#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200566.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_2200566 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m308 _journal_page_last m309 _publ_section_title ; trans-Dichlorobis(triphenylphosphine)nickel(II) bis(dichloromethane) solvate: redetermination at 120 K ; loop_ _publ_author_name 'Batsanov, Andrei S.' 'Howard, Judith A. K.' _chemical_formula_moiety 'C36 H30 Cl2 Ni P2, 2C H2 Cl2' _chemical_formula_sum 'C38 H34 Cl6 Ni P2' _chemical_formula_iupac '[Ni Cl2 (C18 H15 P)2], 2C H2 Cl2' _chemical_formula_weight 824.00 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c a' 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' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 22.970(6) _cell_length_b 20.005(4) _cell_length_c 8.048(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3698.2(15) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.480 _diffrn_ambient_temperature 120(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 Ni .5000 .5000 .5000 .01498(7) Uani d S 1 . . Ni P .564300(16) .437742(19) .35820(5) .01467(8) Uani d . 1 . . P Cl1 .548257(17) .591541(18) .45793(5) .02135(9) Uani d . 1 . . Cl Cl2 .71862(2) .63825(3) .63057(7) .03979(12) Uani d . 1 . . Cl Cl3 .66591(2) .76007(3) .76531(8) .04354(13) Uani d . 1 . . Cl C10 .65491(10) .67585(13) .7102(4) .0477(6) Uani d . 1 . . C H101 .6262(14) .6727(15) .631(4) .063(9) Uiso d . 1 . . H H102 .6413(16) .6511(18) .807(5) .091(12) Uiso d . 1 . . H C11 .52750(7) .38249(7) .21219(19) .0165(3) Uani d . 1 . . C C12 .53980(7) .31465(8) .1976(2) .0197(3) Uani d . 1 . . C H12 .5664(9) .2953(10) .266(3) .021(5) Uiso d . 1 . . H C13 .51017(8) .27589(9) .0801(2) .0243(3) Uani d . 1 . . C H13 .5176(10) .2300(11) .076(3) .030(6) Uiso d . 1 . . H C14 .46947(8) .30499(9) -.0247(2) .0249(3) Uani d . 1 . . C H14 .4499(10) .2796(11) -.108(3) .032(6) Uiso d . 1 . . H C15 .45682(8) .37287(9) -.0106(2) .0242(3) Uani d . 1 . . C H15 .4304(10) .3922(11) -.079(3) .034(6) Uiso d . 1 . . H C16 .48517(7) .41118(8) .1086(2) .0209(3) Uani d . 1 . . C H16 .4766(9) .4551(10) .116(3) .022(5) Uiso d . 1 . . H C21 .61974(7) .47845(7) .2296(2) .0167(3) Uani d . 1 . . C C22 .66208(7) .51838(8) .3063(2) .0209(3) Uani d . 1 . . C H22 .6627(10) .5244(11) .429(3) .030(6) Uiso d . 1 . . H C23 .70479(8) .54994(9) .2119(2) .0253(4) Uani d . 1 . . C H23 .7328(10) .5756(11) .263(3) .032(6) Uiso d . 1 . . H C24 .70590(8) .54185(9) .0402(2) .0273(4) Uani d . 1 . . C H24 .7351(9) .5645(10) -.025(3) .026(5) Uiso d . 1 . . H C25 .66425(8) .50231(9) -.0371(2) .0272(4) Uani d . 1 . . C H25 .6655(11) .4968(12) -.154(3) .044(7) Uiso d . 1 . . H C26 .62124(7) .47080(8) .0569(2) .0212(3) Uani d . 1 . . C H26 .5951(9) .4454(11) .003(3) .026(5) Uiso d . 1 . . H C31 .60851(7) .38543(7) .49536(19) .0164(3) Uani d . 1 . . C C32 .59301(7) .37657(8) .6622(2) .0203(3) Uani d . 1 . . C H32 .5592(10) .3958(11) .699(3) .029(6) Uiso d . 