#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200797.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_2200797 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first m533 _journal_page_last m534 _publ_section_title ; [Bis(diphenylphosphino)methane][\m,\h^2^-bis(trimethylstannyl)acetylene]- tetracarbonyldicobalt ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Zachwieja, Uwe' 'Preut, Hans' 'Mitchell, Terence' 'Zavgorodnii, Vladislav S.' 'Golosovskii, Andrei V.' 'Karpov, Maxim G.' _chemical_formula_sum 'C37 H40 Co2 O4 P2 Sn2' _chemical_formula_weight 965.87 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.012(3) _cell_length_b 13.761(2) _cell_length_c 18.126(4) _cell_angle_alpha 90.00 _cell_angle_beta 98.49(2) _cell_angle_gamma 90.00 _cell_volume 3950.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 291.0(10) _exptl_crystal_density_diffrn 1.624 _diffrn_ambient_temperature 291.0(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 Sn1 .193158(19) .18340(3) .656614(18) .05000(10) Uani d . 1 . . Sn Sn2 .46323(2) .15971(3) .760026(17) .05477(11) Uani d . 1 . . Sn Co1 .38724(3) .14064(4) .55660(3) .03985(14) Uani d . 1 . . Co Co2 .38246(3) .31459(4) .59499(3) .03782(13) Uani d . 1 . . Co P1 .30053(6) .15049(8) .44928(6) .0364(2) Uani d . 1 . . P P2 .31796(6) .36042(8) .48421(6) .0374(2) Uani d . 1 . . P O1 .5640(2) .1503(4) .5356(2) .0986(16) Uani d . 1 . . O O3 .3682(3) -.0609(3) .5990(2) .0874(12) Uani d . 1 . . O O5 .5627(2) .3603(3) .6211(2) .0827(12) Uani d . 1 . . O O6 .3101(3) .4638(3) .6794(2) .0910(13) Uani d . 1 . . O C1 .4941(3) .1439(4) .5415(3) .0628(14) Uani d . 1 . . C C2 .2429(2) .2670(3) .4460(2) .0373(9) Uani d . 1 . . C H2A .2195 .2827 .3949 .045 Uiso calc R 1 . . H H2B .1970 .2627 .4752 .045 Uiso calc R 1 . . H C3 .3755(3) .0177(4) .5801(3) .0578(12) Uani d . 1 . . C C5 .4920(3) .3454(3) .6079(3) .0509(11) Uani d . 1 . . C C6 .3394(3) .4056(4) .6465(2) .0521(11) Uani d . 1 . . C C7 .3116(2) .2040(3) .6199(2) .0382(9) Uani d . 1 . . C C8 .3898(3) .1960(3) .6570(2) .0421(9) Uani d . 1 . . C C9 .2067(4) .2284(5) .7704(3) .0851(18) Uani d . 1 . . C H9A .2468 .1872 .8000 .128 Uiso calc R 1 . . H H9B .1531 .2238 .7879 .128 Uiso calc R 1 . . H H9C .2261 .2944 .7744 .128 Uiso calc R 1 . . H C10 .1627(3) .0327(4) .6441(3) .0687(14) Uani d . 1 . . C H10A .1482 .0176 .5921 .103 Uiso calc R 1 . . H H10B .1157 .0182 .6695 .103 Uiso calc R 1 . . H H10C .2105 -.0055 .6651 .103 Uiso calc R 1 . . H C11 .0955(3) .2727(4) .5976(3) .0711(15) Uani d . 