#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000783.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000783 loop_ _publ_author_name 'Tortorelli, L. J.' 'Woods, C.' 'Campana, C. F.' _publ_section_title ;Structure of the mixed-valence complex [Rh~2~(\m-{(C~6~H~5~)~2~PCH~2~P(C~6~H~5~)~2~})~2~(\m-N~2~C~5~H~7~)(tert-C~4~H~9~NC)~2~](PF~6~)~2~ ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1311 _journal_page_last 1312 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C65 H69 N4 P4 Rh2,2(F6 P1)' _chemical_formula_sum 'C65 H69 F12 N4 P10 Rh2' _chemical_formula_weight 1525.9 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 8 _cell_length_a 21.817(3) _cell_length_b 30.658(5) _cell_length_c 30.658(5) _cell_volume 17759(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 6.4 _exptl_crystal_density_diffrn 1.389 _exptl_crystal_F_000 6200 _[local]_cod_data_source_file cr0383.cif _[local]_cod_data_source_block cr0383a _[local]_cod_cif_authors_sg_H-M 'I -42d' _cod_original_cell_volume 14592(5) _cod_database_code 2000783 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Rh .25000(10) .18770(10) .11220(10) .0300(10) N(1) .1610(3) .2206(3) .1182(2) .032(2) C(1) .1028(4) .2021(4) .1126(3) .044(4) C(2) .0864(5) .1406(5) .0953(3) .056(4) C(3) .0655(6) .2500 .1250 .053(5) C(4) .3336(5) .1617(4) .1060(3) .039(3) N(2) .3843(4) .1480(4) .0996(3) .047(3) C(5) .4456(4) .1255(5) .0891(4) .054(4) C(6) .4623(4) .0750(5) .1198(4) .072(5) C(7) .4901(5) .1776(5) .0923(5) .097(6) C(8) .4427(6) .1027(6) .0422(4) .082(5) P(1) .23310(10) .35150(10) .06700(10) .0340(10) C(9) .1745(4) .4107(4) .0703(3) .030(3) C(10) .1212(5) .4102(5) .0457(3) .048(4) C(11) .0791(5) .4568(6) .0507(4) .065(5) C(12) .0894(6) .5048(6) .0790(4) .066(5) C(13) .1432(5) .5060(6) .1028(3) .063(4) C(14) .1857(5) .4593(4) .0989(3) .045(4) C(15) .2910(5) .3891(4) .0333(3) .045(4) C(16) .3343(5) .4268(5) .0535(4) .053(4) C(17) .3779(6) .4553(6) .0289(6) .084(6) C(18) .3793(7) .4514(6) -.0151(6) .092(7) C(19) .3362(7) .4141(6) -.0364(5) .082(6) C(20) .2924(5) .3852(5) -.0119(4) .058(4) C(21) .1998(4) .2901(4) .0342(3) .037(3) P(2) .24390(10) .21890(10) .04080(10) .0350(10) C(22) .3122(5) .2320(4) .0088(3) .050(4) C(23) .3627(5) .2599(5) .0277(4) .053(4) C(24) .4129(6) .2749(5) .0017(5) .075(5) C(25) .4140(7) .2647(6) -.0419(5) .091(7) C(26) .3637(8) .2375(7) -.0604(4) .101(7) C(27) .3123(6) .2201(5) -.0361(3) .069(5) C(28) .2010(5) .1608(4) .0112(3) .045(4) C(29) .1495(6) .1