#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004911.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_2004911 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1164 _journal_page_last 1166 _publ_section_title ; Bis(tetraphenylphosphonium) Tetrachlorodioxouranate(VI) Dichloromethane Solvate ; _chemical_formula_iupac '(C24 H20 P1)2 [U1 O2 Cl4], C1 H2 Cl2' _chemical_formula_moiety '2C24 H20 P 1+ , Cl4 O2 U 2- , C H2 Cl2' _chemical_formula_sum 'C49 H42 Cl6 O2 P2 U1' _chemical_formula_weight 1175.57 _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 11.755(8) _cell_length_b 14.521(3) _cell_length_c 15.884(5) _cell_angle_alpha 89.3330(10) _cell_angle_beta 77.7150(10) _cell_angle_gamma 67.0270(10) _cell_volume 2431.36 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.61 _exptl_crystal_density_meas 'not measured' _cell_measurement_temperature 298 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 U1 1 0 0 0 .0428 U2 1 0 .5 .5 .0414 Cl1 1 -0.1021(4) -.0869(4) .1263(3) .0764 Cl2 1 .2158(5) -.0678(4) .0550(3) .0758 Cl3 1 .1827(4) .3841(3) .3693(3) .0655 Cl4 1 -0.1692(5) .5368(4) .4008(3) .0763 Cl5 1 .5353(6) .2414(6) .4299(5) .1260 Cl6 1 .5759(6) .4243(5) .3944(5) .1093 P1 1 -0.2365(4) .4456(3) .0578(3) .0439 P2 1 .2461(4) .0132(3) .3651(3) .0495 O1 1 -.0580(10) .1112(8) .0663(8) .0777 O2 1 .0300(10) .6055(9) .4629(7) .0734 C1 1 -0.3570(10) .4050(10) .1144(6) .0483 C2 1 -0.3140(10) .3040(10) .1252(6) .0476 C3 1 -0.4010(10) .2660(10) .1703(7) .0682 C4 1 -0.5240(10) .3280(10) .2030(7) .0647 C5 1 -0.5640(10) .4280(10) .1927(7) .0629 C6 1 -0.4800(10) .4680(10) .1477(7) .0593 C7 1 -0.2960(10) .5790(10) .0705(7) .0547 C8 1 -0.2550(10) .6300(10) .1222(8) .0627 C9 1 -0.3130(10) .7330(10) .1336(8) .0675 C10 1 -0.4100(10) .7870(10) .0977(9) .0784 C11 1 -0.4530(10) .7370(10) .0460(9) .0754 C12 1 -0.3950(10) .6320(10) .0322(8) .0639 C13 1 -0.1935(9) .4080(10) -.0565(8) .0428 C14 1 -0.2140(10) .3265(9) -.0890(10) .0379 C15 1 -0.1720(10) .2950(10) -0.1750(10) .0639 C16 1 -0.1080(10) .3430(10) -0.2280(10) .0618 C17 1 -.0860(10) .4230(10) -0.1980(10) .0657 C18 1 -0.1300(10) .4550(10) -0.1120(10) .0595 C19 1 -.0990(10) .3879(8) .0997(9) .0383 C20 1 -0.101(2) .4069(9) .1840(10) .0565 C21 1 .0030(10) .3619(9) .2180(10) .0556 C22 1 .1160(10) .2930(10) .1660(10) .0487 C23 1 .1190(10) .2733(9) .0810(10) .0606 C24 1 .0120(10) .3193(9) .0470(10) .0595 C25 1 .0940(10) .0820(10) .3470(9) .0584 C26 1 .048(2) .0460(10) .2874(8) .0710 C27 1 -.0670(10) .1020(10) .2719(9) .0651 C28 1 -0.141(2) .1950(10) .3130(9) .0660 C29 1 -.0990(10) .2350(10) .3731(9) .0538 C30 1 .0200(10) .1790(10) .3909(8) .0525 C31 1 .3640(10) .0314(6) .2809(9) .0577 C32 1 .4810(10) .0168(7) .2920(10) .0709 C33 1 .5730(10) .0236(7) .2260(10) .0702 C34 1 .5450(10) .0455(6) .1460(10) .0597 C35 1 .427(2) .0615(7) .1300(10) .0608 C36 1 .3370(10) .0527(6) .1991(9) .0619 C37 1 .276(2) -0.1160(10) .3644(7) .0661 C38 1 .177(2) -0.1460(10) .4004(7) .0707 C39 1 .204(2) -0.2510(10) .4024(7) .0728 C40 1 .322(2) -0.318(2) .3708(8) .0902 C41 1 .420(2) -0.291(2) .3360(8) .0988 C42 1 .397(2) -0.1870(10) .3317(7) .0921 C43 1 .2532(9) .0580(10) .4700(10) .0491 C44 1 .2747(8) .1460(10) .4750(10) .0577 C45 1 .2603(9) .1880(10) .5570(10) .0649 C46 1 .2261(9) .1440(10) .6300(10) .0810 C47 1 .2062(9) .0580(10) .6220(10) .0692 C48 1 .2188(8) .0130(10) .5420(10) .0658 C51 1 .468(2) .370(2) .4380(10) .0882 H21 1 -0.2237 .2585 .1013 .0526 H31 1 -0.3716 .1930 .1782 .0678 H41 1 -0.5845 .2997 .2343 .0688 H51 1 -0.6543 .4731 .2173 .0603 H61 1 -0.5094 .5419 .1405 .0591 H81 1 -0.1854 .5926 .1517 .0635 H91 1 -0.2822 .7693 .1703 .0673 H101 1 -0.4494 .8614 .1073 .0744 H111 1 -0.5220 .7766 .0169 .0740 H121 1 -0.4252 .5968 -0.0061 .0658 H141 1 -0.2595 .2917 -0.0486 .0519 H151 1 -0.1868 .2387 -0.1985 .0649 H161 1 -0.0759 .3205 -0.2907 .0627 H171 1 -0.0402 .4568 -0.2379 .0677 H181 1 -0.1162 .5126 -0.0889 .0607 H201 1 -0.1813 .4549 .2221 .0578 H211 1 -0.0013 .3777 .2802 .0608 H221 1 .1924 .2593 .1905 .0615 H231 1 .1990 .2253 .0425 .0626 H241 1 .0154 .3034 -0.0146 .0620 H261 1 .0989 -0.0221 .2563 .0736 H271 1 -0.0989 .0744 .2292 .0698 H281 1 -0.2255 .2335 .2999 .0689 H291 1 -0.1534 .3026 .4031 .0581 H301 1 .0526 .2065 .4332 .0548 H321 1 .5012 .0008 .3504 .0678 H331 1 .6579 .0136 .2359 .0691 H341 1 .6117 .0507 .0976 .0628 H351 1 .4068 .0789 .0722 .0610 H361 1 .2522 .0615 .1901 .0595 H381 1 .0891 -0.0953 .4245 .0740 H391 1 .1356 -0.2739 .4280 .0783 H401 1 .3392 -0.3910 .3726 .0891 H411 1 .5075 -0.3432 .3139 .0948 H421 1 .4672 -0.1654 .3053 .0889 H441 1 .2986 .1781 .4219 .0621 H451 1 .2743 .2508 .5632 .0749 H461 1 .2160 .1741 .6879 .0817 H471 1 .1827 .0259 .6755 .0734 H481 1 .2035 -0.0493 .5366 .0721