#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200050.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_2200050 loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Burrell, Anthony K.' 'Kubas, Gregory J.' _publ_section_title ; [TcCl(CS)(dppe)~2~].C~6~H~6~ ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m23 _journal_page_last m24 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Tc Cl (C46 H42 P4) (C S)], C6 H6' _chemical_formula_moiety 'C53 H48 Cl P4 S Tc, C6 H6' _chemical_formula_sum 'C59 H54 Cl P4 S Tc' _chemical_formula_weight 1053.3 _chemical_name_common ; chlorobis[1,2-ethanediylbis(diphenylphosphine)-P,P'](thiocarbonyl-C)technetium ; _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.185(6) _cell_angle_beta 72.620(9) _cell_angle_gamma 83.849(8) _cell_formula_units_Z 1 _cell_length_a 10.3872(10) _cell_length_b 10.5518(9) _cell_length_c 12.8953(11) _cell_measurement_temperature 203 _cell_volume 1243.3(2) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.41 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200050 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 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 Tc .02260(10) .01400(10) .01560(10) .00160(10) -.00450(10) -.00690(10) Cl .0068(5) .0253(5) .0216(5) .0012(4) .0020(4) -.0111(4) S .0477(10) .0352(7) .0423(8) .0055(7) -.0184(7) -.0162(6) P1 .0372(3) .0155(2) .0180(2) .0028(2) -.0074(2) -.0064(2) P2 .0351(3) .0178(2) .0198(2) .0020(2) -.0074(2) -.0104(2) C1 .025(3) .019(2) .0167(18) .0035(18) .0003(18) -.0075(14) C2 .0439(13) .0178(10) .0239(10) -.0027(9) -.0068(9) -.0069(8) C3 .0531(15) .0175(10) .0276(10) -.0014(9) -.0112(10) -.0110(8) C11 .0421(13) .0206(10) .0205(9) .0084(9) -.0079(9) -.0065(7) C12 .0430(13) .0277(11) .0244(10) .0096(9) -.0088(9) -.0090(8) C13 .0399(14) .0423(14) .0330(12) .0097(11) -.0074(10) -.0108(10) C14 .0478(16) .0432(15) .0417(14) .0215(13) -.0066(12) -.0099(12) C15 .0648(19) .0289(13) .0430(14) .0195(12) -.0105(13) -.0129(11) C16 .0571(16) .0217(11) .0336(12) .0082(10) -.0141(11) -.0088(9) C21 .0405(12) .0190(9) .0192(9) -.0016(8) -.0074(8) -.0071(7) C22 .0449(13) .0241(11) .0245(10) -.0004(9) -.0110(9) -.0073(8) C23 .0600(16) .0319(12) .0233(10) -.0052(11) -.0150(10) -.0077(9) C24 .0627(17) .0359(13) .0217(10) -.0076(12) -.0062(11) -.0131(9) C25 .0508(15) .0346(13) .0276(11) -.0001(11) -.0030(10) -.0167(9) C26 .0454(13) .0245(11) .0227(10) .0007(9) -.0082(9) -.0097(8) C31 .0369(12) .0248(10) .0274(10) .0031(9) -.0115(9) -.0163(8) C32 .0433(14) .0415(14) .0346(12) -.0055(11) -.0100(10) -.0194(10) C33 .0409(15) .069(2) .0515(16) -.0104(14) -.0143(13) -.0289(15) C34 .0490(17) .0590(18) .0609(18) .0065(14) -.0316(14) -.0310(15) C35 .0582(17) .0338(13) .0401(13) .0075(11) -.0256(12) -.0181(10) C36 .0419(13) .0232(10) .0316(11) .0027(9) -.0126(9) -.0142(8) C41 .0363(11) .0181(9) .0240(9) .0038(8) -.0080(8) -.0115(7) C42 .0445(14) .0334(13) .0411(13) .0114(10) -.0201(11) -.0249(10) C43 .0411(14) .0410(14) .0580(16) .0133(11) -.0219(12) -.0319(13) C44 .0425(14) .0404(14) .0464(14) .0100(11) -.0073(11) -.0289(12) C45 .0480(14) .0389(13) .0300(11) .0087(11) -.0107(10) -.0226(10) C46 .0375(12) .0303(11) .0285(10) .0050(9) -.0107(9) -.0169(9) C4 .0409(14) .0519(16) .0345(12) .0062(12) -.0082(11) -.0223(11) C5 .0479(15) .0381(14) .0352(13) -.0087(11) .0064(11) -.0127(11) C6 .0330(13) .0497(16) .0444(14) -.0056(11) .0010(11) -.0287(12) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_type_symbol Tc .50000 .50000 .50000 .01730(10) Uani 1.000 Tc Cl .75417(15) .53209(10) .42117(9) .0187(3) Uani .500 Cl S .82814(19) .54534(14) .38815(14) .0403(5) Uani .500 S P1 .50547(6) .28557(5) .66006(4) .02380(10) Uani 1.000 P P2 .47604(6) .34126(5) .41108(4) .02340(10) Uani 1.000 P C1 .6819(6) .5223(4) .4388(4) .0217(13) Uani .500 C C2 .3945(2) .1657(2) .65327(18) .0292(6) Uani 1.000 C C3 .4283(3) .1669(2) .52893(19) .0318(7) Uani 1.000 C C11 .6678(2) .1988(2) .65647(18) .0290(6) Uani 1.000 C C12 .7765(3) .2720(2) .64891(19) .0328(7) Uani 1.000 C C13 .9039(3) .2145(3) .6407(2) .0409(8) Uani 1.000 C C14 .9250(3) .0846(3) .6380(2) .0493(9) Uani 1.000 C C15 .8189(3) .0105(3) .6456(2) .0484(9) Uani 1.000 C C16 .6902(3) .0661(2) .6555(2) .0383(8) Uani 1.000 C C21 .4395(2) .2713(2) .81309(17) .0263(6) Uani 1.000 C C22 .4978(3) .1849(2) .90040(19) .0314(7) Uani 1.000 C C23 .4453(3) .1789(3) 1.0151(2) .0380(7) Uani 1.000 C C24 .3369(3) .2583(3) 1.0437(2) .0400(8) Uani 1.000 C C25 .2783(3) .3448(3) .9576(2) .0379(8) Uani 1.000 C C26 .3294(2) .3510(2) .84316(18) .0309(7) Uani 1.000 C C31 .3444(2) .3826(2) .33554(18) .0273(6) Uani 1.000 C C32 .2117(3) .3376(3) .3960(2) .0379(8) Uani 1.000 C C33 .1093(3) .3826(3) .3423(3) .0506(10) Uani 1.000 C C34 .1369(3) .4723(3) .2267(3) .0503(10) Uani 1.000 C C35 .2682(3) .5164(3) .1640(2) .0405(8) Uani 1.000 C C36 .3716(3) .4729(2) .2187(2) .0306(7) Uani 1.000 C C41 .6189(2) .2905(2) .31130(18) .0254(6) Uani 1.000 C C42 .7438(3) .2744(2) .3342(2) .0352(8) Uani 1.000 C C43 .8540(3) .2272(3) .2669(3) .0416(8) Uani 1.000 C C44 .8413(3) .1951(3) .1755(2) .0411(8) Uani 1.000 C C45 .7178(3) .2088(3) .1534(2) .0366(7) Uani 1.000 C C46 .6066(2) .2554(2) .22063(19) .0303(6) Uani 1.000 C C4 -.0839(3) .0777(3) .9337(2) .0415(8) Uani 1.000 C C5 .0473(3) .1214(3) .9081(2) .0442(8) Uani 1.000 C C6 .1307(3) .0434(3) .9740(2) .0412(8) Uani 