#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200126.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_2200126 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o168 _journal_page_last o169 _publ_section_title ; 1,3-Bis(dimethylamino)-1-methyltrimethinium hexafluorophosphate ; loop_ _publ_author_name 'Ferguson, George' 'McAlees, Alan J.' 'McCrindle, Robert' _chemical_formula_moiety 'C8 H17 N2 1+, F6 P 1-' _chemical_formula_sum 'C8 H17 F6 N2 P' _chemical_formula_iupac 'C8 H17 N2 1+, P F6 1-' _chemical_formula_weight 286.21 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 7.470(4) _cell_length_b 11.110(3) _cell_length_c 16.242(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1348.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293.0(10) _exptl_crystal_density_diffrn 1.410 _diffrn_ambient_temperature 293.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1 1.0805(6) .2672(4) .1572(3) .0751(11) Uani d . 1 . . N N5 .6198(6) .5486(4) .0899(3) .0748(11) Uani d . 1 . . N C2 .9329(7) .3237(4) .1750(3) .0652(11) Uani d . 1 . . C C3 .8570(7) .4091(4) .1220(3) .0663(11) Uani d . 1 . . C H3 .9182 .4281 .0739 .080 Uiso calc R 1 . . H C4 .6973(7) .4664(4) .1371(3) .0690(12) Uani d . 1 . . C H4 .6377 .4455 .1852 .083 Uiso calc R 1 . . H C11 1.1677(9) .1800(5) .2130(4) .0981(18) Uani d . 1 . . C H11A 1.2747 .1497 .1876 .147 Uiso calc PR .50 . . H H11B 1.0873 .1144 .2238 .147 Uiso calc PR .50 . . H H11C 1.1979 .2192 .2638 .147 Uiso calc PR .50 . . H H11D 1.0986 .1725 .2625 .147 Uiso calc PR .50 . . H H11E 1.2859 .2077 .2263 .147 Uiso calc PR .50 . . H H11F 1.1754 .1030 .1863 .147 Uiso calc PR .50 . . H C12 1.1693(10) .2820(6) .0779(4) .114(2) Uani d . 1 . . C H12A 1.2754 .2333 .0765 .171 Uiso calc PR .50 . . H H12B 1.2011 .3650 .0704 .171 Uiso calc PR .50 . . H H12C 1.0898 .2574 .0346 .171 Uiso calc PR .50 . . H H12D 1.1021 .3371 .0445 .171 Uiso calc PR .50 . . H H12E 1.1764 .2055 .0506 .171 Uiso calc PR .50 . . H H12F 1.2878 .3130 .0864 .171 Uiso calc PR .50 . . H C21 .8494(8) .2985(5) .2581(3) .0862(16) Uani d . 1 . . C H21A .9180 .2381 .2862 .129 Uiso calc PR .50 . . H H21B .7290 .2704 .2507 .129 Uiso calc PR .50 . . H H21C .8483 .3710 .2902 .129 Uiso calc PR .50 . . H H21D .7455 .3483 .2652 .129 Uiso calc PR .50 . . H H21E .9346 .3159 .3008 .129 Uiso calc PR .50 . . H H21F .8153 .2153 .2612 .129 Uiso calc PR .50 . . H C51 .4534(8) .6023(6) .1135(4) .0957(18) Uani d . 1 . . C H51A .4207 .5749 .1675 .144 Uiso calc R 1 . . H H51B .3621 .5797 .0749 .144 Uiso calc R 1 . . H H51C .4658 .6883 .1139 .144 Uiso calc R 1 . . H C52 .6994(9) .5909(6) .0136(4) .0981(18) Uani d . 1 . . C H52A .8191 .6184 .0241 .147 Uiso calc R 1 . . H H52B .6294 .6561 -.0080 .147 Uiso calc R 1 . . H H52C .7024 .5263 -.0256 .147 Uiso calc R 1 . . H P1 .31494(19) .48016(14) .37157(9) .0784(5) Uani d . 1 . . P F1 .3907(8) .4626(6) .4610(3) .163(2) Uani d . 1 . . F F2 .2151(8) .3568(4) .3859(3) .1371(17) Uani d . 1 . . F F3 .1537(7) .5496(4) .4130(3) .1397(18) Uani d . 1 . . F F4 .4054(9) .6049(5) .3572(4) .196(3) Uani d . 1 . . F F5 .4763(9) .4145(7) .3339(4) .201(3) Uani d . 1 . . F F6 .2231(9) .4921(5) .2850(3) .157(2) Uani d . 1 . . F 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 N1 .076(3) .060(2) .089(3) .001(2) -.001(2) -.002(2) N5 .076(2) .074(2) .075(2) .011(2) -.003(2) -.006(2) C2 .065(3) .056(2) .074(3) -.004(2) .001(2) -.009(2) C3 .066(2) .062(2) .071(3) .000(2) .002(2) -.004(2) C4 .067(2) .072(3) .068(3) -.007(2) .001(2) -.012(2) C11 .103(4) .083(3) .109(4) .022(4) -.011(4) .000(3) C12 .113(5) .105(4) .124(5) .033(5) .045(5) .016(4) C21 .085(3) .090(4) .084(3) .002(3) .014(3) .006(3) C51 .081(3) .106(4) .099(4) .017(4) .001(3) -.004(3) C52 .097(4) .104(4) .093(4) .014(4) .011(4) .013(3) P1 .0699(7) .0848(8) .0807(8) .0021(8) -.0014(7) -.0021(7) F1 .147(4) .218(5) .123(3) .037(5) -.054(3) -.012(3) F2 .181(4) .100(2) .130(3) -.028(3) -.004(4) .022(2) F3 .119(3) .140(4) .161(4) .043(3) .024(3) .002(3) F4 .152(5) .130(4) .305(8) -.062(4) .033(6) -.006(5) F5 .173(5) .210(6) .219(6) .085(5) .106(5) .017(5) F6 .218(5) .158(4) .094(2) -.030(5) -.028(3) .025(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 N1 C2 . 1.301(6) y N1 C11 . 1.478(7) y N1 C12 . 1.458(7) y N5 C4 . 1.325(7) y N5 C51 . 1.431(7) y N5 C52 . 1.452(7) y C2 C3 . 1.401(7) y C2 C21 . 1.513(7) y C3 C4 . 1.374(7) y C3 H3 . .930 ? C4 H4 . .930 ? C11 H11A . .960 ? C11 H11B . .960 ? C11 H11C . .960 ? C11 H11D . .960 ? C11 H11E . .960 ? C11 H11F . .960 ? C12 H12A . .960 ? C12 H12B . .960 ? C12 H12C . .960 ? C12 H12D . .960 ? C12 H12E . .960 ? C12 H12F . .960 ? C21 H21A . .960 ? C21 H21B . .960 ? C21 H21C . .960 ? C21 H21D . .960 ? C21 H21E . .960 ? C21 H21F . .960 ? C51 H51A . .960 ? C51 H51B . .960 ? C51 H51C . .960 ? C52 H52A . .960 ? C52 H52B . .960 ? C52 H52C . .960 ? P1 F5 . 1.536(5) ? P1 F4 . 1.559(5) ? P1 F6 . 1.570(5) ? P1 F1 . 1.571(4) ? P1 F2 . 1.578(5) ? P1 F3 . 1.581(5) ? _cod_database_code 2200126