10  .5164(19)  -.0386(6)  .2395(11)  .026(3) Uani d U 1 . C
 C11  .5085(17)  -.0029(6)  .1537(10)  .020(2) Uani d U 1 . C
 H18  .5182(17)  -.0208(6)  .0925(10)  .023 Uiso calc R 1 . H
 C12  .4867(17)  .0582(6)  .1570(11)  .023(2) Uani d U 1 . C
 H19  .4727(17)  .0810(6)  .0975(11)  .027 Uiso calc R 1 . H
 C13  .4857(17)  .0843(6)  .2449(11)  .026(2) Uani d U 1 . C
 H20  .4799(17)  .1262(6)  .2487(11)  .031 Uiso calc R 1 . H
 C14  .4930(18)  .0509(7)  .3291(11)  .029(2) Uani d U 1 . C
 H21  .4882(18)  .0698(7)  .3904(11)  .035 Uiso calc R 1 . H
 C15  .5075(17)  -.0110(7)  .3265(11)  .026(3) Uani d U 1 . C
 H22  .5111(17)  -.0335(7)  .3855(11)  .031 Uiso calc R 1 . H
 B2  -.099(2)  .1539(7)  -.1630(11)  .012(2) Uani d U 1 . B
 H2  -.155(2) .1177(7)  -.2128(11)  .015 Uiso calc R 1 . H
 B3  .076(2)  .1841(6)  -.1779(11)  .011(2) Uani d U 1 . B
 H3  .135(2) .1679(6)  -.2368(11)  .014 Uiso calc R 1 . H
 B4  .076(2)  .2600(7)  -.1426(11)  .013(2) Uani d U 1 . B
 H4  .137(2) .2939(7)  -.1785(11)  .015 Uiso calc R 1 . H
 B5  -.099(2)  .2767(7)  -.1067(11)  .016(2) Uani d U 1 . B
 H5  -.153(2) .3210(7)  -.1195(11)  .019 Uiso calc R 1 . H
 B6  -.207(2)  .2120(7)  -.1213(11)  .016(2) Uani d U 1 . B
 H6  -.331(2) .2140(7)  -.1442(11)  .019 Uiso calc R 1 . H
 B7  .060(2)  .1410(7)  -.0718(11)  .011(2) Uani d U 1 . B
 B8  .1743(19)  .2069(7)  -.0602(11)  .013(2) Uani d U 1 . B
 B9  .061(2)  .2663(7)  -.0171(11)  .015(2) Uani d U 1 . B
 B10  -.110(2)  .2340(7)  -.0008(11)  .015(2) Uani d U 1 . B
 B11  -.111(2)  .1577(7)  -.0358(11)  .012(2) Uani d U 1 . B
 B12  .057(2)  .1917(7)  .0298(11)  .0115(15) Uani d U 1 . B
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
 Tl1  .0199(4)  .0238(3)  .0212(3)  -.0033(4)  .0056(3)  .0020(3)
 Br7  .0173(9)  .0124(7)  .0163(7)  .0030(8)  .0013(7)  .0003(6)
 Br8  .0093(9)  .0233(8)  .0332(9)  -.0004(9)  .0015(8)  .0034(8)
 Br9  .0209(10)  .0143(7)  .0240(8)  -.0052(8)  -.0021(8)  -.0033(7)
 Br10  .0238(10)  .0264(8)  .0270(9)  .0006(9)  .0130(8)  -.0072(8)
 Br11  .0179(9)  .0196(8)  .0292(9)  -.0080(9)  .0077(8)  .0021(7)
 Br12  .0245(10)  .0173(7)  .0111(8)  -.0033(9)  -.0043(7)  .0001(6)
 C1  .008(6)  .006(5)  .021(4)  .000(5)  .005(4)  -.003(3)
 C2  .049(9)  .032(5)  .048(8)  .004(6)  .037(7)  .005(6)
 C3  .033(5)  .027(4)  .024(5)  .004(4)  .014(4)  .002(4)
 C4  .024(4)  .035(5)  .017(6)  .004(4)  .008(3)  .010(5)
 C5  .031(5)  .031(5)  .025(6)  -.005(5)  .016(4)  -.004(5)
 C6  .041(6)  .025(4)  .028(6)  .008(4)  .021(5)  .008(4)
 C7  .032(4)  .040(4)  .023(3)  .008(4)  .006(3)  .012(4)
