#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012557.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_2012557 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m160 _journal_page_last m161 _publ_section_title ; Chlorobis(triphenylphosphine)nickel(I) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Norman, Nicholas C.' 'Orpen, A Guy.' 'Quayle, Michael J.' 'Whittell, George R.' _chemical_formula_moiety 'C36 H30 Cl Ni P2' _chemical_formula_sum 'C36 H30 Cl Ni P2' _chemical_formula_iupac '[Ni Cl (C18 H15 P)2]' _chemical_formula_weight 618.70 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.0778(11) _cell_length_b 17.535(2) _cell_length_c 15.4159(18) _cell_angle_alpha 90.00 _cell_angle_beta 98.722(8) _cell_angle_gamma 90.00 _cell_volume 2960.0(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.388 _diffrn_ambient_temperature 173(2) 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 Ni1 .81960(2) .196069(12) .557896(14) .01875(7) Uani d . 1 . . Ni Cl1 .82054(4) .07281(3) .56762(3) .03381(12) Uani d . 1 . . Cl P1 .98846(4) .26492(3) .60546(3) .01882(11) Uani d . 1 . . P P2 .65054(4) .26491(3) .51600(3) .02017(11) Uani d . 1 . . P C1 1.04768(16) .32941(10) .52857(11) .0208(4) Uani d . 1 . . C C2 .96831(18) .35570(12) .45650(13) .0347(5) Uani d . 1 . . C H2 .8853 .3399 .4483 .042 Uiso calc R 1 . . H C3 1.0080(2) .40445(13) .39642(15) .0484(6) Uani d . 1 . . C H3 .9523 .4217 .3473 .058 Uiso calc R 1 . . H C4 1.1272(2) .42818(12) .40711(14) .0398(5) Uani d . 1 . . C H4 1.1545 .4615 .3655 .048 Uiso calc R 1 . . H C5 1.20709(19) .40317(11) .47903(14) .0354(5) Uani d . 1 . . C H5 1.2895 .4200 .4873 .042 Uiso calc R 1 . . H C6 1.16834(17) .35405(11) .53879(13) .0307(5) Uani d . 1 . . C H6 1.2246 .3368 .5875 .037 Uiso calc R 1 . . H C11 1.11895(16) .20166(10) .64110(11) .0205(4) Uani d . 1 . . C C12 1.21097(17) .22057(11) .71007(12) .0260(4) Uani d . 1 . . C H12 1.2050 .2662 .7424 .031 Uiso calc R 1 . . H C13 1.31122(17) .17281(11) .73151(13) .0303(5) Uani d . 1 . . C H13 1.3737 .1859 .7784 .036 Uiso calc R 1 . . H C14 1.32003(17) .10645(11) .68483(13) .0306(5) Uani d . 1 . . C H14 1.3892 .0743 .6992 .037 Uiso calc R 1 . . H C15 1.22874(17) .08652(11) .61731(13) .0293(4) Uani d . 1 . . C H15 1.2345 .0404 .5858 .035 Uiso calc R 1 . . H C16 1.12844(16) .13414(10) .59558(12) .0256(4) Uani d . 1 . . C H16 1.0658 .1204 .5491 .031 Uiso calc R 1 . . H C21 .98375(15) .32423(10) .70235(11) .0207(4) Uani d . 1 . . C C22 .94466(17) .29060(11) .77540(12) .0291(4) Uani d . 1 . . C H22 .9234 .2381 .7739 .035 Uiso calc R 1 . . H C23 .93656(18) .33313(12) .85008(12) .0328(5) Uani d . 1 . . C H23 .9105 .3094 .8995 .039 Uiso calc R 1 . . H C24 .96602(17) .40968(11) .85319(12) .0296(5) Uani d . 1 . . C H24 .9593 .4388 .9042 .036 Uiso calc R 1 . . H C25 1.00539(17) .44373(11) .78157(12) .0289(4) Uani d . 1 . . C H25 1.0264 .4963 .7836 .035 Uiso calc R 1 . . H C26 1.01428(16) .40136(10) .70662(12) .0250(4) Uani d . 