#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005065.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_2005065 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1493 _journal_page_last 1496 _publ_section_title ; Bis(p-nitrobenzoate) Ester of cis-1,1-Dimethylsilacyclohexane-3,4-diol ; _chemical_formula_iupac 'C21 H22 N2 O8 Si1' _chemical_formula_sum 'C21 H22 N2 O8 Si1' _chemical_formula_weight 458.5 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y, z+1/2' _symmetry_space_group_name_H-M 'P n' _cell_length_a 7.2309(9) _cell_length_b 29.517(4) _cell_length_c 20.717(3) _cell_angle_alpha 90. _cell_angle_beta 101.980(10) _cell_angle_gamma 90. _cell_volume 4325.4(10) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.408 _cell_measurement_temperature 130(2) 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 Si 1 -1.57123(13) -0.70137(3) -0.98768(4) 0.0254(2) C2 1 -1.4436(5) -0.69442(10) -0.89996(14) 0.0242(6) H2A 1 -1.3716(5) -0.72231(10) -0.88470(14) 0.014(7) H2B 1 -1.3531(5) -0.66891(10) -0.89646(14) 0.024(8) C3 1 -1.5869(4) -0.68513(10) -0.85716(13) 0.0208(6) H3 1 -1.6571(4) -0.65682(10) -0.87358(13) 0.008(7) C4 1 -1.7302(4) -0.72247(9) -0.85659(14) 0.0223(6) H4 1 -1.8029(4) -0.71588(9) -0.82155(14) 0.017(7) C5 1 -1.8677(5) -0.72660(10) -0.92305(15) 0.0276(7) H5A 1 -1.9364(5) -0.69755(10) -0.93256(15) 0.025(9) H5B 1 -1.9620(5) -0.75024(10) -0.91932(15) 0.031(9) C6 1 -1.7774(5) -0.73834(11) -0.98173(15) 0.0313(7) H6A 1 -1.8742(5) -0.73549(11) -1.02300(15) 0.014(7) H6B 1 -1.7350(5) -0.77029(11) -0.97772(15) 0.025(9) C7 1 -1.4131(6) -0.72650(12) -1.0383(2) 0.0378(8) H7A 1 -1.4828(13) -0.7300(9) -1.0839(4) 0.087(18) H7B 1 -1.3689(33) -0.7562(4) -1.0203(9) 0.048(12) H7C 1 -1.3043(22) -0.7065(5) -1.0373(12) 0.064(14) C8 1 -1.6580(5) -0.64454(12) -1.0213(2) 0.0360(8) H8A 1 -1.6936(58) -0.6264(6) -0.9862(6) 0.113(22) H8B 1 -1.7683(37) -0.64850(14) -1.0573(14) 0.096(19) H8C 1 -1.5575(21) -0.6290(6) -1.0379(19) 0.144(29) C9 1 -1.4397(4) -0.63482(10) -0.77370(14) 0.0206(6) C10 1 -1.3311(4) -0.62997(9) -0.70429(14) 0.0197(6) C11 1 -1.3048(4) -0.58629(10) -0.67795(14) 0.0222(6) H11 1 -1.3554(4) -0.56090(10) -0.70386(14) 0.041(11) C12 1 -1.2041(4) -0.58016(10) -0.61358(15) 0.0237(6) H12 1 -1.1856(4) -0.55076(10) -0.59468(15) 0.021(8) C13 1 -1.1320(4) -0.61802(10) -0.57803(14) 0.0213(6) C14 1 -1.1532(4) -0.66139(10) -0.60326(14) 0.0235(6) H14 1 -1.0991(4) -0.68651(10) -0.57742(14) 