#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200614.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_2200614 loop_ _publ_author_name 'Smith, Matt C.' 'Davies, Sian C.' 'David L. Hughes' 'David J. Evans' _publ_section_title ; Tetraethylammonium trichloro(triphenylphosphine)nickelate(II) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m509 _journal_page_last m510 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C8 H20 N 1+, C18 H15 Cl3 Ni P 1-' _chemical_formula_moiety 'C8 H20 N 1+, C18 H15 Cl3 Ni P 1-' _chemical_formula_structural (NEt~4~)[NiCl~3~(PPh~3~)] _chemical_formula_sum 'C26 H35 Cl3 N Ni P' _chemical_formula_weight 557.58 _chemical_melting_point 521 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-p 2bc 2ac 3' _symmetry_space_group_name_H-M 'P b -3' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 17.6676(7) _cell_length_b 17.6676(7) _cell_length_c 17.6676(7) _cell_measurement_temperature 293(2) _cell_volume 5514.8(4) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.343 _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times). '_geom_bond_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (39 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200614 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, -z+1/2' '-x, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z' 'z, x, y' 'z+1/2, -x, -y+1/2' '-z, -x+1/2, y+1/2' '-z+1/2, x+1/2, -y' 'y, z, x' 'y+1/2, -z, -x+1/2' '-y, -z+1/2, x+1/2' '-y+1/2, z+1/2, -x' '-x, -y, -z' '-x-1/2, y, z-1/2' 'x, y-1/2, -z-1/2' 'x-1/2, -y-1/2, z' '-z, -x, -y' '-z-1/2, x, y-1/2' 'z, x-1/2, -y-1/2' 'z-1/2, -x-1/2, y' '-y, -z, -x' '-y-1/2, z, x-1/2' 'y, z-1/2, -x-1/2' 'y-1/2, -z-1/2, x' 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 Ni .0722(6) .0722(6) .0722(6) .0077(6) .0077(6) -.0077(6) Cl1 .127(2) .078(2) .129(2) .0215(15) -.025(2) -.0001(15) P1 .0560(9) .0560(9) .0560(9) .0012(10) .0012(10) -.0012(10) C11 .060(5) .053(5) .061(5) .006(4) .003(4) .003(4) C12 .080(6) .066(5) .058(5) -.004(5) -.004(5) .004(5) C13 .088(7) .096(8) .070(6) -.017(6) -.012(6) -.014(6) C14 .106(8) .118(9) .072(7) -.024(7) -.024(6) -.017(7) C15 .115(8) .123(9) .082(7) .021(8) -.045(6) .004(7) C16 .111(8) .066(6) .076(6) .010(5) -.009(6) -.006(5) N1 .071(3) .071(3) .071(3) -.002(4) .002(4) -.002(4) 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 Ni .80870(5) .69130(5) .19130(5) .0722(6) Uani d S 1 . Ni Cl1 .7878(2) .79346(13) .1199(2) .1112(10) Uani d . 1 . Cl P1 .88460(11) .61540(11) .11540(11) .0560(9) Uani d S 1 . P C11 .8359(4) .5758(4) .0345(4) .058(2) Uani d . 1 . C C12 .8477(4) .5025(5) .0093(4) .068(2) Uani d . 1 . C H12 .8806 .4712 .0359 .06(2) Uiso calc R 1 . H C13 .8115(5) .4749(6) -.0544(5) .085(3) Uani d . 