#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/02/1100257.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_1100257 _chemical_formula_sum 'C144 H264 Cs4 N4 O4 P8' _chemical_formula_moiety ; C144 H264 Cs4 N4 O4 P8 ; _journal_volume 628 _journal_year 2002 _journal_page_first 473 _journal_name_full 'Z.Anorg.Allg.Chem.' loop_ _publ_author_name "T.Grob" "S.Chitsaz" "K.Harms" "K.Dehnicke" _chemical_name_systematic ; tetrakis(\m~3~-Tricyclohexylphosphoraneiminato)-tetrakis(tricyclohexylphosphin e oxide)-tetra-cesium ; _cell_volume 16231.125 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.185 _exptl_crystal_description 'prism' _diffrn_ambient_temperature 193 _refine_ls_R_factor_gt 5.86 _refine_ls_wR_factor_gt 5.86 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 21' _symmetry_Int_Tables_number 36 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,1/2+z 3 x,-y,1/2+z 4 -x,y,z 5 1/2+x,1/2+y,z 6 1/2-x,1/2-y,1/2+z 7 1/2+x,1/2-y,1/2+z 8 1/2-x,1/2+y,z _cell_length_a 28.8161(18) _cell_length_b 29.9021(17) _cell_length_c 18.837(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 Cs 1.83 N 0.85 O 0.81 P 1.05 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z P1 P 0.50000 0.44597(13) 0.6208(2) O1 O 0.50000 0.3993(4) 0.5908(7) C1 C 0.50000 0.4448(6) 0.711(1) C2 C 0.50000 0.4008(10) 0.7445(13) C3 C 0.50000 0.3982(11) 0.8227(12) C4 C 0.50000 0.4375(9) 0.8688(15) C5 C 0.50000 0.4818(10) 0.8360(11) C6 C 0.50000 0.4846(8) 0.7564(10) C7 C 0.5519(4) 0.4776(4) 0.5922(6) C8 C 0.5560(8) 0.5231(5) 0.6111(12) C9 C 0.6087(11) 0.5401(11) 0.5856(16) C10 C 0.6255(16) 0.5177(11) 0.531(2) C11 C 0.6352(9) 0.4740(13) 0.549(3) C12 C 0.5944(7) 0.4548(8) 0.6044(18) P2 P 0.50000 0.08719(13) 0.42348(18) N1 N 0.50000 0.1346(4) 0.4541(6) C13 C 0.4496(4) 0.0715(5) 0.3632(7) C14 C 0.4063(5) 0.0826(8) 0.3975(9) C15 C 0.3611(6) 0.0761(18) 0.3452(15) C16 C 0.3637(7) 0.0545(12) 0.2863(12) C17 C 0.4061(8) 0.0419(13) 0.2596(11) C18 C 0.4448(9) 0.0312(7) 0.3238(12) C19 C 0.50000 0.0392(6) 0.4882(8) C20 C 0.4670(11) 0.0498(9) 0.5424(12) C21 C 0.4706(15) 0.0163(12) 0.6112(16) C22 C 0.50000 -0.0173(11) 0.6079(16) C23 C 0.50000 -0.0369(8) 0.5430(18) C24 C 0.50000 -0.0061(7) 0.4697(13) P3 P 0.50000 0.22137(14) 0.13551(16) O2 O 0.50000 0.2207(5) 0.2131(5) C25 C 0.4479(4) 0.1927(4) 0.0956(7) C26 C 0.4080(6) 0.2136(8) 0.1293(14) C27 C 0.3603(6) 0.1892(9) 0.095(3) C28 C 0.3615(7) 0.1467(9) 0.087(2) C29 C 0.4016(6) 0.1273(9) 0.061(2) C30 C 0.4438(7) 0.1470(5) 0.1164(14) C31 C 0.50000 0.2780(5) 0.1014(7) C32 C 0.4799(9) 0.3089(6) 