#------------------------------------------------------------------------------ #$Date: 2022-10-03 15:40:12 +0100 (Mon, 03 Oct 2022) $ #$Revision: 278324 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000613.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000613 loop_ _publ_author_name 'Litster, S. A.' 'Redhouse, A. D.' 'Simpson, S. J.' _publ_section_title ;Structure of [1,3-bis(diphenylphosphino)propane](\h^5^-cyclopentadienyl)hydridoruthenium(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1661 _journal_page_last 1663 _journal_paper_doi 10.1107/S010827019200132X _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C32 H32 P2 Ru' _chemical_formula_weight 579.6 _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 102.980(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.188(2) _cell_length_b 19.307(3) _cell_length_c 15.545(3) _cell_volume 2687.1(9) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu 0.707 _exptl_crystal_density_diffrn 1.43 _exptl_crystal_F_000 1192 _cod_data_source_file li0120.cif _cod_data_source_block li0120a _cod_original_cell_volume 2687.0(8) _cod_original_sg_symbol_H-M 'P 21/n' _cod_original_formula_sum 'C32 H32 P2 Ru1' _cod_database_code 2000613 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x+1/2,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ru(1) .12530(10) .13120(10) .29510(10) .0270(10) C(6) -.0512(6) .0038(3) .1097(3) .032(2) C(7) .0030(6) -.0277(3) .2023(3) .030(2) C(8) -.1319(5) .0723(2) .1085(3) .032(2) P(1) -.00990(10) .14310(10) .15860(10) .0270(10) C(11) -.1381(5) .2172(2) .1494(3) .031(2) C(12) -.2800(6) .2104(3) .1642(4) .048(2) C(13) -.3704(7) .2674(4) .1682(4) .062(3) C(14) -.3155(8) .3325(3) .1598(4) .060(3) C(15) -.1754(7) .3413(3) .1457(4) .050(2) C(16) -.0876(6) .2841(3) .1399(3) .041(2) C(21) .0896(5) .1598(2) .0703(3) .0250(10) C(22) .0184(6) .1824(2) -.0137(3) .030(2) C(23) .0968(6) .1908(2) -.0789(3) .037(2) C(24) .2483(7) .1773(3) -.0614(3) .041(2) C(25) .3209(6) .1549(3) .0212(4) .041(2) C(26) .2421(6) .1464(3) .0865(3) .034(2) P(2) .15900(10) .01820(10) .27490(10) .0260(10) C(31) .1888(5) -.0382(2) .3734(3) .028(2) C(32) .2329(6) -.1065(3) .3711(3) .042(2) C(33) .2498(7) -.1492(3) .4449(4) .051(2) C(34) .2224(7) -.1233(3) .5212(4) .055(2) C(35) .1787(8) -.0553(3) .5249(4) .061(3) C(36) .1639(7) -.0129(3) .4513(3) .047(2) C(41) .3195(5) -.0084(2) .2301(3) .028(2) C(42) .3110