0.025(8) C15 1 -1.2551(5) -0.66757(10) -0.66701(15) 0.0245(6) H15 1 -1.2732(5) -0.69715(10) -0.68530(15) 0.032(9) C16 1 -1.6019(4) -0.78108(10) -0.78036(13) 0.0208(6) C17 1 -1.5137(4) -0.82709(10) -0.77408(14) 0.0213(6) C18 1 -1.5182(4) -0.85549(10) -0.82826(15) 0.0216(6) H18 1 -1.5706(4) -0.84498(10) -0.87154(15) 0.039(10) C19 1 -1.4464(4) -0.89888(10) -0.8188(2) 0.0254(6) H19 1 -1.4517(4) -0.91869(10) -0.8553(2) 0.039(10) C20 1 -1.3666(4) -0.91314(10) -0.7555(2) 0.0230(6) C21 1 -1.3567(4) -0.88526(10) -0.70110(15) 0.0238(6) H21 1 -1.2990(4) -0.89550(10) -0.65816(15) 0.040(10) C22 1 -1.4325(4) -0.84215(10) -0.71071(14) 0.0223(6) H22 1 -1.4293(4) -0.82271(10) -0.67395(14) 0.028(9) O1 1 -1.4876(3) -0.67744(7) -0.78861(9) 0.0227(4) O2 1 -1.4783(3) -0.60307(7) -0.81086(10) 0.0302(5) O3 1 -0.9224(4) -0.64212(8) -0.48404(11) 0.0357(5) O4 1 -1.0484(4) -0.57597(8) -0.48219(12) 0.0399(6) O5 1 -1.6352(3) -0.76622(6) -0.84294(10) 0.0225(4) O6 1 -1.6401(3) -0.76115(7) -0.73414(10) 0.0273(5) O7 1 -1.2967(4) -0.98367(8) -0.79260(13) 0.0432(6) O8 1 -1.2219(4) -0.97059(8) -0.68762(13) 0.0487(7) N1 1 -1.0273(4) -0.61152(8) -0.50966(12) 0.0243(6) N2 1 -1.2896(4) -0.95904(9) -0.74454(15) 0.0326(6) Si2 1 -2.08693(12) -1.04180(3) -0.99807(4) 0.0233(2) C2' 1 -2.1194(4) -1.05034(10) -0.91157(14) 0.0231(6) H2'1 1 -2.1750(4) -1.02274(10) -0.89615(14) 0.014(7) H2'2 1 -2.2073(4) -1.07589(10) -0.91024(14) 0.029(9) C3' 1 -1.9281(4) -1.06045(9) -0.86626(13) 0.0197(6) H3' 1 -1.8769(4) -1.08903(9) -0.88169(13) 0.010(7) C4' 1 -1.7800(4) -1.02350(9) -0.86284(14) 0.0216(6) H4' 1 -1.6669(4) -1.03146(9) -0.82799(14) 0.023(8) C5' 1 -1.7188(4) -1.01717(10) -0.92870(14) 0.0249(6) H5'1 1 -1.6638(4) -1.04600(10) -0.94035(14) 0.050(12) H5'2 1 -1.6177(4) -0.99399(10) -0.92282(14) 0.019(8) C6' 1 -1.8774(5) -1.00283(11) -0.98686(14) 0.0273(7) H6'1 1 -1.8274(5) -1.00254(11) -1.02786(14) 0.043(11) H6'2 1 -1.9185(5) -0.97166(11) -0.97909(14) 0.040(10) C7' 1 -2.3042(5) -1.01717(12) -1.0507(2) 0.0366(8) H7'1 1 -2.4102(9) -1.0381(4) -1.0524(9) 0.037(10) H7'2 1 -2.2832(12) -1.0122(7) -1.0953(3) 0.054(12) H7'3 1 -2.3335(19) -0.9882(4) -1.0319(6) 0.030(9) C8' 1 -2.0289(5) -1.09754(12) -1.0329(2) 0.0327(7) H8'1 1 -2.1438(10) -1.1159(4) -1.0444(14) 0.062(14) H8'2 1 -1.9347(33) -1.1136(5) -0.9999(6) 0.086(18) H8'3 1 -1.9778(41) -1.09219(12) -1.0725(9) 0.078(16) C9' 1 -1.9960(4) -1.10962(10) -0.78399(14) 0.0213(6) C10' 1 -2.0300(4) -1.11281(9) -0.71567(13) 0.0189(6) C11' 1 -2.0240(4) -1.15557(10) -0.68650(14) 0.0226(6) H11' 1 -2.0036(4) -1.18190(10) -0.71047(14) 0.018(8) C12' 1 -2.0482(5) -1.15904(10) -0.62179(14) 0.0255(6) H12' 1 -2.0434(5) -1.18768(10) -0.60057(14) 0.030(9) C13' 1 -2.0794(4) -1.11985(11) -0.58907(14) 0.0229(6) C14' 1 -2.0934(4) -1.07756(10) -0.61783(14) 0.0233(6) H14' 1 -2.1218(4) -1.05161(10) -0.59454(14) 0.025(9) C15' 1 -2.0650(4) -1.07405(10) -0.68171(14) 0.0222(6) H15' 1 -2.0694(4) -1.04522(10) -0.70237(14) 0.019(8) C16' 1 -1.8016(4) -0.96570(9) -0.78298(14) 0.0203(6) C17' 1 -1.8738(4) -0.91937(10) -0.77379(14) 0.0201(6) C18' 1 -1.9697(4) -0.89255(10) -0.82578(14) 0.0219(6) H18' 1 -1.9974(4) -0.90434(10) -0.86939(14) 0.021(8) C19' 1 -2.0242(4) -0.84912(11) -0.81398(15) 0.0248(6) H19' 1 -2.0875(4) -0.83065(11) -0.84929(15) 0.060(13) C20' 1 -1.9853(4) -0.83264(10) -0.74944(15) 0.0227(6) C21' 1 -1.8903(5) -0.85872(10) -0.69730(15) 0.0259(7) H21' 1 -1.8630(5) -0.84679(10) -0.65376(15) 0.053(12) C22' 1 -1.8363(4) -0.90196(10) -0.70932(14) 0.0239(6) H22' 1 -1.7731(4) -0.92024(10) -0.67378(14) 0.045(11) O1' 1 -1.9542(3) -1.06743(7) -0.79901(9) 0.0215(4) O2' 1 -2.0033(3) -1.14188(7) -0.82085(10) 0.0296(5) O3' 1 -2.1454(4) -1.09041(9) -0.49264(12) 0.0466(7) O4' 1 -2.0620(5) -1.15995(8) -0.49249(12) 0.0534(8) O5' 1 -1.8571(3) -0.98012(6) -0.84603(9) 0.0207(4) O6' 1 -1.7008(3) -0.98670(7) -0.73966(10) 0.0265(5) O7' 1 -2.1109(4) -0.76237(8) -0.78300(13) 0.0415(6) O8' 1 -2.0334(4) -0.77571(8) -0.67804(12) 0.0395(6) N1' 1 -2.0991(4) -1.12354(10) -0.51945(13) 0.0285(6) N2' 1 -2.0461(4) -0.78704(9) -0.73618(14) 0.0303(6) Si3 1 -0.55735(12) -0.45738(3) -0.48126(4) 0.0231(2) C2* 1 -0.4401(4) -0.44620(10) -0.39343(14) 0.0237(6) H2*1 1 -0.3631(4) -0.47278(10) -0.37533(14) 0.024(9) H2*2 1 -0.3547(4) -0.41978(10) -0.39132(14) 0.043(11) C3* 1 -0.5864(4) -0.43691(9) -0.35233(13) 0.0200(6) H3* 1 -0.6574(4) -0.40894(9) -0.36985(13) 0.031(9) C4* 1 -0.7288(4) -0.47467(9) -0.35133(14) 0.0207(6) H4* 1 -0.8070(4) -0.46735(9) -0.31817(14) 0.012(7) C5* 1 -0.8583(4) -0.48140(10) -0.41900(14) 0.0253(6) H5*1 1 -0.9255(4) -0.45261(10) -0.43251(14) 0.022(8) H5*2 1 -0.9546(4) -0.50446(10) -0.41492(14) 0.027(9) C6* 1 -0.7564(5) -0.49633(10) -0.47378(15) 0.0278(7) H6*1 1 -0.8485(5) -0.49717(10) -0.51641(15) 0.044(11) H6*2 1 -0.7062(5) -0.52735(10) -0.46418(15) 0.033(9) C7* 1 -0.3849(5) -0.48262(11) -0.52630(15) 0.0307(7) H7*1 