1 . . C H26 1.0415 .4253 .6578 .030 Uiso calc R 1 . . H C31 .64480(16) .33238(11) .42463(11) .0232(4) Uani d . 1 . . C C32 .6162(2) .40922(11) .42925(13) .0366(5) Uani d . 1 . . C H32 .5934 .4294 .4816 .044 Uiso calc R 1 . . H C33 .6208(2) .45700(13) .35750(15) .0480(6) Uani d . 1 . . C H33 .6015 .5096 .3614 .058 Uiso calc R 1 . . H C34 .6530(2) .42846(14) .28090(14) .0446(6) Uani d . 1 . . C H34 .6577 .4615 .2327 .053 Uiso calc R 1 . . H C35 .67834(19) .35204(13) .27457(13) .0387(5) Uani d . 1 . . C H35 .6985 .3320 .2213 .046 Uiso calc R 1 . . H C36 .67456(17) .30394(12) .34581(12) .0294(4) Uani d . 1 . . C H36 .6924 .2513 .3409 .035 Uiso calc R 1 . . H C41 .51249(16) .20842(10) .47999(11) .0227(4) Uani d . 1 . . C C42 .51788(17) .12966(11) .47687(12) .0279(4) Uani d . 1 . . C H42 .5929 .1042 .4961 .033 Uiso calc R 1 . . H C43 .41386(18) .08744(12) .44566(13) .0327(5) Uani d . 1 . . C H43 .4185 .0334 .4424 .039 Uiso calc R 1 . . H C44 .30396(18) .12399(12) .41940(12) .0334(5) Uani d . 1 . . C H44 .2330 .0950 .3986 .040 Uiso calc R 1 . . H C45 .29703(17) .20234(12) .42333(12) .0322(5) Uani d . 1 . . C H45 .2211 .2273 .4059 .039 Uiso calc R 1 . . H C46 .40103(17) .24491(11) .45270(12) .0289(4) Uani d . 1 . . C H46 .3963 .2990 .4542 .035 Uiso calc R 1 . . H C51 .61319(16) .32193(10) .60753(11) .0210(4) Uani d . 1 . . C C52 .51643(17) .30485(10) .65235(12) .0262(4) Uani d . 1 . . C H52 .4611 .2651 .6318 .031 Uiso calc R 1 . . H C53 .50072(19) .34566(11) .72674(13) .0320(5) Uani d . 1 . . C H53 .4347 .3335 .7571 .038 Uiso calc R 1 . . H C54 .57992(18) .40366(11) .75712(13) .0312(5) Uani d . 1 . . C H54 .5684 .4314 .8082 .037 Uiso calc R 1 . . H C55 .67622(17) .42144(11) .71310(12) .0290(4) Uani d . 1 . . C H55 .7305 .4617 .7336 .035 Uiso calc R 1 . . H C56 .69326(16) .38068(10) .63953(12) .0249(4) Uani d . 1 . . C H56 .7603 .3926 .6101 .030 Uiso calc R 1 . . H 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 Ni1 .01897(13) .01748(12) .01960(12) -.00112(10) .00228(8) .00032(9) Cl1 .0304(3) .0192(2) .0501(3) -.0012(2) .0008(2) .0045(2) P1 .0190(2) .0192(2) .0181(2) -.00103(19) .00204(17) -.00008(18) P2 .0181(2) .0203(2) .0218(2) -.00096(19) .00228(18) -.00031(19) C1 .0225(10) .0192(9) .0211(9) -.0015(8) .0051(7) -.0011(7) C2 .0269(11) .0399(12) .0350(11) -.0106(9) -.0030(8) .0113(10) C3 .0452(15) .0539(15) .0422(13) -.0127(12) -.0060(11) .0246(12) C4 .0451(14) .0350(12) .0411(13) -.0067(10) .0125(10) .0127(10) C5 .0267(11) .0331(12) .0487(13) -.0045(9) .0132(9) .0052(10) C6 .0240(11) .0333(11) .0342(11) -.0010(9) .0027(8) .0066(9) C11 .0194(9) .0215(9) .0207(9) -.0026(7) .0034(7) .0033(7) C12 .0266(10) .0256(10) .0249(10) -.0013(8) .0010(8) -.0017(8) C13 .0250(11) .0335(11) .0297(11) -.0015(9) -.0048(8) .0033(9) C14 .0248(11) .0278(11) .0389(12) .0035(9) .0043(8) .0096(9) C15 .0301(11) .0250(10) .0339(11) .0024(9) .0081(8) -.0018(9) C16 .0248(10) .0275(10) .0242(10) -.0011(8) .0023(7) -.0007(8) C21 .0184(9) .0238(10) .0192(9) -.0010(7) .0010(7) -.0017(7) C22 .0345(12) .0275(11) .0259(10) -.0048(9) .0068(8) -.0001(8) C23 .0381(12) .0391(12) .0221(10) -.0021(10) .0076(8) .0009(9) C24 .0302(11) .0363(12) .0212(10) .0054(9) -.0001(8) -.0066(8) C25 .0332(11) .0235(10) .0277(10) .0000(9) -.0021(8) -.0038(8) C26 .0269(10) .0247(10) .0230(10) -.0005(8) .0030(7) -.0012(8) C31 .0172(9) .0275(10) .0239(10) -.0037(8) .0002(7) .0015(8) C32 .0498(14) .0302(11) .0293(11) .0051(10) .0047(9) .0032(9) C33 .0683(17) .0314(12) .0408(14) .0028(12) -.0033(12) .0104(10) C34 .0460(14) .0536(15) .0306(12) -.0127(12) -.0054(10) .0171(11) C35 .0341(12) .0561(15) .0251(11) -.0082(11) .0016(9) .0037(10) C36 .0244(10) .0373(12) .0255(10) -.0030(9) .0008(8) -.0017(9) C41 .0204(10) .0270(10) .0207(9) -.0024(8) .0029(7) .0006(8) C42 .0223(10) .0293(11) .0316(11) -.0010(8) .0021(8) .0013(9) C43 .0324(12) .0287(11) .0365(12) -.0087(9) .0033(9) -.0012(9) C44 .0243(11) .0466(13) .0283(11) -.0139(10) .0014(8) -.0002(9) C45 .0202(10) .0472(13) .0285(11) -.0012(9) .0011(8) .0048(9) C46 .0263(11) .0307(11) .0288(10) .0004(9) .0016(8) .0013(8) C51 .0189(9) .0216(9) .0219(9) .0036(7) .0011(7) .0024(7) C52 .0268(10) .0243(10) .0279(10) -.0021(8) .0052(8) .0014(8) C53 .0358(12) .0323(11) .0310(11) -.0008(9) .0151(9) .0038(9) C54 .0405(12) .0296(11) .0246(10) .0038(10) .0089(8) -.0026(8) C55 .0294(11) .0267(11) .0299(11) .0010(9) .0014(8) -.0043(8) C56 .0198(10) .0269(10) .0283(10) .0006(8) .0050(7) -.0012(8) 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 Ni1 Cl1 . 2.1666(6) Yes Ni1 P2 . 2.2393(5) Yes Ni1 P1 . 2.2536(5) Yes P1 C21 . 1.8274(18) ? P1 C1 . 1.8302(18) ? P1 C11 . 1.8388(18) ? P2 C51 . 1.8273(19) ? P2 C31 . 1.8333(19) ? P2 C41 . 1.8359(18) ? C1 C2 . 1.387(2) ? C1 C6 . 1.391(2) ? C2 C3 . 1.380(3) ? C2 H2 . .9500 ? C3 C4 . 1.371(3) ? C3 H3 . .9500 ? C4 C5 . 1.381(3) ? C4 H4 . .9500 ? C5 C6 . 1.376(3) ? C5 H5 . .9500 ? C6 H6 . .9500 ? C11 C16 . 1.388(2) ? C11 C12 . 1.397(2) ? C12 C13 . 1.390(3) ? C12 H12 . .9500 ? C13 C14 . 1.379(3) ? C13 H13 . .9500 ? C14 C15 . 1.382(3) ? C14 H14 . .9500 ? C15 C16 . 1.390(2) ? C15 H15 . .9500 ? C16 H16 . .9500 ? C21 C26 . 1.393(2) ? C21 C22 . 1.397(3) ? C22 C23 . 1.386(3) ? C22 H22 . .9500 ? C23 C24 . 1.381(3) ? C23 H23 . .9500 ? C24 C25 . 1.383(3) ? C24 H24 . .9500 ? C25 C26 . 1.390(2) ? C25 H25 . .9500 ? C26 H26 . .9500 ? C31 C32 . 1.388(3) ? C31 C36 . 1.398(3) ? C32 C33 . 1.395(3) ? C32 H32 . .9500 ? C33 C34 . 1.379(3) ? C33 H33 . .9500 ? C34 C35 . 1.376(3) ? C34 H34 . .9500 ? C35 C36 . 1.390(3) ? C35 H35 . .9500 ? C36 H36 . .9500 ? C41 C42 . 1.384(2) ? C41 C46 . 1.398(2) ? C42 C43 . 1.393(2) ? C42 H42 . .9500 ? C43 C44 . 1.381(3) ? C43 H43 . .9500 ? C44 C45 . 1.378(3) ? C44 H44 . .9500 ? C45 C46 . 1.390(3) ? C45 H45 . .9500 ? C46 H46 . .9500 ? C51 C52 . 1.393(3) ? C51 C56 . 1.400(2) ? C52 C53 . 1.385(3) ? C52 H52 . .9500 ? C53 C54 . 1.378(3) ? C53 H53 . .9500 ? C54 C55 . 1.384(3) ? C54 H54 . .9500 ? C55 C56 . 1.378(3) ? C55 H55 . .9500 ? C56 H56 . .9500 ?