#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010482.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_2010482 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 210 _journal_page_last 213 _publ_section_title ; T {\bf Bis(dimethylglyoximato)(phenylacetylido)(triphenylphosphine) rhodium(III) Dichloromethane, [Rh(C~4~H~7~N~2~O~2~)~2~(C~18~H~15~P) (C~8~H~5~)].CH~2~Cl~2~} ; loop_ _publ_author_name 'Dunaj-Jurco, M.' 'Kettmann, V.' 'Steinborn, D.' 'Ludwig, M.' _chemical_formula_moiety ; [Rh(C~4~H~7~N~2~O~2~)~2~(C~18~H~15~P)(C~8~H~5~)].CH~2~Cl~2~ ; _chemical_formula_sum 'C35 H36 Cl2 N4 O4 P1 Rh' _chemical_formula_weight 781.48 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,-y,-z' '-x,1/2+y,1/2-z' _cell_length_a 20.378(9) _cell_length_b 9.914(5) _cell_length_c 17.272(8) _cell_angle_alpha 90. _cell_angle_beta 103.00(6) _cell_angle_gamma 90. _cell_volume 3400(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.527 _exptl_crystal_density_meas 1.530(10) _refine_ls_R_factor_obs 0.045 _refine_ls_wR_factor_obs 0.056 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Rh(1) .2109 .0431 .0049 P(1) .2764 .06690(10) .1388 O(1) .09930(10) .1604(2) .05600(10) O(2) .23940(10) -.2462(2) .0042(2) O(3) .31730(10) -.0722(3) -.05740(10) O(4) .17590(10) .3272(2) -.0005(2) N(1) .12700(10) .0466(3) .04430(10) N(2) .19670(10) -.1508(3) .0206(2) N(3) .29000(10) .0411(3) -.0440(2) N(4) .21930(10) .2354(3) -.0167(2) C(1) .1030(2) -.0702(4) .0591(2) C(2) .1443(2) -.1838(3) .0459(2) C(3) .0399(2) -.0857(5) .0874(3) C(4) .1273(2) -.3248(4) .0595(3) C(5) .3095(2) .1579(4) -.0650(2) C(6) .2680(2) .2692(4) -.0506(2) C(7) .3679(2) .1701(6) -.1028(3) C(8) .2801(3) .4113(5) -.0706(3) C(9) .2391(2) -.0214(3) .2104(2) C(10) .1758(2) .0113(4) .2215(2) C(11) .1459(2) -.0647(4) .2714(2) C(12) .1793(2) -.1739(4) .3104(2) C(13) .2415(2) -.2071(4) .2995(2) C(14) .2720(2) -.1314(3) .2506(2) C(15) .2852(2) .2423(3) .1659(2) C(16) .2465(2) .3088(4) .2097(2) C(17) .2521(2) .4466(4) .2220(3) C(18) .2960(2) .5179(4) .1872(3) C(19) .3354(2) .4537(4) .1453(2) C(20) .3298(2) .3164(4) .1337(2) C(21) .36360(10) .0082(3) .1651(2) C(22) .3846(2) -.0933(4) .1244(2) C(23) .4493(2) -.1446(5) .1495(3) C(24) .4911(2) -.0945(5) .2158(3) C(25) .4696(2) .0051(5) .2581(3) C(26) .4057(2) .0583(4) .2331(2) C(27) .1519(2) .0266(3) -.1035(2) C(28) .1144(2) .0152(4) -.1664(2) C(29) .0684(2) -.0017(3) -.2415(2) C(30) .0641(2) .0935(4) -.3011(2) C(31) .0190(2) .0780(4) -.3727(2) C(32) -.0217(2) -.0335(4) -.3865(2) C(33) -.0184(2) -.1276(4) -.3287(2) C(34) .0265(2) -.1117(4) -.2561(2) Cl(1) .50530(10) -.1832(4) -.0813(2) Cl(2) .4081(2) -.3497(4) -.0478(3) Cl(3) .463(3) -.4120(5) -.0170(3) C(35) .4345(6) -.2230(12) -.1074(9) C(36) .4406(8) -.264(3) -.0729(14) H(O2) .2628 -.2064 -.0086 H(O4) .1439 .2896 .0283 H1(C3) .0075 -.1337 .0616 H2(C3) .0525 -.1330 .1331 H3(C3) .0164 .0036 .0811 H1(C4) .1340 -.3366 .1141 H2(C4) .0756 -.3459 .0374 H3(C4) .1632 -.3636 .0578 H1(C7) .3850 .2500 -.0843 H2(C7) .3494 .1767 -.1646 H3(C7) .4075 .1002 -.0909 H1(C8) .3208 .4237 -.0374 H2(C8) .2949 .4159 -.1221 H3(C8) .2411 .4746 -.0741 H(C10) .1475 .0831 .1912 H(C11) .1003 -.0347 .2935 H(C12) .1554 -.2168 .3530 H(C13) .2696 -.2830 .3316 H(C14) .3166 -.1550 .2379 H(C16) .2061 .2644 .2268 H(C17) .2303 .5097 .2666 H(C18) .3068 .6066 .2250 H(C19) .3659 .4977 .1235 H(C20) .3612 .2628 .1172 H(C22) .3570 -.1180 .0786 H(C23) .4592 -.2352 .1079 H(C24) .5340 -.1411 .2240 H(C25) .5038 .0498 .2872 H(C26) .3851 .1272 .2669 H(C30) .0915 .1683 -.2971 H(C31) .0154 .1508 -.4183 H(C32) -.0555 -.0382 -.4381 H(C33) -.0487 -.1962 -.3455 H(C34) .0146 -.1705 -.2287 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 Rh(1) P(1) . . 2.4090(10) yes Rh(1) C(27) . . 1.991(3) yes Rh(1) N(1) . . 1.976(2) yes Rh(1) N(2) . . 1.972(2) yes Rh(1) N(3) . . 1.980(2) yes Rh(1) N(4) . . 1.957(2) yes P(1) C(9) . . 1.815(3) yes P(1) C(15) . . 1.800(3) yes P(1) C(21) . . 1.827(3) yes C(27) C(28) . . 1.184(4) yes C(28) C(29) . . 1.429(4) yes N(1) O(1) . . 1.298(3) yes N(2) O(2) . . 1.358(3) yes N(3) O(3) . . 1.298(4) yes N(4) O(4) . . 1.343(3) yes N(1) C(1) . . 1.305(4) yes N(2) C(2) . . 1.284(4) yes N(3) C(5) . . 1.302(4) yes N(4) C(6) . . 1.304(4) yes C(1) C(2) . . 1.454(4) yes C(5) C(6) . . 1.445(5) yes C(1) C(3) . . 1.484(5) no N(2) C(2) . . 1.284(4) no C(2) C(4) . . 1.472(5) no N(4) O(4) . . 1.343(3) no N(3) C(5) . . 1.302(4) no C(5) C(7) . . 1.486(5) no N(4) C(6) . . 1.304(4) no C(6) C(8) . . 1.484(5) no C(29) C(30) . . 1.384(5) no C(30) C(31) . . 1.374(5) no C(31) C(32) . . 1.370(5) no C(9) C(10) . . 1.386(5) no C(10) C(11) . . 1.384(5) no C(11) C(12) . . 1.372(5) no C(12) C(13) . . 1.363(6) no C(13) C(14) . . 1.378(5) no C(14) C(9) . . 1.384(4) no C(15) C(16) . . 1.376(5) no C(16) C(17) . . 1.383(6) no C(17) C(18) . . 1.380(6) no C(18) C(19) . . 1.355(6) no C(19) C(20) . . 1.377(5) no C(20) C(15) . . 1.379(5) no C(21) C(22) . . 1.352(5) no C(22) C(23) . . 1.389(6) no C(23) C(24) . . 1.358(6) no C(24) C(25) . . 1.358(6) no C(25) C(26) . . 1.381(5) no C(26) C(21) . . 1.381(5) no C(32) C(33) . . 1.357(5) no C(33) C(34) . . 1.385(5) no C(34) C(29) . . 1.373(5) no