#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/01/1100191.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_1100191 loop_ _publ_author_name W.Uhl L.Cuypers G.Geiseler K.Harms B.Neumuller _journal_name_full 'J.Chem.Soc.,Dalton Trans.' _journal_page_first 2398 _journal_year 2001 _chemical_formula_moiety ; C32 H78 Ga6 ; _chemical_formula_sum 'C32 H78 Ga6' _chemical_melting_point 431.15 _chemical_name_common ; octakis(t-Butyl)-hypho-hexagallane(6) ; _chemical_name_systematic ; hexakis(\m~2~-Hydrido)-octakis(t-butyl)-hexa-gallium ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 101.582(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.4126(8) _cell_length_b 17.328(2) _cell_length_c 18.359(1) _cell_volume 4491.647 _diffrn_ambient_temperature 193 _exptl_crystal_density_diffrn 1.303 _exptl_crystal_preparation pentafluorobenzene _refine_ls_R_factor_gt 5.76 _refine_ls_wR_factor_gt 5.76 _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1100191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2+x,1/2+y,z 3 x,-y,1/2+z 4 1/2+x,1/2-y,1/2+z 5 -x,-y,-z 6 -1/2-x,-1/2-y,-z 7 -x,y,-1/2-z 8 -1/2-x,-1/2+y,-1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z H1 H 0.471(6) 0.224(5) 0.654(4) Ga1 Ga 0.43899(6) 0.13926(6) 0.68597(5) C1 C 0.3907(6) 0.0611(5) 0.6059(5) C2 C 0.4473(9) -0.0139(6) 0.6214(7) H2 H 0.43900 -0.03500 0.66800 H3 H 0.51320 -0.00340 0.62360 H4 H 0.42510 -0.05020 0.58230 C3 C 0.2895(8) 0.0416(10) 0.6077(9) H5 H 0.24960 0.08460 0.58940 H6 H 0.28410 0.03050 0.65790 H7 H 0.27030 -0.00270 0.57700 C4 C 0.4014(14) 0.0903(7) 0.5331(5) H8 H 0.38390 0.05070 0.49630 H9 H 0.46610 0.10500 0.53520 H10 H 0.36110 0.13440 0.52010 Ga2 Ga 0.51312(7) 0.29563(6) 0.68082(5) C5 C 0.5092(7) 0.3768(5) 0.6021(5) C6 C 0.5523(13) 0.4509(8) 0.6426(8) H11 H 0.55210 0.49150 0.60700 H12 H 0.61610 0.44080 0.66790 H13 H 0.51520 0.46640 0.67810 C7 C 0.5680(18) 0.3525(11) 0.5473(11) H14 H 0.56770 0.39270 0.51130 H15 H 0.54210 0.30620 0.52250 H16 H 0.63180 0.34300 0.57290 C8 C 0.4082(10) 0.3961(10) 0.5628(9) H17 H 0.37360 0.41580 0.59830 H18 H 0.37770 0.35040 0.54010 H19 H 0.40980 0.43440 0.52530 C9? C 0.617(3) 0.399(3) 0.602(2) H20? H 0.61980 0.43020 0.55950 H21? H 0.65360 0.35320 0.60130 H22? H 0.64230 0.42810 0.64660 C10? C 0.458(3) 0.4452(19) 0.619(2) H23? H 0.49380 0.49040 0.61120 H24? H 0.45080 0.44320 0.66930 H25? H 0.39740 0.44690 0.58610 C11? C 0.471(4) 0.338(2) 0.529(2) H26? H 0.40720 0.32060 0.52800 H27? H 0.50980 0.29430 0.52300 H28? H 0.47060 0.37370 0.48900 Ga3 Ga 0.27617(6) 0.21307(5) 0.76843(4) H29 H 0.334(4) 0.173(3) 0.710(3) H30 H 0.621(4) 0.261(3) 0.688(3) C12 C 0.2454(7) 0.1409(6) 0.8451(6) C13 C 0.311(4) 0.156(2) 0.9182(14) H31 H 0.32450 0.10850 0.94480 H32 H 0.28090 0.19120 0.94690 H33 H 0.36850 0.17860 0.90960 C14 C 0.268(3) 0.0543(13) 0.828(2) H34 H 0.33410 0.04900 0.82820 H35 H 0.23160 0.03990 0.78030 H36 H 0.25120 0.02140 0.86560 C15 C 0.146(2) 0.138(3) 0.852(3) H37 