1 . . C H11A .1171 .3369 .5919 .107 Uiso calc R 1 . . H H11B .0488 .2760 .6252 .107 Uiso calc R 1 . . H H11C .0769 .2452 .5493 .107 Uiso calc R 1 . . H C12 .5897(3) .1339(5) .7425(4) .092(2) Uani d . 1 . . C H12A .5897 .1043 .6945 .138 Uiso calc R 1 . . H H12B .6168 .0913 .7806 .138 Uiso calc R 1 . . H H12C .6198 .1944 .7444 .138 Uiso calc R 1 . . H C13 .4582(5) .2781(5) .8348(4) .112(3) Uani d . 1 . . C H13A .4759 .3365 .8127 .169 Uiso calc R 1 . . H H13B .4950 .2652 .8806 .169 Uiso calc R 1 . . H H13C .4014 .2859 .8450 .169 Uiso calc R 1 . . H C14 .4105(4) .0339(4) .8038(3) .0823(17) Uani d . 1 . . C H14A .3641 .0526 .8287 .123 Uiso calc R 1 . . H H14B .4529 .0023 .8387 .123 Uiso calc R 1 . . H H14C .3908 -.0100 .7638 .123 Uiso calc R 1 . . H C21 .2178(3) .0580(3) .4361(2) .0439(10) Uani d . 1 . . C C22 .2428(3) -.0368(3) .4276(3) .0616(13) Uani d . 1 . . C H22 .2996 -.0508 .4276 .074 Uiso calc R 1 . . H C23 .1845(4) -.1108(4) .4191(3) .0832(19) Uani d . 1 . . C H23 .2020 -.1743 .4129 .100 Uiso calc R 1 . . H C24 .1009(4) -.0913(5) .4199(3) .0837(19) Uani d . 1 . . C H24 .0616 -.1414 .4137 .100 Uiso calc R 1 . . H C25 .0755(3) .0004(5) .4296(3) .0789(17) Uani d . 1 . . C H25 .0188 .0133 .4312 .095 Uiso calc R 1 . . H C26 .1338(3) .0760(4) .4372(3) .0568(12) Uani d . 1 . . C H26 .1157 .1394 .4431 .068 Uiso calc R 1 . . H C31 .3353(3) .1461(3) .3574(2) .0418(9) Uani d . 1 . . C C32 .2758(3) .1456(4) .2926(2) .0566(12) Uani d . 1 . . C H32 .2184 .1456 .2961 .068 Uiso calc R 1 . . H C33 .3023(4) .1452(4) .2237(3) .0710(15) Uani d . 1 . . C H33 .2627 .1443 .1806 .085 Uiso calc R 1 . . H C34 .3865(4) .1461(4) .2186(3) .0753(16) Uani d . 1 . . C H34 .4042 .1459 .1719 .090 Uiso calc R 1 . . H C35 .4441(4) .1473(4) .2806(3) .0750(16) Uani d . 1 . . C H35 .5013 .1494 .2767 .090 Uiso calc R 1 . . H C36 .4188(3) .1456(4) .3501(3) .0575(12) Uani d . 1 . . C H36 .4592 .1441 .3925 .069 Uiso calc R 1 . . H C41 .3772(3) .3863(3) .4080(2) .0421(9) Uani d . 1 . . C C42 .3366(3) .4164(4) .3387(2) .0546(11) Uani d . 1 . . C H42 .2783 .4251 .3313 .066 Uiso calc R 1 . . H C43 .3817(4) .4336(4) .2808(3) .0704(15) Uani d . 1 . . C H43 .3538 .4545 .2349 .084 Uiso calc R 1 . . H C44 .4675(4) .4201(4) .2904(3) .0706(15) Uani d . 1 . . C H44 .4974 .4304 .2509 .085 Uiso calc R 1 . . H C45 .5090(3) .3911(4) .3589(3) .0660(14) Uani d . 1 . . C H45 .5674 .3832 .3660 .079 Uiso calc R 1 . . H C46 .4640(3) .3738(4) .4173(3) .0524(11) Uani d . 