#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004913.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_2004913 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1084 _journal_page_last 1086 _publ_section_title ; Tricarbonyl(cyclopentadienyl)(selenotriphenylphosphonium)tungsten(I) Perchlorate, [W(C~5~H~5~)(C~18~H~15~PSe)(CO)~3~](ClO~4~) ; _chemical_formula_iupac '[W (C5 H5) (C18 H15 P Se) (C O)3] (Cl O4)' _chemical_formula_moiety '(C26 H20 O3 P Se W)+ (Cl O4)-' _chemical_formula_sum 'C26 H20 Cl O7 P Se W' _chemical_formula_weight 773.65 _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' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 10.6262(10) _cell_length_b 18.101(2) _cell_length_c 14.1962(14) _cell_angle_alpha 90.00 _cell_angle_beta 107.376(8) _cell_angle_gamma 90.00 _cell_volume 2606.0(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.972 _cell_measurement_temperature 173(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 W1 1 .01576(2) .066638(11) .21876(2) .01727(6) Se1 1 .27267(5) .03773(3) .28051(4) .02132(13) P 1 .38984(13) .13675(7) .27591(10) .0166(3) Cl 1 .7095(2) -0.12650(8) .32729(12) .0430(4) O11 1 .6340(4) -.0730(2) .2607(3) .0494(12) O12 1 .8420(4) -0.1035(3) .3688(4) .0576(14) O13 1 .7036(7) -0.1932(3) .2790(6) .152(4) O14 1 .6550(6) -0.1312(5) .4078(5) .132(3) C1 1 -0.1271(6) .0459(3) .0962(5) .0326(14) O1 1 -0.2112(5) .0342(2) .0251(3) .0564(14) C2 1 .0239(6) -.0443(3) .2029(4) .0307(14) O2 1 .0177(4) -0.1062(2) .1972(3) .0404(11) C3 1 .0672(5) .1180(3) .1108(4) .0267(13) O3 1 .0880(4) .1477(2) .0459(3) .0423(11) C11 1 -.0256(5) .0559(3) .3709(4) .0285(13) H11 1 -.0049(5) .0116(3) .4083(4) .034 C12 1 .0567(5) .1187(3) .3803(4) .0270(12) H12 1 .1419(5) .1242(3) .4262(4) .032 C13 1 -.0091(5) .1718(3) .3099(4) .0242(12) H13 1 .0245(5) .2187(3) .2993(4) .029 C14 1 -0.1337(5) .1427(3) .2582(4) .0284(13) H14 1 -0.1990(5) .1669(3) .2069(4) .034 C15 1 -0.1450(5) .0714(3) .2953(4) .0283(12) H15 1 -0.2191(5) .0395(3) .2737(4) .034 C111 1 .5431(5) .1293(3) .3728(4) .0183(11) C112 1 .5912(5) .0612(3) .4146(4) .0251(12) H112 1 .5405(5) .0175(3) .3954(4) .030 C113 1 .7154(5) .0586(3) .4852(4) .0314(13) H113 1 .7491(5) .0126(3) .5143(4) .038 C114 1 .7411(5) .1883(3) .4709(4) .0309(13) H114 1 .7932(5) .2315(3) .4900(4) .037 C115 1 .7884(5) .1209(4) .5129(4) .0338(14) H115 1 .8723(5) .1183(4) .5612(4) .041 C116 1 .6199(5) .1930(3) .4022(4) .0251(12) H116 1 .5876(5) .2395(3) .3744(4) .030 C121 1 .4306(5) .1458(3) .1607(4) .0197(11) C122 1 .3870(6) .0941(3) .0881(4) .0338(14) H122 1 .3385(6) .0524(3) .0987(4) .041 C123 1 .4137(6) .1027(4) -.0012(4) .041(2) H123 1 .3822(6) .0673(4) -.0522(4) .049 C124 1 .4851(5) .1620(3) -.0158(4) .0336(14) H124 1 .5020(5) .1683(3) -.0774(4) .040 C125 1 .5322(5) .2122(3) .0580(4) .0266(12) H125 1 .5846(5) .2522(3) .0481(4) .032 C126 1 .5049(5) .2056(3) .1468(4) .0244(12) H126 1 .5363(5) .2414(3) .1974(4) .029 C131 1 .3134(5) .2209(3) .2958(4) .0183(11) C132 1 .2435(5) .2653(3) .2177(4) .0208(11) H132 1 .2393(5) .2520(3) .1521(4) .025 C133 1 .1802(5) .3284(3) .2339(4) .0287(13) H133 1 .1306(5) .3576(3) .1801(4) .034 C134 1 .1904(5) .3485(3) .3306(5) .0310(13) H134 1 .1494(5) .3926(3) .3426(5) .037 C135 1 .2592(5) .3052(3) .4092(4) .0246(12) H135 1 .2648(5) .3194(3) .4748(4) .030 C136 1 .3195(5) .2413(3) .3923(4) .0216(11) H136 1 .3654(5) .2110(3) .4462(4) .026