0.1483(11) C33 C 0.50000 0.3593(6) 0.1224(13) C34 C 0.50000 0.3666(7) 0.0544(14) C35 C 0.50000 0.3360(7) 0.0013(12) C36 C 0.50000 0.2825(6) 0.0266(7) P4 P 0.37964(10) 0.28939(10) 0.42919(14) N2 N 0.4218(3) 0.2662(3) 0.4573(5) C37 C 0.3914(5) 0.3387(4) 0.3693(7) C38 C 0.4024(14) 0.3310(9) 0.2938(9) C39 C 0.3925(13) 0.3838(11) 0.2640(13) C40 C 0.4258(13) 0.4104(11) 0.2881(15) C41 C 0.4216(14) 0.4177(7) 0.3595(16) C42 C 0.4246(9) 0.3679(7) 0.4010(8) C43 C 0.3359(6) 0.3125(5) 0.4917(7) C44 C 0.3505(10) 0.3514(8) 0.5273(16) C45 C 0.3017(11) 0.3700(7) 0.5714(12) C46 C 0.2920(8) 0.3421(7) 0.6242(8) C47 C 0.2834(11) 0.3008(8) 0.5982(15) C48 C 0.3232(13) 0.2794(6) 0.5431(14) C49 C 0.3403(5) 0.2555(5) 0.3670(7) C50 C 0.3315(9) 0.2133(6) 0.4012(9) C51 C 0.3087(12) 0.1777(6) 0.3439(14) C52 C 0.2802(10) 0.1949(8) 0.2978(16) C53 C 0.2919(12) 0.2364(6) 0.2691(13) C54 C 0.2980(9) 0.2723(7) 0.3386(15) P5 P 0.50000 0.22021(16) 0.73564(17) N3 N 0.50000 0.2207(4) 0.6552(5) C55 C 0.50000 0.1622(5) 0.7814(7) C56 C 0.4659(11) 0.1337(6) 0.7510(16) C57 C 0.4756(13) 0.0819(6) 0.7825(14) C58 C 0.4743(14) 0.0798(9) 0.8509(14) C59 C 0.50000 0.1092(8) 0.8912(10) C60 C 0.50000 0.1603(7) 0.8578(8) C61 C 0.5513(5) 0.2492(4) 0.7808(6) C62 C 0.5532(7) 0.2519(12) 0.8551(8) C63 C 0.6066(8) 0.2669(13) 0.8827(10) C64 C 0.6341(7) 0.2783(14) 0.8298(11) C65 C 0.6120(14) 0.3097(13) 0.789(2) C66 C 0.5635(9) 0.2908(10) 0.7486(18) P6 P 0.30003(11) 0.11389(13) 0.63502(18) O3 O 0.3413(4) 0.1378(4) 0.6116(6) C67 C 0.2974(5) 0.1086(5) 0.7350(7) C68 C 0.3385(8) 0.0855(8) 0.7598(13) C69 C 0.3320(16) 0.0842(8) 0.8483(12) C70 C 0.3320(14) 0.1245(9) 0.8772(13) C71 C 0.2983(13) 0.1522(13) 0.8519(11) C72 C 0.2995(11) 0.1541(6) 0.7625(10) C73 C 0.2476(5) 0.1442(6) 0.6088(7) C74 C 0.2509(8) 0.154(1) 0.5338(9) C75 C 0.2081(11) 0.1922(9) 0.5156(12) C76 C 0.1742(12) 0.1928(13) 0.562(3) C77 C 0.1606(6) 0.1528(11) 0.5910(16) C78 C 0.2050(5) 0.1236(7) 0.6229(10) C79 C 0.2965(5) 0.0581(4) 0.5964(7) C80 C 0.3411(7) 0.0394(10) 0.585(3) C81 C 0.3351(10) -0.0093(8) 0.5392(18) C82 C 0.3064(13) -0.0375(8) 0.571(2) C83 C 0.2629(11) -0.0215(6) 0.5843(12) C84 C 0.2636(7) 0.0279(6) 0.6215(10) Cs1 Cs 0.50000 0.22144(4) 0.37257(4) Cs2 Cs 0.50000 0.30104(2) 0.55307(6) Cs3 Cs 0.42841(2) 0.18072(2) 0.55196(5) C13C* C 0.5504(4) 0.0715(5) 0.3632(7) C14C* C 0.5937(5) 0.0826(8) 0.3975(9) C15C* C 0.6389(6) 0.0761(18) 0.3452(15) C16C* C 0.6363(7) 0.0545(12) 0.2863(12) C17C* C 0.5939(8) 0.0419(13) 0.2596(11) C18C* C 0.5552(9) 0.0312(7) 0.3238(12) C21C* C 0.5294(15) 0.0163(12) 