1 . . C H46 .4923 .3536 .4632 .063 Uiso calc R 1 . . H C51 .2527(3) .4695(3) .4834(2) .0431(9) Uani d . 1 . . C C52 .2942(3) .5569(3) .4991(3) .0636(13) Uani d . 1 . . C H52 .3529 .5583 .5048 .076 Uiso calc R 1 . . H C53 .2507(5) .6419(4) .5063(3) .0796(18) Uani d . 1 . . C H53 .2796 .7002 .5160 .096 Uiso calc R 1 . . H C54 .1644(5) .6393(4) .4991(3) .0780(17) Uani d . 1 . . C H54 .1348 .6957 .5068 .094 Uiso calc R 1 . . H C55 .1214(4) .5552(4) .4808(3) .0712(15) Uani d . 1 . . C H55 .0626 .5550 .4733 .085 Uiso calc R 1 . . H C56 .1655(3) .4702(4) .4733(3) .0571(12) Uani d . 1 . . C H56 .1360 .4127 .4614 .068 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 Sn1 .04056(16) .0610(2) .05002(18) -.00602(14) .01182(13) .00162(15) Sn2 .0606(2) .0592(2) .03853(17) -.00040(16) -.01251(14) .00117(14) Co1 .0348(3) .0470(3) .0357(3) .0069(2) -.0018(2) -.0045(2) Co2 .0352(3) .0430(3) .0341(3) -.0035(2) .0015(2) -.0011(2) P1 .0318(5) .0405(6) .0355(5) -.0001(4) -.0001(4) -.0022(4) P2 .0357(5) .0406(6) .0349(5) -.0008(4) .0023(4) .0013(4) O1 .0362(19) .170(5) .089(3) .020(2) .0071(18) -.036(3) O3 .129(4) .053(2) .080(3) .013(2) .016(2) .008(2) O5 .0404(19) .097(3) .107(3) -.0188(19) -.0006(19) -.006(2) O6 .122(4) .089(3) .066(2) .020(3) .026(2) -.025(2) C1 .044(3) .089(4) .053(3) .010(3) -.001(2) -.018(3) C2 .0307(19) .043(2) .036(2) .0025(16) -.0009(15) .0007(17) C3 .067(3) .061(3) .043(2) .016(3) .000(2) -.005(2) C5 .050(3) .054(3) .047(2) -.003(2) .000(2) .001(2) C6 .060(3) .058(3) .038(2) -.002(2) .005(2) -.001(2) C7 .039(2) .041(2) .035(2) -.0033(17) .0087(16) -.0052(17) C8 .041(2) .050(2) .033(2) -.0010(18) -.0013(16) -.0020(18) C9 .091(4) .110(5) .061(3) -.014(4) .032(3) -.020(3) C10 .063(3) .070(3) .072(3) -.022(3) .006(3) .011(3) C11 .048(3) .078(4) .089(4) .011(3) .014(3) .000(3) C12 .055(3) .104(5) .107(5) .001(3) -.019(3) .016(4) C13 .133(6) .108(6) .084(5) -.001(5) -.025(4) -.043(4) C14 .099(4) .075(4) .075(4) .004(3) .018(3) .026(3) C21 .040(2) .050(3) .037(2) -.0080(19) -.0067(17) .0059(18) C22 .060(3) .050(3) .069(3) -.004(2) -.007(2) .003(2) C23 .101(5) .047(3) .093(4) -.018(3) -.016(4) .010(3) C24 .087(5) .082(5) .077(4) -.047(4) -.007(3) .013(3) C25 .049(3) .111(5) .073(4) -.032(3) -.002(2) .008(4) C26 .041(2) .067(3) .060(3) -.008(2) -.002(2) -.005(2) C31 .046(2) .042(2) .037(2) -.0007(18) .0024(17) -.0054(17) C32 .056(3) .071(3) .041(2) -.001(2) .000(2) -.002(2) C33 .099(4) .071(4) .038(3) -.008(3) -.006(3) -.008(2) C34 .101(5) .081(4) .049(3) -.007(3) .031(3) -.010(3) C35 .070(3) .099(5) .062(3) -.005(3) .028(3) -.019(3) C36 .051(3) .074(3) .048(3) .001(2) .010(2) -.009(2) C41 .043(2) .046(2) .038(2) -.0068(18) .0050(17) -.0049(18) C42 .053(3) .064(3) .044(2) -.005(2) .001(2) .009(2) C43 .084(4) .087(4) .040(3) -.006(3) .007(2) .013(3) C44 .077(4) .086(4) .054(3) -.010(3) .028(3) -.003(3) C45 .055(3) .086(4) .061(3) -.010(3) .023(2) -.007(3) C46 .048(2) .065(3) .046(3) -.008(2) .011(2) -.003(2) C51 .050(2) .044(2) .035(2) .0068(19) .0050(17) .0048(18) C52 .069(3) .047(3) .070(3) -.002(2) -.005(3) -.001(2) C53 .113(5) .043(3) .079(4) .008(3) .000(4) .002(3) C54 .111(5) .063(4) .066(4) .030(4) .030(3) .012(3) C55 .063(3) .080(4) .075(4) .021(3) .024(3) .020(3) C56 .053(3) .052(3) .068(3) .006(2) .017(2) .012(2) 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 Sn1 C7 . 2.119(4) ? Sn1 C9 . 2.133(5) ? Sn1 C10 . 2.135(5) ? Sn1 C11 . 2.146(5) ? Sn2 C8 . 2.115(4) ? Sn2 C12 . 2.126(6) ? Sn2 C13 . 2.129(6) ? Sn2 C14 . 2.131(5) ? Co1 C3 . 1.761(6) ? Co1 C1 . 1.772(5) ? Co1 C8 . 1.968(4) ? Co1 C7 . 1.989(4) ? Co1 P1 . 2.2208(12) ? Co1 Co2 . 2.4972(8) ? Co2 C6 . 1.762(5) ? Co2 C5 . 1.786(5) ? Co2 C8 . 1.975(4) ? Co2 C7 . 1.990(4) ? Co2 P2 . 2.2100(12) ? P1 C21 . 1.827(4) ? P1 C31 . 1.833(4) ? P1 C2 . 1.846(4) ? P2 C41 . 1.823(4) ? P2 C2 . 1.825(4) ? P2 C51 . 1.827(4) ? O1 C1 . 1.145(6) ? O3 C3 . 1.146(6) ? O5 C5 . 1.141(5) ? O6 C6 . 1.140(6) ? C2 H2A . .9700 ? C2 H2B . .9700 ? C7 C8 . 1.335(5) ? C9 H9A . .9600 ? C9 H9B . .9600 ? C9 H9C . .9600 ? C10 H10A . .9600 ? C10 H10B . .9600 ? C10 H10C . .9600 ? C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C21 C26 . 1.371(6) ? C21 C22 . 1.380(6) ? C22 C23 . 1.374(7) ? C22 H22 . .9300 ? C23 C24 . 1.367(9) ? C23 H23 . .9300 ? C24 C25 . 1.345(9) ? C24 H24 . .9300 ? C25 C26 . 1.391(7) ? C25 H25 . .9300 ? C26 H26 . .9300 ? C31 C36 . 1.362(6) ? C31 C32 . 1.400(6) ? C32 C33 . 1.377(7) ? C32 H32 . .9300 ? C33 C34 . 1.366(8) ? C33 H33 . .9300 ? C34 C35 . 1.345(8) ? C34 H34 . .9300 ? C35 C36 . 1.379(7) ? C35 H35 . .9300 ? C36 H36 . .9300 ? C41 C46 . 1.385(6) ? C41 C42 . 1.389(6) ? C42 C43 . 1.382(7) ? C42 H42 . .9300 ? C43 C44 . 1.371(7) ? C43 H43 . .9300 ? C44 C45 . 1.379(7) ? C44 H44 . .9300 ? C45 C46 . 1.386(6) ? C45 H45 . .9300 ? C46 H46 . .9300 ? C51 C56 . 1.382(6) ? C51 C52 . 1.384(6) ? C52 C53 . 1.377(7) ? C52 H52 . .9300 ? C53 C54 . 1.369(8) ? C53 H53 . .9300 ? C54 C55 . 1.363(8) ? C54 H54 . .9300 ? C55 C56 . 1.384(7) ? C55 H55 . .9300 ? C56 H56 . .9300 ? _cod_database_code 2200797