(6) -.0527(3) .1585(3) .036(2) C(43) .4367(6) -.0660(3) .1259(3) .045(2) C(44) .5724(6) -.0373(3) .1643(4) .043(2) C(45) .5833(6) .0053(3) .2357(4) .043(2) C(46) .4584(6) .0193(3) .2685(3) .034(2) C(1) .1804(8) .1907(3) .4228(4) .056(3) C(2) .1375(7) .2375(3) .3514(4) .053(2) C(3) .2436(7) .2325(3) .2997(4) .049(2) C(4) .3501(7) .1837(3) .3360(4) .048(2) C(5) .3111(7) .1570(3) .4130(3) .047(2) H(10) -.019(5) .105(2) .320(3) ? H(6C) -.110(5) -.031(2) .073(3) ? H(6D) .031(5) .009(2) .086(3) ? H(7C) .034(5) -.077(2) .198(3) ? H(7D) -.073(5) -.027(2) .233(3) ? H(8C) -.211(5) .068(2) .144(3) ? H(8D) -.182(5) .087(2) .049(3) ? H(12A) -.322(6) .171(3) .172(3) ? H(13A) -.467(6) .258(3) .179(4) ? H(14A) -.370(6) .373(3) .164(2) ? H(15B) -.140(6) .383(3) .136(3) ? H(16B) .009(5) .291(2) .127(3) ? H(22A) -.086(5) .193(2) -.028(3) ? H(23A) .039(5) .205(2) -.138(3) ? H(24A) .301(5) .183(2) -.102(3) ? H(25A) .418(5) .148(2) .031(3) ? H(26A) .285(5) .138(3) .133(3) ? H(32A) .246(5) -.123(2) .317(3) ? H(33B) .281(6) -.193(3) .444(3) ? H(34A) .235(6) -.149(3) .568(3) ? H(35A) .156(6) -.036(3) .572(3) ? H(36A) .139(6) .028(2) .454(3) ? H(42B) .211(5) -.073(2) .126(3) ? H(43A) .425(5) -.099(2) .080(3) ? H(44A) .645(6) -.051(3) .143(3) ? H(45B) .665(5) .028(3) .262(3) ? H(46A) .476(5) .046(2) .321(3) ? H(1A) .127(7) .180(3) .457(4) ? H(2A) .047(6) .266(3) .343(3) ? H(3A) .242(6) .259(3) .249(3) ? H(4A) .432(6) .169(3) .317(3) ? H(5A) .360(6) .123(2) .448(3) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle P(2) C(31) C(36) 119.8(4) C(31) C(32) C(33) 121.5(5) C(33) C(34) C(35) 120.0(5) C(31) C(36) C(35) 120.8(5) P(2) C(41) C(46) 117.9(3) C(41) C(42) C(43) 120.3(4) C(43) C(44) C(45) 119.3(6) C(41) C(46) C(45) 121.7(5) Ru(1) C(1) C(5) 72.3(3) Ru(1) C(2) C(1) 72.6(3) C(1) C(2) C(3) 107.4(5) Ru(1) C(3) C(4) 73.2(3) Ru(1) C(4) C(3) 70.9(3) C(3) C(4) C(5) 107.6(6) Ru(1) C(5) C(4) 71.6(3) H(10) Ru(1) P(1) 87.0(15) P(1) Ru(1) P(2) 91.90(10) P(1) Ru(1) C(1) 139.3(2) H(10) Ru(1) C(2) 9.7(16) P(2) Ru(1) C(2) 163.60(10) H(10) Ru(1) C(3) 135.5(16) P(2) Ru(1) C(3) 141.1(2) C(2) Ru(1) C(3) 36.6(2) P(1) Ru(1) C(4) 120.3(2) C(1) Ru(1) C(4) 60.8(2) C(3) Ru(1) C(4) 35.9(2) P(1) Ru(1) C(5) 155.7(2) C(1) Ru(1) C(5) 36.3(2) C(3) Ru(1) C(5) 60.5(2) C(7) C(6) C(8) 114.2(4) C(6) C(8) P(1) 113.3(3) Ru(1) P(1) C(11) 111.50(10) Ru(1) P(1) C(21) 117.80(10) C(11) P(1) C(21) 102.9(2) P(1) C(11) C(16) 