#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2004999.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_2004999 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1399 _journal_page_last 1401 _publ_section_title ; tert-Butylbis(dimethylglyoximato-N,N')(triphenylphosphine-P)rhodium ; _chemical_formula_iupac '[Rh (C4 H7 N2 O2)2 (C4 H9)(C18 H15 P1)]' _chemical_formula_sum 'C30 H38 N4 O4 P Rh' _chemical_formula_weight 652.54 _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 8.696(3) _cell_length_b 10.421(4) _cell_length_c 17.113(8) _cell_angle_alpha 76.63(5) _cell_angle_beta 87.31(6) _cell_angle_gamma 72.23(5) _cell_volume 1436.3(8) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_meas 1.500(10) _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_b_iso_or_equiv Rh(1) .14588(3) .08969(2) .229150(10) 2.720(10) P(1) .13492(9) .30437(7) .27280(4) 2.58(2) O(1) .4961(3) -.0029(2) .23740(10) 4.14(6) O(2) -.0455(3) .2690(2) .09260(10) 4.14(7) O(3) -0.2045(3) .1753(3) .22130(10) 4.42(8) O(4) .3394(3) -.0994(2) .36270(10) 3.91(6) N(1) .3619(3) .0753(2) .19080(10) 3.05(7) N(2) .1013(3) .2045(2) .11880(10) 3.16(7) N(3) -.0690(3) .0964(3) .26600(10) 3.16(8) N(4) .1937(3) -.0350(2) .33750(10) 3.36(8) C(1) .3773(4) .1381(3) .1173(2) 3.43(8) C(2) .2262(4) .2109(3) .0753(2) 3.64(9) C(3) .5352(5) .1323(4) .0814(2) 5.12(13) C(4) .2096(5) .2833(4) -.0104(2) 4.89(13) C(5) -.0830(4) .0227(4) .3360(2) 3.87(10) C(6) .0669(4) -.0550(3) .3774(2) 3.74(9) C(7) -0.2424(5) .0133(5) .3690(3) 5.81(15) C(8) .0848(6) -0.1556(4) .4545(2) 5.39(13) C(9) .2422(4) .4020(3) .2020(2) 3.03(8) C(10) .3999(4) .3918(3) .2194(2) 3.51(9) C(11) .4866(4) .4561(4) .1639(2) 4.01(9) C(12) .4197(5) .5315(3) .0911(2) 4.10(10) C(13) .2647(5) .5411(3) .0725(2) 4.18(10) C(14) .1771(4) .4738(3) .1267(2) 3.40(9) C(15) -.0664(4) .4203(3) .2798(2) 3.24(8) C(16) -0.1667(4) .3702(4) .3334(2) 3.99(10) C(17) -0.3154(5) .4535(5) .3484(2) 5.12(14) C(18) -0.3617(4) .5904(5) .3077(2) 5.62(14) C(19) -0.2679(5) .6409(4) .2559(3) 5.19(12) C(20) -0.1148(5) .5590(3) .2406(2) 4.33(10) C(21) .2218(4) .2996(3) .3686(2) 3.02(8) C(22) .3406(4) .1870(3) .4057(2) 3.17(8) C(23) .4148(4) .1894(3) .4741(2) 3.66(10) C(24) .3698(5) .3046(4) .5051(2) 4.57(11) C(25) .2472(6) .4147(5) .4693(3) 6.84(17) C(26) .1717(6) .4137(4) .4009(2) 5.83(14) C(27) .1447(4) -.0875(3) .1786(2) 3.85(10) C(28) .2846(7) -0.1228(5) .1238(3) 7.2(2) C(29) -.0071(6) -.0545(5) .1336(3) 6.59(17) C(30) .1631(5) -0.2171(4) .2447(3) 5.18(13) HO1 .4337 -0.0456 .2855 4.5 HO3 -0.1476 .2057 .1845 4.8 H31 .6025 .1732 .1117 5.4 H32 .6059 .0321 .0828 5.4 H33 .5256 .1855 .0231 5.4 H41 .1509 .2409 -0.0426 5.1 H42 .1525 .3847 -0.0178 5.1 H43 .3241 .2726 -0.0352 5.1 H71 -0.3156 .1108 .3754 6.3 H72 -0.3042 -0.0194 .3337 6.3 H73 -0.2295 -0.0495 .4253 6.3 H81 .1579 -0.2521 .4499 5.7 H82 .1381 -0.1281 .4983 5.7 H83 -0.0231 -0.1659 .4755 5.7 H10 .4486 .3531 .2701 4.0 H11 .5984 .4374 .1765 4.3 H12 .4930 .5647 .0494 4.5 H13 .2087 .6022 .0149 4.5 H14 .0562 .4757 .1170 3.8 H16 -0.1204 .2770 .3590 4.4 H17 -0.4010 .4392 .3821 5.4 H18 -0.4771 .6273 .3253 5.2 H19 -0.3053 .7256 .2336 5.3 H20 -0.0391 .5840 .2033 4.6 H22 .3667 .1000 .3816 3.5 H23 .5022 .1131 .5000 4.0 H24 .4340 .3077 .5573 5.1 H25 .2090 .4856 .4978 6.3 H26 .0940 .5040 .3706 5.6 H128 .2988 -0.2028 .1001 6.9 H228 .2372 -0.0383 .0711 6.9 H328 .4013 -0.1455 .1576 6.9 H129 -0.0902 -0.0744 .1815 6.6 H229 -0.0038 -0.1208 .1115 6.6 H329 -0.0562 .0519 .0972 6.6 H130 .2740 -0.2490 .2753 5.8 H230 .1952 -0.2951 .2161 5.8 H330 .0662 -0.1944 .2810 5.8