1.000 C H2A .40530 .07350 .70710 .0350 Uiso 1.000 H H2B .30120 .19200 .67710 .0350 Uiso 1.000 H H3A .35080 .13270 .52010 .0380 Uiso 1.000 H H3B .50240 .10450 .51860 .0380 Uiso 1.000 H H12 .76340 .36040 .64940 .0390 Uiso 1.000 H H13 .97530 .26380 .63700 .0490 Uiso 1.000 H H14 1.01080 .04690 .63100 .0590 Uiso 1.000 H H15 .83340 -.07740 .64420 .0580 Uiso 1.000 H H16 .61890 .01500 .66140 .0460 Uiso 1.000 H H22 .57160 .13150 .88190 .0380 Uiso 1.000 H H23 .48390 .12060 1.07290 .0460 Uiso 1.000 H H24 .30280 .25400 1.12040 .0480 Uiso 1.000 H H25 .20510 .39860 .97670 .0450 Uiso 1.000 H H26 .28970 .40890 .78590 .0370 Uiso 1.000 H H32 .19170 .27650 .47360 .0460 Uiso 1.000 H H33 .02120 .35220 .38420 .0610 Uiso 1.000 H H34 .06760 .50290 .19120 .0600 Uiso 1.000 H H35 .28770 .57490 .08560 .0490 Uiso 1.000 H H36 .45930 .50440 .17670 .0370 Uiso 1.000 H H42 .75350 .29550 .39510 .0420 Uiso 1.000 H H43 .93680 .21690 .28320 .0500 Uiso 1.000 H H44 .91540 .16480 .12980 .0490 Uiso 1.000 H H45 .70850 .18670 .09290 .0440 Uiso 1.000 H H46 .52360 .26330 .20510 .0360 Uiso 1.000 H H4 -.13990 .13000 .88870 .0500 Uiso 1.000 H H5 .07900 .20360 .84620 .0530 Uiso 1.000 H H6 .21880 .07270 .95620 .0490 Uiso 1.000 H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Tc Cl . . 2.538(2) yes Tc P1 . . 2.4091(6) yes Tc P2 . . 2.4355(6) yes Tc C1 . . 1.819(6) yes S C1 . . 1.468(7) yes P1 C2 . . 1.842(2) no P1 C11 . . 1.827(2) no P1 C21 . . 1.836(2) no P2 C3 . . 1.875(2) no P2 C31 . . 1.830(2) no P2 C41 . . 1.835(2) no C2 C3 . . 1.531(3) no C11 C12 . . 1.394(4) no C11 C16 . . 1.399(3) no C12 C13 . . 1.387(4) no C13 C14 . . 1.377(5) no C14 C15 . . 1.377(5) no C15 C16 . . 1.391(4) no C21 C22 . . 1.399(3) no C21 C26 . . 1.395(3) no C22 C23 . . 1.394(3) no C23 C24 . . 1.377(5) no C24 C25 . . 1.391(4) no C25 C26 . . 1.389(3) no C31 C32 . . 1.394(4) no C31 C36 . . 1.396(3) no C32 C33 . . 1.383(5) no C33 C34 . . 1.382(5) no C34 C35 . . 1.384(5) no C35 C36 . . 1.399(4) no C41 C42 . . 1.394(4) no C41 C46 . . 1.398(3) no C42 C43 . . 1.390(4) no C43 C44 . . 1.390(4) no C44 C45 . . 1.376(5) no C45 C46 . . 1.392(4) no C2 H2A . . .97 no C2 H2B . . .97 no C3 H3A . . .97 no C3 H3B . . .97 no C12 H12 . . .93 no C13 H13 . . .93 no C14 H14 . . .93 no C15 H15 . . .93 no C16 H16 . . .93 no C22 H22 . . .93 no C23 H23 . . .93 no C24 H24 . . .93 no C25 H25 . . .93 no C26 H26 . . .93 no C32 H32 . . .93 no C33 H33 . . .93 no C34 H34 . . .93 no C35 H35 . . .93 no C36 H36 . . .93 no C42 H42 . . .93 no C43 H43 . . .93 no C44 H44 . . .93 no C45 H45 . . .93 no C46 H46 . . .93 no C4 C5 . . 1.388(5) no C4 C6 . 2_557 1.376(4) no C5 C6 . . 1.376(4) no C4 H4 . . .93 no C5 H5 . . .93 no C6 H6 . . .93 no