#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007210.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_2007210 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 662 _journal_page_last 664 _publ_section_title ; 5,15-Bis(3,5-di-tert-butylphenyl)-10,20-bis(trimethylsilylethynyl)porphyrin ; loop_ _publ_author_name 'Huuskonen, S.-P. Juhani' 'Wilson, G. Scott' 'Anderson, Harry L.' _chemical_formula_moiety 'C58 H70 N4 Si2' _chemical_formula_sum 'C58 H70 N4 Si2' _chemical_formula_weight 879.36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.436(2) _cell_length_b 14.584(4) _cell_length_c 14.327(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.891(15) _cell_angle_gamma 90.00 _cell_volume 2713.0(10) _cell_formula_units_Z 2 _cell_measurement_temperature 213(2) _exptl_crystal_density_diffrn 1.076 _diffrn_ambient_temperature 213(2) _refine_ls_wR_factor_obs .1155 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Si1 .25648(3) .28760(2) .51086(2) .02759(12) Uani d . 1 . . Si N1 .07486(8) .37848(7) .04437(7) .0235(2) Uani d . 1 . . N HN1 .0480 .4313 .0238 .028 Uiso calc PR .50 . . H N2 .03881(8) .55009(7) .13938(7) .0231(2) Uani d . 1 . . N HN2 .0232 .5308 .0799 .028 Uiso calc PR .50 . . H C1 .08278(9) .30392(8) -.01148(9) .0247(3) Uani d . 1 . . C C2 .13238(10) .23023(9) .05035(10) .0296(3) Uani d . 1 . . C H2 .1476 .1716 .0304 .035 Uiso calc R 1 . . H C3 .15298(10) .26117(9) .14233(10) .0294(3) Uani d . 1 . . C H3 .1848 .2280 .1983 .035 Uiso calc R 1 . . H C4 .11710(9) .35432(8) .13840(9) .0240(2) Uani d . 1 . . C C5 .12582(9) .41116(8) .21919(8) .0237(2) Uani d . 1 . . C C6 .09243(9) .50258(9) .21824(8) .0236(2) Uani d . 1 . . C C7 .10473(10) .55904(9) .30283(9) .0282(3) Uani d . 1 . . C H7 .1401 .5431 .3663 .034 Uiso calc R 1 . . H C8 .05593(10) .63929(9) .27408(9) .0288(3) Uani d . 1 . . C H8 .0504 .6892 .3139 .035 Uiso calc R 1 . . H C9 .01385(9) .63389(8) .17075(8) .0241(3) Uani d . 1 . . C C10 -.04467(9) .70184(8) .11235(9) .0247(3) Uani d . 1 . . C C11 .17132(10) .37147(9) .31186(9) .0273(3) Uani d . 1 . . C C12 .20649(11) .33769(10) .39031(9) .0318(3) Uani d . 1 . . C C13 .36288(13) .36252(12) .57748(12) .0473(4) Uani d . 1 . . C H13A .3912 .3380 .6418 .071 Uiso calc R 1 . . H H13B .3367 .4238 .5823 .071 Uiso calc R 1 . . H H13C .4164 .3649 .5432 .071 Uiso calc R 1 . . H C14 .14703(13) .28233(11) .56825(11) .0407(3) Uani d . 1 . . C H14A .1705 .2561 .6324 .061 Uiso calc R 1 . . H H14B .0927 .2444 .5293 .061 Uiso calc R 1 . . H H14C .1209 .3437 .5729 .061 Uiso calc R 1 . . H C15 .30622(12) .17108(11) .49616(11) .0399(3) Uani d . 1 . . C H15A .3330 .1434 .5592 .060 Uiso calc R 1 . . H H15B .3608 .1755 .4633 .060 Uiso calc R 1 . . H H15C .2508 .1335 .4583 .060 Uiso calc R 1 . . H C16 -.07178(10) .78576(8) .16010(9) .0260(3) Uani d . 1 . . C C17 -.17541(10) .80500(9) .15196(9) .0270(3) Uani d . 1 . . C H17 -.2262 .7655 .1159 .032 Uiso calc R 1 . . H C18 -.20508(10) .88150(9) .19615(9) .0265(3) Uani d . 1 . . C C19 -.12715(10) .93788(9) .25053(9) .0275(3) Uani d . 1 . . C H19 -.1458 .9892 .2819 .033 Uiso calc R 1 . . H C20 -.02306(10) .92091(9) .26001(9) .0279(3) Uani d . 1 . . C C21 .00365(10) .84431(9) .21303(9) .0278(3) Uani d . 1 . . C H21 .0734 .8322 .2173 .033 Uiso calc R 1 . . H C22 -.31955(10) .90312(10) .18208(10) .0330(3) Uani d . 1 . . C C23 -.36675(12) .92759(13) .07561(12) .0460(4) Uani d . 1 . . C H23A -.3570 .8769 .0350 .069 Uiso calc R 1 . . H H23B -.3332 .9819 .0591 .069 Uiso calc R 1 . . H H23C -.4398 .9394 .0655 .069 Uiso calc R 1 . . H C24 -.37633(12) .81920(12) .20768(13) .0462(4) Uani d . 1 . . C H24A -.3666 .7674 .1685 .069 Uiso calc R 1 . . H H24B -.4492 .8328 .1953 .069 Uiso calc R 1 . . H H24C -.3490 .8044 .2755 .069 Uiso calc R 1 . . H C25 -.33583(12) .98396(13) .24452(14) .0494(4) Uani d . 