 C8  .032(5)  .036(5)  .019(4)  -.006(5)  .007(3)  .002(4)
 C9  .025(8)  .025(5)  .066(10)  -.001(6)  .023(9)  .003(5)
 C10  .025(7)  .028(5)  .028(6)  .011(8)  .010(8)  .005(4)
 C11  .012(4)  .024(4)  .020(3)  -.006(4)  -.002(3)  -.004(3)
 C12  .012(4)  .026(5)  .028(4)  -.004(4)  .000(3)  .004(5)
 C13  .014(4)  .023(5)  .038(5)  -.005(4)  .000(3)  -.009(4)
 C14  .018(3)  .041(5)  .024(4)  .005(4)  -.003(3)  -.012(4)
 C15  .019(5)  .035(4)  .023(4)  .002(5)  .006(4)  .003(4)
 B2  .013(6)  .010(4)  .011(4)  -.002(4)  -.002(4)  -.002(3)
 B3  .014(5)  .007(5)  .014(4)  .003(5)  .005(3)  .001(3)
 B4  .014(5)  .007(5)  .017(4)  -.001(4)  .003(4)  .000(3)
 B5  .021(6)  .012(4)  .015(5)  .008(4)  .002(3)  -.005(3)
 B6  .011(4)  .025(6)  .013(4)  .003(4)  .003(4)  .002(4)
 B7  .013(4)  .010(3)  .010(4)  -.001(3)  .002(4)  -.003(3)
 B8  .009(3)  .012(4)  .018(4)  .001(3)  .003(3)  .003(4)
 B9  .017(4)  .010(4)  .018(4)  -.003(3)  .006(3)  -.003(3)
 B10  .012(4)  .013(4)  .020(4)  .000(3)  .004(3)  -.005(3)
 B11  .011(4)  .014(4)  .010(4)  -.005(3)  .000(3)  -.005(3)
 B12  .011(4)  .013(3)  .009(4)  -.002(3)  -.001(3)  -.003(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Tl1 C3 . 3.35(2) yes
 Tl1 C4 . 3.26(2) yes
 Tl1 C5 . 3.21(2) yes
 Tl1 C6 . 3.281(14) yes
 Tl1 C7 . 3.308(14) yes
 Tl1 C8 . 3.336(14) yes
 Tl1 C10 . 3.50(2) yes
 Tl1 C11 . 3.41(2) yes
 Tl1 C12 . 3.27(2) yes
 Tl1 C13 . 3.297(15) yes
 Tl1 C14 . 3.361(14) yes
 Tl1 C15 . 3.462(15) yes
 Tl1 Br12 . 3.393(2) yes
 Tl1 Br7 . 3.421(2) yes
 TL1 Br7 3 3.592(2) yes
 Br7 B7 . 1.95(2) ?
 Br8 B8 . 1.92(2) ?
 Br9 B9 . 1.939(15) ?
 Br10 B10 . 1.94(2) ?
 Br11 B11 . 1.95(2) ?
 Br11 Tl1 3 4.090(2) ?
 Br12 B12 . 1.943(14) ?
 C1 B4 . 1.69(2) ?
 C1 B3 . 1.71(2) ?
 C1 B2 . 1.73(2) ?
 C1 B5 . 1.74(2) ?
 C1 B6 . 1.75(2) ?
 C2 C3 . 1.50(2) ?
 C3 C4 . 1.35(2) ?
 C3 C8 . 1.40(2) ?
 C4 C5 . 1.39(2) ?
 C5 C6 . 1.34(2) ?
 C6 C7 . 1.37(2) ?
 C7 C8 . 1.36(2) ?
 C9 C10 . 1.46(2) ?
 C10 C15 . 1.36(2) ?
 C10 C11 . 1.41(2) ?
 C11 C12 . 1.40(2) ?
 C12 C13 . 1.34(2) ?
 C13 C14 . 1.37(2) ?
 C14 C15 . 1.41(2) ?
 B2 B7 . 1.74(2) ?
 B2 B11 . 1.77(2) ?
 B2 B3 . 1.80(2) ?
 B2 B6 . 1.81(2) ?
 B3 B8 . 1.76(2) ?
 B3 B7 . 1.78(2) ?
 B3 B4 . 1.78(2) ?
 B4 B9 . 1.76(2) ?
 B4 B8 . 1.77(2) ?
 B4 B5 . 1.81(3) ?
 B5 B9 . 1.73(2) ?
 B5 B6 . 1.76(2) ?
 B5 B10 . 1.76(2) ?
 B6 B10 . 1.78(2) ?
 B6 B11 . 1.80(2) ?
 B7 B11 . 1.77(3) ?
 B7 B12 . 1.81(2) ?
 B7 B8 . 1.81(2) ?
 B8 B12 . 1.82(2) ?
 B8 B9 . 1.86(2) ?
 B9 B10 . 1.79(3) ?
 B9 B12 . 1.81(2) ?
 B10 B12 . 1.78(2) ?
 B10 B11 . 1.79(2) ?
 B11 B12 . 1.79(2) ?