H 0.13940 0.10380 0.89200 H38 H 0.10770 0.11930 0.80650 H39 H 0.12500 0.18870 0.86240 C16? C 0.783(4) 0.194(2) 0.599(2) H40? H 0.79890 0.16390 0.55900 H41? H 0.83690 0.22370 0.62200 H42? H 0.73130 0.22780 0.57930 C17? C 0.680(3) 0.095(3) 0.631(3) H43? H 0.68410 0.07390 0.58380 H44? H 0.62290 0.12450 0.62700 H45? H 0.68010 0.05400 0.66640 C18? C 0.841(3) 0.097(2) 0.6966(19) H46? H 0.82740 0.07710 0.74210 H47? H 0.89390 0.13160 0.70770 H48? H 0.85520 0.05550 0.66640 C19 C 0.1875(6) 0.2829(6) 0.7044(5) C20 C 0.1436(11) 0.3377(9) 0.7545(8) H49 H 0.19320 0.36390 0.78810 H50 H 0.10620 0.30840 0.78230 H51 H 0.10420 0.37490 0.72410 C21 C 0.1081(9) 0.2401(10) 0.6580(8) H52 H 0.06190 0.27600 0.63280 H53 H 0.07930 0.20700 0.68910 H54 H 0.13160 0.20950 0.62210 C22 C 0.2382(11) 0.3319(11) 0.6579(9) H55 H 0.25590 0.30080 0.61960 H56 H 0.29400 0.35340 0.68860 H57 H 0.19730 0.37280 0.63560 Ga1F* Ga 0.56101(6) 0.13926(6) 0.81403(5) H1F* H 0.529(6) 0.224(5) 0.846(4) Ga2F* Ga 0.48688(7) 0.29563(6) 0.81918(5) Ga3F* Ga 0.72383(6) 0.21307(5) 0.73157(4) H29F* H 0.666(4) 0.173(3) 0.790(3) C1F* C 0.6093(6) 0.0611(5) 0.8941(5) C2F* C 0.5527(9) -0.0139(6) 0.8786(7) H2F* H 0.56100 -0.03500 0.83200 H3F* H 0.48680 -0.00340 0.87640 H4F* H 0.57490 -0.05020 0.91770 C3F* C 0.7105(8) 0.0416(10) 0.8923(9) H5F* H 0.75040 0.08460 0.91060 H6F* H 0.71590 0.03050 0.84210 H7F* H 0.72970 -0.00270 0.92300 C4F* C 0.5986(14) 0.0903(7) 0.9669(5) H8F* H 0.61610 0.05070 1.00370 H9F* H 0.53390 0.10500 0.96480 H10F* H 0.63890 0.13440 0.97990 C12F* C 0.7546(7) 0.1409(6) 0.6549(6) C13F* C 0.689(4) 0.156(2) 0.5818(14) H31F* H 0.67550 0.10850 0.55520 H32F* H 0.71910 0.19120 0.55310 H33F* H 0.63150 0.17860 0.59040 C14F* C 0.732(3) 0.0543(13) 0.672(2) H34F* H 0.66590 0.04900 0.67180 H35F* H 0.76840 0.03990 0.71970 H36F* H 0.74880 0.02140 0.63440 C15F* C 0.854(2) 0.138(3) 0.648(3) H37F* H 0.86060 0.10380 0.60800 H38F* H 0.89230 0.11930 0.69350 H39F* H 0.87500 0.18870 0.63760 C19F* C 0.8125(6) 0.2829(6) 0.7956(5) C20F* C 0.8564(11) 0.3377(9) 0.7455(8) H49F* H 0.80680 0.36390 0.71190 H50F* H 0.89380 0.30840 0.71770 H51F* H 0.89580 0.37490 0.77590 C21F* C 0.8919(9) 0.2401(10) 0.8420(8) H52F* H 0.93810 0.27600 0.86720 H53F* H 0.92070 0.20700 0.81090 H54F* H 0.86840 0.20950 0.87790 C22F* C 0.7618(11) 0.3319(11) 0.8421(9) H55F* H 0.74410 0.30080 0.88040 H56F* H 0.70600 0.35340 0.81140 H57F* H 0.80270 0.37280 0.86440 C5F* C 0.4908(7) 0.3768(5) 0.8979(5) C6F* C 0.4477(13) 0.4509(8) 0.8574(8) H11F* H 0.44790 0.49150 0.89300 H12F* H 0.38390 0.44080 0.83210 H13F* H 0.48480 0.46640 0.82190 C7F* C 0.4320(18) 0.3525(11) 0.9527(11) H14F* H 0.43230 0.39270 0.98870 H15F* H 0.45790 0.30620 0.97750 H16F* H 0.36820 0.34300 0.92710 C8F* C 0.5918(10) 0.3961(10) 0.9372(9) H17F* H 0.62640 0.41580 0.90170 H18F* H 0.62230 0.35040 0.95990 H19F* H 0.59020 0.43440 0.97470 H30F* H 0.379(4) 0.261(3) 0.812(3) loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Ga 1.25