1 . . C H25A -.4090 .9956 .2338 .074 Uiso calc R 1 . . H H25B -.3024 1.0380 .2273 .074 Uiso calc R 1 . . H H25C -.3064 .9695 .3121 .074 Uiso calc R 1 . . H C26 .06222(11) .98269(10) .31943(11) .0353(3) Uani d . 1 . . C C27 .01893(13) 1.06279(12) .36629(14) .0514(4) Uani d . 1 . . C H27A .0753 1.1000 .4031 .077 Uiso calc R 1 . . H H27B -.0204 1.0390 .4090 .077 Uiso calc R 1 . . H H27C -.0254 1.1000 .3164 .077 Uiso calc R 1 . . H C28 .13300(13) .92563(12) .39968(12) .0456(4) Uani d . 1 . . C H28A .1871 .9645 .4375 .068 Uiso calc R 1 . . H H28B .1634 .8762 .3710 .068 Uiso calc R 1 . . H H28C .0932 .9002 .4412 .068 Uiso calc R 1 . . H C29 .12458(12) 1.02259(11) .25286(13) .0444(4) Uani d . 1 . . C H29A .1787 1.0618 .2901 .067 Uiso calc R 1 . . H H29B .0794 1.0582 .2020 .067 Uiso calc R 1 . . H H29C .1550 .9730 .2245 .067 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Si1 .0310(2) .0293(2) .02144(18) .00303(13) .00496(13) .00132(12) N1 .0261(5) .0234(5) .0220(5) .0006(4) .0083(4) -.0001(4) N2 .0259(5) .0232(5) .0218(5) .0007(4) .0091(4) .0003(4) C1 .0262(6) .0221(6) .0271(6) .0008(5) .0090(5) -.0007(5) C2 .0361(7) .0229(6) .0306(6) .0039(5) .0102(5) .0013(5) C3 .0350(7) .0241(6) .0293(6) .0029(5) .0088(5) .0048(5) C4 .0238(6) .0243(6) .0252(6) .0000(4) .0084(4) .0027(5) C5 .0224(5) .0271(6) .0226(6) -.0008(4) .0074(4) .0026(4) C6 .0235(5) .0275(6) .0214(5) -.0017(4) .0084(4) -.0002(5) C7 .0316(6) .0317(6) .0210(6) -.0009(5) .0062(5) -.0021(5) C8 .0342(6) .0295(6) .0236(6) .0001(5) .0093(5) -.0052(5) C9 .0261(6) .0250(6) .0235(6) -.0007(4) .0106(5) -.0021(4) C10 .0257(6) .0236(6) .0266(6) -.0006(4) .0099(5) -.0020(4) C11 .0277(6) .0293(6) .0258(6) -.0003(5) .0087(5) .0006(5) C12 .0340(7) .0342(7) .0272(6) .0019(5) .0080(5) .0016(5) C13 .0467(9) .0469(9) .0419(8) -.0055(7) -.0004(7) -.0041(7) C14 .0472(8) .0421(8) .0368(8) .0078(6) .0178(6) .0048(6) C15 .0403(8) .0381(8) .0404(8) .0089(6) .0087(6) -.0018(6) C16 .0284(6) .0252(6) .0260(6) .0023(5) .0099(5) -.0016(5) C17 .0271(6) .0279(6) .0264(6) -.0005(5) .0078(5) -.0002(5) C18 .0271(6) .0294(6) .0247(6) .0047(5) .0101(5) .0045(5) C19 .0315(6) .0247(6) .0278(6) .0060(5) .0103(5) -.0017(5) C20 .0287(6) .0256(6) .0294(6) .0031(5) .0078(5) -.0031(5) C21 .0249(6) .0266(6) .0331(6) .0023(5) .0095(5) -.0035(5) C22 .0267(6) .0376(7) .0365(7) .0065(5) .0116(5) .0056(6) C23 .0363(8) .0552(10) .0423(8) .0090(7) .0024(6) .0136(7) C24 .0313(7) .0524(9) .0589(10) .0025(7) .0187(7) .0131(8) C25 .0349(8) .0557(10) .0622(10) .0125(7) .0206(7) -.0071(8) C26 .0301(6) .0301(7) .0429(8) .0042(5) .0044(6) -.0109(6) C27 .0410(9) .0435(9) .0638(11) .0057(7) .0029(8) -.0272(8) C28 .0402(8) .0441(9) .0454(9) .0070(7) -.0017(7) -.0102(7) C29 .0347(7) .0334(8) .0639(10) -.0043(6) .0106(7) -.0061(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Si1 C12 . 1.8362(14) no Si1 C13 . 1.8568(17) no Si1 C15 . 1.8576(16) no Si1 C14 . 1.8617(16) no N1 C4 . 1.3667(15) no N1 C1 . 1.3703(15) no N2 C6 . 1.3628(16) no N2 C9 . 1.3732(15) no C1 C10 3_565 1.4063(17) no C1 C2 . 1.4422(17) no C2 C3 . 1.3526(19) no C3 C4 . 1.4376(18) no C4 C5 . 1.4039(17) no C5 C6 . 1.4056(18) no C5 C11 . 1.4333(17) no C6 C7 . 1.4391(17) no C7 C8 . 1.3530(19) no C8 C9 . 1.4447(17) no C9 C10 . 1.4008(17) no C10 C1 3_565 1.4063(17) no C10 C16 . 1.4922(16) no C11 C12 . 1.2067(19) no C16 C21 . 1.3915(18) no C16 C17 . 1.3956(18) no C17 C18 . 1.3908(18) no C18 C19 . 1.4000(19) no C18 C22 . 1.5319(17) no C19 C20 . 1.3921(18) no C20 C21 . 1.3979(17) no C20 C26 . 1.5324(18) no C22 C25 . 1.529(2) no C22 C24 . 1.536(2) no C22 C23 . 1.536(2) no C26 C27 . 1.5345(19) no C26 C28 . 1.535(2) no C26 C29 . 1.536(2) no