1 . C H13 .8196 .4254 -.0705 .10(3) Uiso calc R 1 . H C14 .7635(6) .5217(6) -.0935(6) .099(3) Uani d . 1 . C H14 .7383 .5034 -.1360 .10(3) Uiso calc R 1 . H C15 .7520(6) .5947(7) -.0713(6) .107(3) Uani d . 1 . C H15 .7208 .6267 -.0990 .09(3) Uiso calc R 1 . H C16 .7874(5) .6198(5) -.0069(5) .085(3) Uani d . 1 . C H16 .7781 .6690 .0093 .05(2) Uiso calc R 1 . H N1 .6154(4) .3846(4) .1154(4) .071(3) Uani d S 1 . N C1 .650(2) .464(3) .099(3) .155(14) Uiso d P .33333 . C H1A .6860 .4755 .1387 .185 Uiso calc PR .33333 . H H1B .6784 .4607 .0518 .185 Uiso calc PR .33333 . H C2 .601(2) .524(2) .093(2) .146(15) Uiso d P .33333 . C H2A .6285 .5699 .0826 .219 Uiso calc PR .33333 . H H2B .5732 .5300 .1394 .219 Uiso calc PR .33333 . H H2C .5655 .5152 .0523 .219 Uiso calc PR .33333 . H C3 .660(2) .3057(18) .1048(17) .111(10) Uiso d P .33333 . C H3A .6611 .2927 .0515 .133 Uiso calc PR .33333 . H H3B .7120 .3122 .1215 .133 Uiso calc PR .33333 . H C4 .627(2) .247(2) .145(2) .128(13) Uiso d P .33333 . C H4A .6560 .2010 .1370 .191 Uiso calc PR .33333 . H H4B .5763 .2391 .1281 .191 Uiso calc PR .33333 . H H4C .6272 .2586 .1981 .191 Uiso calc PR .33333 . H C5 .5406(17) .3678(16) .0718(16) .089(8) Uiso d P .33333 . C H5A .5200 .3199 .0892 .107 Uiso calc PR .33333 . H H5B .5039 .4070 .0831 .107 Uiso calc PR .33333 . H C6 .5523(16) .3640(18) -.0126(18) .099(10) Uiso d P .33333 . C H6A .5176 .3282 -.0342 .149 Uiso calc PR .33333 . H H6B .6032 .3485 -.0232 .149 Uiso calc PR .33333 . H H6C .5435 .4131 -.0343 .149 Uiso calc PR .33333 . H C7 .609(2) .403(3) .194(2) .153(14) Uiso d P .33333 . C H7A .5773 .3642 .2162 .184 Uiso calc PR .33333 . H H7B .5799 .4496 .1963 .184 Uiso calc PR .33333 . H C8 .6715(17) .4139(19) .248(2) .108(11) Uiso d P .33333 . C H8A .6511 .4259 .2974 .162 Uiso calc PR .33333 . H H8B .7033 .4546 .2316 .162 Uiso calc PR .33333 . H H8C .7007 .3682 .2517 .162 Uiso calc PR .33333 . H 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 Ni Cl1 . 2.233(2) yes Ni P1 . 2.322(4) yes P1 C11 . 1.809(7) yes C11 C16 . 1.369(10) no C11 C12 . 1.385(9) no C12 C13 . 1.384(10) no C12 H12 . .93 no C13 C14 . 1.372(11) no C13 H13 . .93 no C14 C15 . 1.364(11) no C14 H14 . .93 no C15 C16 . 1.371(11) no C15 H15 . .93 no C16 H16 . .93 no N1 C7 . 1.44(4) no N1 C5 . 1.56(3) no N1 C1 . 1.56(4) no N1 C3 . 1.61(3) no C1 C2 . 1.38(5) no C1 H1A . .97 no C1 H1B . .97 no C2 H2A . .96 no C2 H2B . .96 no C2 H2C . .96 no C3 C4 . 1.39(4) no C3 H3A . .97 no C3 H3B . .97 no C4 H4A . .96 no C4 H4B . .96 no C4 H4C . .96 no C5 C6 . 1.51(4) no C5 H5A . .97 no C5 H5B . .97 no C6 H6A . .96 no C6 H6B . .96 no C6 H6C . .96 no C7 C8 . 1.47(5) no C7 H7A . .97 no C7 H7B . .97 no C8 H8A . .96 no C8 H8B . .96 no C8 H8C . .96 no