1 -0.4459(12) -0.4870(8) -0.5727(3) 0.069(15) H7*2 1 -0.3414(28) -0.5119(4) -0.5065(8) 0.039(10) H7*3 1 -0.2765(18) -0.4622(4) -0.5234(11) 0.056(13) C8* 1 -0.6558(5) -0.40343(12) -0.5219(2) 0.0343(8) H8*1 1 -0.7319(38) -0.3883(6) -0.4943(8) 0.098(19) H8*2 1 -0.7352(37) -0.41022(15) -0.5651(7) 0.068(15) H8*3 1 -0.5517(5) -0.3835(5) -0.5274(15) 0.065(14) C9* 1 -0.4373(4) -0.38624(10) -0.26987(14) 0.0198(6) C10* 1 -0.3285(4) -0.38098(10) -0.20022(13) 0.0190(6) C11* 1 -0.2782(4) -0.33752(10) -0.17745(15) 0.0239(6) H11* 1 -0.3140(4) -0.31224(10) -0.20565(15) 0.034(10) C12* 1 -0.1755(5) -0.33087(10) -0.1135(2) 0.0265(7) H12* 1 -0.1404(5) -0.30135(10) -0.0972(2) 0.022(8) C13* 1 -0.1268(4) -0.36868(11) -0.07467(14) 0.0240(6) C14* 1 -0.1738(5) -0.41226(10) -0.09596(15) 0.0257(6) H14* 1 -0.1364(5) -0.43741(10) -0.06765(15) 0.034(10) C15* 1 -0.2772(4) -0.41851(10) -0.15982(14) 0.0233(6) H15* 1 -0.3125(4) -0.44811(10) -0.17573(14) 0.018(8) C16* 1 -0.6221(4) -0.53393(9) -0.27299(14) 0.0202(6) C17* 1 -0.5393(4) -0.58045(10) -0.26583(14) 0.0210(6) C18* 1 -0.5187(4) -0.60638(10) -0.32015(15) 0.0235(6) H18* 1 -0.5534(4) -0.59402(10) -0.36331(15) 0.036(10) C19* 1 -0.4480(4) -0.64993(10) -0.31160(15) 0.0250(6) H19* 1 -0.4347(4) -0.66778(10) -0.34851(15) 0.043(11) C20* 1 -0.3969(4) -0.66711(10) -0.2480(2) 0.0238(6) C21* 1 -0.4147(4) -0.64179(10) -0.19269(15) 0.0254(6) H21* 1 -0.3774(4) -0.65401(10) -0.14952(15) 0.032(9) C22* 1 -0.4877(4) -0.59865(10) -0.20232(15) 0.0237(6) H22* 1 -0.5032(4) -0.58105(10) -0.16541(15) 0.039(10) O1* 1 -0.4928(3) -0.42849(7) -0.28350(9) 0.0213(4) O2* 1 -0.4680(3) -0.35483(7) -0.30846(10) 0.0295(5) O3* 1 0.0387(4) -0.39639(9) 0.02555(11) 0.0436(6) O4* 1 0.0149(4) -0.32397(9) 0.01429(12) 0.0475(7) O5* 1 -0.6310(3) -0.51768(6) -0.33392(9) 0.0222(4) O6* 1 -0.6735(3) -0.51438(7) -0.22891(10) 0.0280(5) O7* 1 -0.3225(4) -0.73687(8) -0.28668(12) 0.0408(6) O8* 1 -0.2489(4) -0.72485(8) -0.18143(12) 0.0415(6) N1* 1 -0.0160(4) -0.36238(10) -0.00652(12) 0.0287(6) N2* 1 -0.3172(4) -0.71287(9) -0.23814(13) 0.0297(6) Si4 1 -0.58990(12) -0.20302(3) 0.00950(4) 0.0238(2) C2" 1 -0.6225(4) -0.19568(10) 0.09640(14) 0.0232(6) H2"1 1 -0.7093(4) -0.17006(10) 0.09860(14) 0.030(9) H2"2 1 -0.6788(4) -0.22345(10) 0.11101(14) 0.020(8) C3" 1 -0.4320(4) -0.18651(10) 0.14124(13) 0.0202(6) H3" 1 -0.3796(4) -0.15787(10) 0.12646(13) 0.024(8) C4" 1 -0.2859(4) -0.22380(9) 0.14349(14) 0.0216(6) H4" 1 -0.1727(4) -0.21663(9) 0.17875(14) 0.015(7) C5" 1 -0.2239(5) -0.22941(10) 0.07769(15) 0.0263(7) H5"1 1 -0.1247(5) -0.25302(10) 0.08298(15) 0.028(9) H5"2 1 -0.1665(5) -0.20062(10) 0.06716(15) 0.035(10) C6" 1 -0.3826(5) -0.24235(11) 0.01898(14) 0.0284(7) H6"1 1 -0.4251(5) -0.27362(11) 0.02530(14) 0.028(9) H6"2 1 -0.3324(5) -0.24183(11) -0.02198(14) 0.043(11) C7" 1 -0.8087(5) -0.22618(12) -0.0444(2) 0.0348(8) H7"1 1 -0.9121(10) -0.2044(3) -0.0469(9) 0.041(11) H7"2 1 -0.8431(18) -0.2548(4) -0.0259(6) 0.035(10) H7"3 1 -0.7858(11) -0.2316(7) -0.0888(3) 0.031(9) C8" 1 -0.5286(5) -0.14680(11) -0.0222(2) 0.0340(8) H8"1 1 -0.6294(24) -0.1250(3) -0.0201(16) 0.096(20) H8"2 1 -0.5147(50) -0.1500(3) -0.0680(6) 0.073(15) H8"3 1 -0.4094(26) -0.1359(6) 0.0050(11) 0.099(20) C9" 1 -0.4982(4) -0.13891(9) 0.22578(14) 0.0197(6) C10" 1 -0.5266(4) -0.13745(9) 0.29548(13) 0.0194(6) C11" 1 -0.5582(4) -0.09578(10) 0.32247(14) 0.0221(6) H11" 1 -0.5604(4) -0.06891(10) 0.29706(14) 0.028(9) C12" 1 -0.5866(4) -0.09349(10) 0.38662(14) 0.0225(6) H12" 1 -0.6092(4) -0.06533(10) 0.40581(14) 0.016(7) C13" 1 -0.5809(4) -0.13347(10) 0.42172(14) 0.0235(6) C14" 1 -0.5518(5) -0.17526(10) 0.39606(15) 0.0263(7) H14" 1 -0.5514(5) -0.20202(10) 0.42155(15) 0.031(9) C15" 1 -0.5234(4) -0.17719(10) 0.33238(14) 0.0231(6) H15" 1 -0.5015(4) -0.20554(10) 0.31356(14) 0.011(7) C16" 1 -0.3224(4) -0.28191(10) 0.22147(14) 0.0223(6) C17" 1 -0.4016(4) -0.32782(9) 0.22811(14) 0.0202(6) C18" 1 -0.4699(4) -0.35567(10) 0.17355(14) 0.0237(6) H18" 1 -0.4737(4) -0.34469(10) 0.13019(14) 0.033(10) C19" 1 -0.5315(4) -0.39883(10) 0.18260(14) 0.0235(6) H19" 1 -0.5750(4) -0.41804(10) 0.14579(14) 0.043(11) C20" 1 -0.5292(4) -0.41395(10) 0.24610(15) 0.0226(6) C21" 1 -0.4625(4) -0.38693(10) 0.30133(15) 0.0252(6) H21" 1 -0.4599(4) -0.39798(10) 0.34458(15) 0.036(10) C22" 1 -0.4010(4) -0.34405(10) 0.29157(14) 0.0238(6) H22" 1 -0.3571(4) -0.32502(10) 0.32856(14) 0.037(10) O1" 1 -0.4542(3) -0.18048(7) 0.20942(9) 0.0223(4) O2" 1 -0.5122(3) -0.10615(7) 0.19011(10) 0.0278(5) O3" 1 -0.5835(5) -0.16574(9) 0.52346(12) 0.0527(8) O4" 1 -0.6694(4) -0.09589(8) 0.50912(11) 0.0329(5) O5" 1 -0.3649(3) -0.26720(6) 0.15846(9) 0.0228(4) O6" 1 -0.2267(3) -0.26175(7) 0.26713(10) 0.0264(5) O7" 1 -0.6211(4) -0.48581(8) 0.20876(12) 0.0402(6) O8" 1 -0.6153(4) -0.47058(8) 0.31143(11) 0.0380(6) N1" 1 -0.6140(4) -0.13158(9) 0.49008(12) 0.0279(6) N2" 1 -0.5921(4) -0.46002(9) 0.25604(13) 0.0282(6)