1 . . H C33 .62776(8) .33755(9) .7664(2) .0235(3) Uani d . 1 . . C H33 .6152(10) .3315(11) .879(3) .031(6) Uiso d . 1 . . H C34 .67835(8) .30822(8) .7057(2) .0237(3) Uani d . 1 . . C H34 .7012(10) .2827(11) .777(3) .036(6) Uiso d . 1 . . H C35 .69411(7) .31688(8) .5407(2) .0230(3) Uani d . 1 . . C H35 .7284(10) .2983(11) .502(3) .031(6) Uiso d . 1 . . H C36 .65944(7) .35517(8) .4355(2) .0204(3) Uani d . 1 . . C H36 .6704(10) .3618(11) .327(3) .030(6) Uiso d . 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 Ni .01408(13) .01319(12) .01767(13) -.00012(9) .00158(10) -.00086(10) P .01393(17) .01419(17) .01588(17) .00000(13) .00085(14) -.00050(14) Cl1 .02029(18) .01647(17) .02729(19) -.00295(13) .00544(15) -.00209(14) Cl2 .0369(3) .0470(3) .0354(3) .0013(2) -.0066(2) -.0022(2) Cl3 .0318(2) .0474(3) .0514(3) -.0068(2) -.0037(2) -.0128(2) C10 .0285(11) .0454(13) .0693(17) -.0101(9) .0025(11) -.0083(12) C11 .0164(7) .0167(7) .0164(7) -.0022(5) .0009(6) -.0007(5) C12 .0202(7) .0189(7) .0199(7) .0014(6) .0002(6) .0004(6) C13 .0297(9) .0177(7) .0256(8) -.0012(6) .0007(7) -.0044(6) C14 .0234(8) .0296(9) .0217(8) -.0045(7) -.0012(6) -.0074(7) C15 .0207(8) .0308(9) .0211(8) .0011(7) -.0025(6) .0014(7) C16 .0209(8) .0188(7) .0231(8) .0013(6) -.0022(6) .0013(6) C21 .0144(7) .0151(7) .0204(7) .0019(5) .0022(6) .0016(6) C22 .0182(7) .0212(7) .0233(8) -.0007(6) .0004(6) -.0001(6) C23 .0181(8) .0246(8) .0333(9) -.0043(6) .0017(7) .0003(7) C24 .0217(8) .0267(8) .0335(9) -.0024(7) .0091(7) .0062(7) C25 .0292(9) .0299(9) .0225(8) -.0016(7) .0068(7) .0020(7) C26 .0213(8) .0206(7) .0216(8) -.0007(6) .0020(6) -.0007(6) C31 .0168(7) .0143(6) .0181(7) -.0015(5) -.0020(6) -.0007(5) C32 .0201(8) .0210(7) .0199(8) .0000(6) .0012(6) -.0003(6) C33 .0282(9) .0241(8) .0183(8) -.0033(6) -.0006(7) .0030(6) C34 .0237(8) .0196(7) .0279(8) -.0008(6) -.0072(7) .0035(6) C35 .0192(8) .0212(8) .0286(9) .0034(6) -.0020(7) -.0006(6) C36 .0207(8) .0209(7) .0197(8) .0006(6) .0010(6) .0002(6) 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 . 2.1672(5) ? Ni Cl1 5_666 2.1672(5) ? Ni P 5_666 2.2439(5) ? Ni P . 2.2439(5) ? P C11 . 1.8212(16) ? P C31 . 1.8289(16) ? P C21 . 1.8318(16) ? Cl2 C10 . 1.766(3) ? Cl3 C10 . 1.760(3) ? C10 H101 . .92(3) ? C10 H102 . .98(4) ? C11 C12 . 1.391(2) ? C11 C16 . 1.404(2) ? C12 C13 . 1.400(2) ? C12 H12 . .91(2) ? C13 C14 . 1.387(3) ? C13 H13 . .93(2) ? C14 C15 . 1.393(3) ? C14 H14 . .95(2) ? C15 C16 . 1.390(2) ? C15 H15 . .91(2) ? C16 H16 . .90(2) ? C21 C26 . 1.399(2) ? C21 C22 . 1.402(2) ? C22 C23 . 1.392(2) ? C22 H22 . .99(2) ? C23 C24 . 1.391(3) ? C23 H23 . .92(2) ? C24 C25 . 1.388(3) ? C24 H24 . .96(2) ? C25 C26 . 1.395(2) ? C25 H25 . .95(3) ? C26 H26 . .90(2) ? C31 C32 . 1.400(2) ? C31 C36 . 1.402(2) ? C32 C33 . 1.396(2) ? C32 H32 . .92(2) ? C33 C34 . 1.390(3) ? C33 H33 . .96(2) ? C34 C35 . 1.387(3) ? C34 H34 . .93(2) ? C35 C36 . 1.392(2) ? C35 H35 . .93(2) ? C36 H36 . .92(2) ? _cod_database_code 2200566