#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005027.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_2005027 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1367 _journal_page_last 1369 _publ_section_title ; Butyldichlorophenyltin-1,2-Bis(diphenylphosphoryl)ethane (1/1) ; _chemical_formula_iupac ; [Sn Cl2(C4 H9)(C6 H5)(C26 H24 O2 P2)] ; _chemical_formula_moiety '[SnCl~2~(C~10~H~14~)] [P~2~O~2~(C~26~H~24~)]' _chemical_formula_sum 'C36 H38 Cl2 O2 P2 Sn' _chemical_formula_weight 754.19 _symmetry_cell_setting 'Triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P-1' _cell_length_a 9.1876(6) _cell_length_b 9.5930(10) _cell_length_c 11.0473(7) _cell_angle_alpha 78.839(8) _cell_angle_beta 65.036(5) _cell_angle_gamma 86.203(9) _cell_volume 865.9(2) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.446 _cell_measurement_temperature 300(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Sn1 1 .0000 .0000 .0000 .0648(2) Cl1 1 .07170(10) .17710(10) .11320(10) .0942(3) P1 1 -0.43154(8) .09398(9) .13676(7) .0496(2) O1 1 -0.2605(3) .0538(3) .0977(2) .0677(6) C1 .25 -.021(2) -0.106(2) .1870(10) .052(3) H1A .25 .085(2) -0.112(2) .1880(10) .078 H1B .25 -.089(2) -.053(2) .2560(10) .078 C2 .25 -.091(3) -0.256(2) .223(2) .098(6) H2A .25 -.026(3) -0.311(2) .155(2) .146 H2B .25 -0.199(3) -0.253(2) .228(2) .146 C3 .25 -.093(4) -0.326(2) .362(2) .110(10) H3A .25 .014(4) -0.320(2) .359(2) .164 H3B .25 -0.165(4) -0.274(2) .431(2) .164 C4 .25 -0.148(5) -0.480(2) .400(3) .18(2) H4A .25 -0.148(5) -0.521(2) .486(3) .267 H4B .25 -.075(5) -0.531(2) .332(3) .267 H4C .25 -0.254(5) -0.486(2) .404(3) .267 C1A .25 -.064(3) -0.162(3) .169(2) .065(7) H1A1 .25 -0.166(3) -0.139(3) .237(2) .098 H1A2 .25 -.080(3) -0.249(3) .143(2) .098 C2A .25 .053(2) -0.194(2) .236(2) .117(7) H2A1 .25 .072(2) -0.108(2) .261(2) .176 H2A2 .25 .155(2) -0.221(2) .170(2) .176 C3A .25 -.005(3) -0.312(3) .362(2) .130(10) H3A1 .25 .071(3) -0.388(3) .348(2) .192 H3A2 .25 -.010(3) -0.274(3) .439(2) .192 C4A .25 -0.172(4) -0.370(4) .395(5) .22(3) H4A1 .25 -0.204(4) -0.443(4) .474(5) .328 H4A2 .25 -0.167(4) -0.408(4) .320(5) .328 H4A3 .25 -0.248(4) -0.294(4) .411(5) .328 C1B .50 .0273(9) .1855(5) -0.1659(5) .059(3) C2B .50 -.0013(8) .3261(6) -0.1491(6) .083(2) H2B1 .50 -.0460(10) .3479(8) -.0624(6) .124 C3B .50 .0368(9) .4342(5) -0.2620(8) .107(4) H3B1 .50 .0180(10) .5283(5) -0.2510(10) .161 C4B .50 .1040(10) .4017(8) -0.3917(6) .102(6) H4B1 .50 .129(2) .4740(10) -0.4672(8) .154 C5B .50 .1320(10) .2611(9) -0.4085(5) .124(6) H5B .50 .177(2) .2390(10) -0.4953(5) .186 C6B .50 .0940(10) .1530(6) -0.2956(6) .084(2) H6B .50 .1130(10) .0589(7) -0.3069(9) .125 C7 .50 -0.5510(10) -.0187(9) .2908(6) .056(6) C8 .50 -0.7130(10) .0080(8) .3606(8) .082(4) H8 .50 -0.7600(10) .0840(10) .3250(10) .124 C9 .50 -0.8039(8) -.0790(9) .4834(8) .093(4) H9 .50 -0.9122(8) -.0610(10) .5300(10) .139 C10 .50 -0.7330(10) -0.1926(8) .5362(7) .075(6) H10 .50 -0.794(2) -0.2510(10) .6183(9) .113 C11 .50 -0.5710(10) -0.2193(8) .4664(9) .097(4) H11 .50 -0.524(2) -0.2950(10) .5020(10) .146 C12 .50 -0.4799(9) -0.1320(10) .3437(9) .082(4) H12 .50 -0.3720(10) -0.1500(10) .2970(10) .123 C13 .50 -0.447(2) .2690(10) .154(2) .056(3) C14 .50 -0.5890(10) .3440(10) .180(2) .083(4) H14 .50 -0.681(2) .300(2) .191(3) .125 C15 .50 -0.5920(10) .4870(10) .190(2) .097(4) H15 .50 -0.6860(10) .537(2) .207(2) .145 C16 .50 -0.4530(10) .5539(8) .1740(10) .090(4) H16 .50 -0.455(2) .6492(9) .181(2) .135 C17 .50 -0.3121(9) .4780(10) .1480(10) .095(4) H17 .50 -0.2200(10) .5230(10) .138(2) .142 C18 .50 -0.3090(10) .3360(10) .1380(10) .067(3) H18 .50 -0.2150(10) .2850(10) .121(2) .101 C7A .50 -0.5640(10) -.0179(8) .2935(6) .045(5) C8A .50 -0.7260(10) -.0406(9) .3300(9) .072(3) H8A .50 -0.773(2) .0030(10) .2730(10) .107 C9A .50 -0.8179(9) -0.1280(10) .4520(10) .094(4) H9A .50 -0.9260(10) -0.143(2) .4770(10) .140 C10A .50 -0.7480(10) -0.1920(10) .5382(7) .109(9) H10A .50 -0.809(2) -0.2500(10) .6201(9) .164 C11A .50 -0.5860(10) -0.1694(9) .5017(7) .082(3) H11A .50 -0.539(2) -0.2130(10) .5590(10) .123 C12A .50 -0.4935(8) -.0823(9) .3794(7) .063(2) H12A .50 -0.3850(8) -.0670(10) .3550(10) .095 C13A .50 -0.475(2) .2810(10) .162(2) .062(3) C14A .50 -0.624(2) .3380(10) .176(2) .080(3) H14A .50 -0.698(2) .284(2) .167(3) .120 C15A .50 -0.6600(10) .4740(10) .203(2) .102(4) H15A .50 -0.7590(10) .512(2) .213(2) .152 C16A .50 -0.5490(10) .5543(9) .2170(10) .100(4) H16A .50 -0.574(2) .6460(10) .235(2) .149 C17A .50 -0.4010(10) .4980(10) .2030(10) .093(4) H17A .50 -0.326(2) .551(2) .212(2) .139 C18A .50 -0.3640(10) .3610(10) .1760(10) .075(3) H18A .50 -0.2650(10) .323(2) .166(2) .113 C19 1 -0.5019(3) .0749(3) .0111(3) .0505(6) H19A 1 -0.6112(3) .1084(3) .0392(3) .076 H19B 1 -0.4361(3) .1348(3) -.0743(3) .076 _cod_database_code 2005027