120.5(4) C(11) C(12) C(13) 121.9(5) C(13) C(14) C(15) 120.7(6) C(11) C(16) C(15) 121.5(5) P(1) C(21) C(26) 118.8(3) C(21) C(22) C(23) 120.9(5) C(23) C(24) C(25) 119.9(6) C(21) C(26) C(25) 121.1(4) Ru(1) P(2) C(31) 117.30(10) Ru(1) P(2) C(41) 118.30(10) C(31) P(2) C(41) 99.6(2) C(32) C(31) C(36) 118.1(4) C(32) C(33) C(34) 119.4(5) C(34) C(35) C(36) 120.2(6) P(2) C(41) C(42) 124.7(4) C(42) C(41) C(46) 117.4(5) C(42) C(43) C(44) 121.1(5) C(44) C(45) C(46) 120.1(5) Ru(1) C(1) C(2) 70.5(3) C(2) C(1) C(5) 107.7(6) Ru(1) C(2) C(3) 71.9(3) Ru(1) C(3) C(2) 71.5(3) C(2) C(3) C(4) 109.4(5) Ru(1) C(4) C(5) 71.8(3) Ru(1) C(5) C(1) 71.4(3) C(1) C(5) C(4) 107.9(5) H(10) Ru(1) P(2) 82.8(16) H(10) Ru(1) C(1) 88.7(16) P(2) Ru(1) C(1) 127.6(2) P(1) Ru(1) C(2) 104.50(10) C(1) Ru(1) C(2) 36.9(2) P(1) Ru(1) C(3) 96.00(10) C(1) Ru(1) C(3) 60.9(2) H(10) Ru(1) C(4) 148.7(15) P(2) Ru(1) C(4) 109.30(10) C(2) Ru(1) C(4) 60.9(2) H(10) Ru(1) C(5) 113.6(15) P(2) Ru(1) C(5) 103.00(10) C(2) Ru(1) C(5) 61.0(2) C(4) Ru(1) C(5) 36.6(2) C(6) C(7) P(2) 115.3(3) Ru(1) P(1) C(8) 119.2(2) C(8) P(1) C(11) 103.2(2) C(8) P(1) C(21) 100.0(2) P(1) C(11) C(12) 121.7(4) C(12) C(11) C(16) 117.2(5) C(12) C(13) C(14) 119.0(6) C(14) C(15) C(16) 119.7(6) P(1) C(21) C(22) 123.1(4) C(22) C(21) C(26) 118.1(5) C(22) C(23) C(24) 120.1(4) C(24) C(25) C(26) 119.9(5) Ru(1) P(2) C(7) 116.2(2) C(7) P(2) C(31) 100.0(2) C(7) P(2) C(41) 102.3(2) P(2) C(31) C(32) 122.1(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru(1) H(10) 1.55(5) Ru(1) P(2) 2.2360(10) Ru(1) C(2) 2.225(5) Ru(1) C(4) 2.259(6) C(6) C(7) 1.539(6) C(7) P(2) 1.840(5) P(1) C(11) 1.838(5) C(11) C(12) 1.380(8) C(12) C(13) 1.390(9) C(14) C(15) 1.364(10) C(21) C(22) 1.393(6) C(22) C(23) 1.379(8) C(24) C(25) 1.377(7) P(2) C(31) 1.849(4) C(31) C(32) 1.382(7) C(32) C(33) 1.392(8) C(34) C(35) 1.377(9) C(41) C(42) 1.392(7) C(42) C(43) 1.385(8) C(44) C(45) 1.368(8) C(1) C(2) 1.417(8) C(2) C(3) 1.400(10) C(4) C(5) 1.420(9) Ru(1) P(1) 2.2170(10) Ru(1) C(1) 2.251(6) Ru(1) C(3) 2.230(6) Ru(1) C(5) 2.262(5) C(6) C(8) 1.515(7) C(8) P(1) 1.826(5) P(1) C(21) 1.840(5) C(11) C(16) 1.391(7) C(13) C(14) 1.371(10) C(15) C(16) 1.383(8) C(21) C(26) 1.391(7) C(23) C(24) 1.382(8) C(25) C(26) 1.382(8) P(2) C(41) 1.839(5) C(31) C(36) 1.372(7) C(33) C(34) 1.362(9) C(35) C(36) 1.389(8) C(41) C(46) 1.389(6) C(43) C(44) 1.372(8) C(45) C(46) 1.382(8) C(1) C(5) 1.404(9) C(3) C(4) 1.385(8)