728(5) -.0138(3) .065(4) C(30) .1168(7) .1261(6) -.0319(4) .093(6) C(31) .1367(8) .0670(7) -.0266(5) .116(8) C(32) .1892(7) .0528(5) -.0035(5) .106(7) C(33) .2199(6) .1002(5) .0152(4) .072(5) P(3) .0633(2) .17190(10) .32330(10) .0590(10) F(1) .0738(4) .2392(3) .3412(2) .104(3) F(2) .0526(3) .1054(3) .3060(3) .094(3) F(3) .0712(4) .1447(4) .3698(3) .125(4) F(4) .0558(4) .1983(3) .2759(2) .101(3) F(5) -.0079(3) .1788(4) .3317(3) .109(4) F(6) .1338(3) .1655(5) .3140(3) .122(4) H(2A) .0426 .1369 .0941 ? H(2B) .1027 .1093 .1140 ? H(2C) .1030 .1359 .0665 ? H(3) .021(6) .2500 .1250 ? H(6A) .5026 .0602 .1130 ? H(6B) .4334 .0421 .1169 ? H(6C) .4618 .0900 .1492 ? H(7A) .5304 .1630 .0854 ? H(7B) .4899 .1939 .1214 ? H(7C) .4787 .2091 .0721 ? H(8A) .4822 .0876 .0338 ? H(8B) .4311 .1358 .0233 ? H(8C) .4131 .0704 .0400 ? H(10A) .1138 .3777 .0252 ? H(11A) .0418 .4558 .0340 ? H(12A) .0597 .5370 .0821 ? H(13A) .1511 .5394 .1223 ? H(14A) .2229 .4603 .1156 ? H(16A) .3333 .4327 .0845 ? H(17A) .4087 .4793 .0434 ? H(18A) .4097 .4733 -.0315 ? H(19A) .3372 .4095 -.0676 ? H(20A) .2617 .3613 -.0265 ? H(21A) .1583 .2832 .0434 ? H(21B) .2001 .3019 .0040 ? H(23A) .3630 .2686 .0584 ? H(24A) .4480 .2934 .0153 ? H(25A) .4486 .2763 -.0594 ? H(26A) .3637 .2299 -.0912 ? H(27A) .2780 .2004 -.0498 ? H(29A) .1368 .2145 -.0184 ? H(30A) .0801 .1346 -.0481 ? H(31A) .1133 .0343 -.0394 ? H(32A) .2034 .0113 -.0009 ? H(33A) .2559 .0914 .0321 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Rh N(1) 2.078(6) Rh P(2) 2.298(2) C(1) C(2) 1.487(14) C(4) N(2) 1.161(13) C(5) C(6) 1.496(16) C(5) C(8) 1.521(17) P(1) C(15) 1.826(10) C(9) C(10) 1.386(13) C(10) C(11) 1.379(15) C(12) C(13) 1.381(17) C(15) C(16) 1.396(14) C(16) C(17) 1.364(17) C(18) C(19) 1.40(2) C(21) P(2) 1.838(9) P(2) C(28) 1.819(10) C(22) C(27) 1.401(14) C(24) C(25) 1.36(2) C(26) C(27) 1.40(2) C(28) C(33) 1.390(15) C(30) C(31) 1.37(2) C(32) C(33) 1.360(18) P(3) F(2) 1.562(7) P(3) F(4) 1.574(7) P(3) F(6) 1.570(8) Rh C(4) 1.920(10) N(1) C(1) 1.344(11) C(1) C(3) 1.378(12) N(2) C(5) 1.462(13) C(5) C(7) 1.498(15) P(1) C(9) 1.820(9) P(1) C(21) 1.825(9) C(9) C(14) 1.398(12) C(11) C(12) 1.380(17) C(13) C(14) 1.382(15) C(15) C(20) 1.389(15) C(17) C(18) 1.35(3) C(19) C(20) 1.371(18) P(2) C(22) 1.806(10) C(22) C(23) 1.384(14) C(23) C(24) 1.394(17) C(25) C(26) 1.37(2) C(28) C(29) 1.386(15) C(29) C(30) 1.362(18) C(31) C(32) 1.38(2) P(3) F(1) 1.585(8) P(3) F(3) 1.552(9) P(3) F(5) 1.582(8) _journal_paper_doi 10.1107/S0108270191014294