0.6112(16) C20C* C 0.5330(11) 0.0498(9) 0.5424(12) C57C* C 0.5244(13) 0.0819(6) 0.7825(14) C56C* C 0.5341(11) 0.1337(6) 0.7510(16) C58C* C 0.5257(14) 0.0798(9) 0.8509(14) C61C* C 0.4487(5) 0.2492(4) 0.7808(6) C62C* C 0.4468(7) 0.2519(12) 0.8551(8) C63C* C 0.3934(8) 0.2669(13) 0.8827(10) C64C* C 0.3659(7) 0.2783(14) 0.8298(11) C65C* C 0.3880(14) 0.3097(13) 0.789(2) C66C* C 0.4365(9) 0.2908(10) 0.7486(18) N2C* N 0.5782(3) 0.2662(3) 0.4573(5) P4C* P 0.62036(10) 0.28939(10) 0.42919(14) C37C* C 0.6086(5) 0.3387(4) 0.3693(7) C38C* C 0.5976(14) 0.3310(9) 0.2938(9) C39C* C 0.6075(13) 0.3838(11) 0.2640(13) C40C* C 0.5742(13) 0.4104(11) 0.2881(15) C41C* C 0.5784(14) 0.4177(7) 0.3595(16) C42C* C 0.5754(9) 0.3679(7) 0.4010(8) C43C* C 0.6641(6) 0.3125(5) 0.4917(7) C44C* C 0.6495(10) 0.3514(8) 0.5273(16) C45C* C 0.6983(11) 0.3700(7) 0.5714(12) C46C* C 0.7080(8) 0.3421(7) 0.6242(8) C47C* C 0.7166(11) 0.3008(8) 0.5982(15) C48C* C 0.6768(13) 0.2794(6) 0.5431(14) C49C* C 0.6597(5) 0.2555(5) 0.3670(7) C50C* C 0.6685(9) 0.2133(6) 0.4012(9) C51C* C 0.6913(12) 0.1777(6) 0.3439(14) C52C* C 0.7198(10) 0.1949(8) 0.2978(16) C53C* C 0.7081(12) 0.2364(6) 0.2691(13) C54C* C 0.7020(9) 0.2723(7) 0.3386(15) C25C* C 0.5521(4) 0.1927(4) 0.0956(7) C26C* C 0.5920(6) 0.2136(8) 0.1293(14) C27C* C 0.6397(6) 0.1892(9) 0.095(3) C28C* C 0.6385(7) 0.1467(9) 0.087(2) C29C* C 0.5984(6) 0.1273(9) 0.061(2) C30C* C 0.5562(7) 0.1470(5) 0.1164(14) C32C* C 0.5201(9) 0.3089(6) 0.1483(11) Cs3C* Cs 0.57159(2) 0.18072(2) 0.55196(5) O3C* O 0.6587(4) 0.1378(4) 0.6116(6) P6C* P 0.69997(11) 0.11389(13) 0.63502(18) C67C* C 0.7026(5) 0.1086(5) 0.7350(7) C68C* C 0.6615(8) 0.0855(8) 0.7598(13) C69C* C 0.6680(16) 0.0842(8) 0.8483(12) C70C* C 0.6680(14) 0.1245(9) 0.8772(13) C71C* C 0.7017(13) 0.1522(13) 0.8519(11) C72C* C 0.7005(11) 0.1541(6) 0.7625(10) C73C* C 0.7524(5) 0.1442(6) 0.6088(7) C74C* C 0.7491(8) 0.154(1) 0.5338(9) C75C* C 0.7919(11) 0.1922(9) 0.5156(12) C76C* C 0.8258(12) 0.1928(13) 0.562(3) C77C* C 0.8394(6) 0.1528(11) 0.5910(16) C78C* C 0.7950(5) 0.1236(7) 0.6229(10) C79C* C 0.7035(5) 0.0581(4) 0.5964(7) C80C* C 0.6589(7) 0.0394(10) 0.585(3) C81C* C 0.6649(10) -0.0093(8) 0.5392(18) C82C* C 0.6936(13) -0.0375(8) 0.571(2) C83C* C 0.7371(11) -0.0215(6) 0.5843(12) C84C* C 0.7364(7) 0.0279(6) 0.6215(10) C7C* C 0.4481(4) 0.4776(4) 0.5922(6) C8C* C 0.4440(8) 0.5231(5) 0.6111(12) C9C* C 0.3913(11) 0.5401(11) 0.5856(16) C10C* C 0.3745(16) 0.5177(11) 0.531(2) C11C* C 0.3648(9) 0.4740(13) 0.549(3) C12C* C 0.4056(7) 0.4548(8) 0.6044(18) _cod_database_code 1100257