#------------------------------------------------------------------------------ #$Date: 2009-04-21 15:31:11 +0100 (Tue, 21 Apr 2009) $ #$Revision: 665 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000828.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_2000828 loop_ _publ_author_name 'Kaneko, F.' 'Kobayashi, M.' 'Kitagawa, Y.' 'Matsuura, Y.' 'Sato, K.' 'Suzuki, M.' _publ_section_title ; Structure of the high-melting phase of petroselinic acid ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1057 _journal_page_last 1060 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C18 H34 O2' _chemical_formula_weight 282.47 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.490(10) _cell_angle_beta 89.12(2) _cell_angle_gamma 113.81(2) _cell_formula_units_Z 4 _cell_length_a 5.3590(10) _cell_length_b 8.874(2) _cell_length_c 41.391(5) _cell_volume 1800.7(6) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.47 _exptl_crystal_density_diffrn 1.04 _exptl_crystal_F_000 632 _[local]_cod_data_source_file as0527.cif _[local]_cod_data_source_block as0527a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1A) .2100(5) .0078(3) .03036(5) O(2A) -.0028(5) .1729(3) .02204(5) C(1A) .1672(6) .1282(4) .03764(7) C(2A) .2993(6) .2405(4) .06566(7) C(3A) .4580(7) .1818(4) .08803(7) C(4A) .6228(6) .3164(4) .11182(7) C(5A) .7433(7) .2567(4) .13934(7) C(6A) .9403(6) .3944(4) .15900(7) C(7A) .8877(6) .4634(4) .18490(7) C(8A) .6192(7) .4211(4) .20156(7) C(9A) .6279(6) .3979(4) .23782(7) C(10A) .3538(7) .3565(4) .25467(7) C(11A) .3567(7) .3303(4) .29081(7) C(12A) .0840(7) .2890(5) .30754(8) C(13A) .0830(7) .2590(5) .34375(8) C(14A) -.1864(7) .2200(5) .36045(8) C(15A) -.1877(7) .1891(5) .39625(8) C(16A) -.4557(7) .1508(5) .41340(8) C(17A) -.4540(8) .1187(5) .44925(8) C(18A) -.7240(9) .0811(6) .46634(9) O(1B) .0503(5) .5566(3) .03958(5) O(2B) .3421(5) .6313(3) -.00135(5) C(1B) .2807(7) .6323(4) .02904(7) C(2B) .5156(6) .7357(4) .04958(8) C(3B) .4642(6) .7113(4) .08529(7) C(4B) .7147(6) .8084(4) .10512(7) C(5B) .6758(6) .7759(4) .14076(7) C(6B) .9187(6) .8760(4) .16055(7) C(7B) .9207(6) .9517(4) .18795(7) C(8B) .6798(7) .9542(5) .20627(7) C(9B) .6475(7) .8817(4) .23995(7) C(10B) .3965(7) .8776(4) .25801(7) C(11B) .3698(7) .8125(5) .29233(8) C(12B) .1159(7) .8027(5) .30994(8) C(13B) .0908(7) .7434(5) .34447(8) C(14B) -.1628(7) .7309(5) .36222(8) C(15B) -.1830(7) .6766(5) .39698(8) C(16B) -.4385(7) .6599(5) .41499(8) C(17B) -.4530(8) .6065(5) .44964(8) C(18B) -.7115(8) .5865(6) .46729(9) H(1A) .143(7) .260(4) .0772(8) H(2A) .404(7) .347(4) .0570(8) H(3A) .588(7) .147(4) .0742(8) H(4A) .335(7) .080(5) .1016(9) H(5A) .759(7) .402(4) .1021(8) H(6A) .504(7) .372(4) .1210(8) H(7A) .581(7) .186(4) .1547(8) H(8A) .825(8) .195(5) .1282(10) H(9A) 1.127(6) .440(4) .1513(7) H(10A) 1.036(6) .553(4) .1949(7) H(11A) .570(7) .524(4) .1989(8) H(12A) .494(7) .325(4) .1920(8) H(13A) .701(7) .311(4) .2424(8) H(14A) .780(7) .505(4) .2479(8) H(15A) .298(7) .458(4) .2508(8) H(16A) .215(7) .254(5) .2439(8) H(17A) .425(7) .239(5) .2943(8) H(18A) .507(7) .426(5) .3002(8) H(19A) .036(7) .390(5) .3032(8) H(20A) -.059(8) .192(5) .2970(9) H(21A) .146(7) .164(5) .3456(8) H(22A) .212(7) .357(5) .3498(8) H(23A) -.252(7) .307(5) .3548(9) H(24A) -.325(8) .122(5) .3488(9) H(25A) -.118(7) .107(5) .4000(8) H(26A) -.048(8) .284(5) .4055(9) H(27A) -.515(7) .242(5) .4101(8) H(28A) -.609(8) .055(5) .4029(9) H(29A) -.404(8) .020(5) .4523(10) H(30A) -.305(7) .211(5) .4591(8) H(31A) -.707(7) .077(5) .4893(9) H(32A) -.876(9) -.019(6) .4582(11) H(33A) -.767(10) .176(6) .4681(11) H(34A) -.068(8) .098(5) .0010(9) H(1B) .688(7) .713(4) .0422(8) H(2B) .569(7) .849(4) .0416(8) H(3B) .314(7) .745(5) .0907(8) H(4B) .391(7) .604(4) .0920(8) H(5B) .879(6) .779(4) .0991(7) H(6B) .763(7) .923(4) .1026(8) H(7B) .507(6) .796(4) .1497(7) H(8B) .619(8) .659(5) .1461(10) H(9B) 1.097(6) .884(4) .1538(7) H(10B) 1.098(6) 1.016(4) .1996(7) H(11B) .686(8) 1.062(5) .2075(9) H(12B) .523(7) .891(4) .1947(8) H(13B) .655(8) .760(5) .240(10) H(14B) .824(6) .948(4) .2522(8) H(15B) .412(8) 1.002(5) .2580(10) H(16B) .236(6) .810(4) .2470(8) H(17B) .385(8) .701(5) .2905(9) H(18B) .539(8) .892(5) .3034(9) H(19B) .086(8) .901(5) .3084(9) H(20B) -.043(8) .730(5) .2968(9) H(21B) .130(9) .636(6) .3458(10) H(22B) .241(8) .818(5) .3544(9) H(23B) -.181(8) .839(5) .3571(10) H(24B) -.331(9) .650(6) .3515(10) H(25B) -.164(8) .568(5) .3995(9) H(26B) -.029(8) .753(5) .4085(9) H(27B) -.461(8) .765(5) .4134(9) H(28B) -.597(9) .572(6) .4042(10) H(29B) -.416(8) .507(6) .4527(10) H(30B) -.304(9) .700(6) .4619(10) H(31B) -.708(8) .557(5) .4910(10) H(32B) -.881(8) .505(6) .4572(10) H(33B) -.746(9) .684(6) .4688(10) H(34B) .157(9) .553(6) -.0176(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1A) O(1A) 1.214(4) C(1A) O(2A) 1.311(4) C(1A) C(2A) 1.508(5) C(2A) C(3A) 1.498(5) C(3A) C(4A) 1.527(5) C(4A) C(5A) 1.518(5) C(5A) C(6A) 1.496(5) C(6A) C(7A) 1.313(5) C(7A) C(8A) 1.492(5) C(8A) C(9A) 1.521(5) C(9A) C(10A) 1.522(5) C(10A) C(11A) 1.517(5) C(11A) C(12A) 1.513(5) C(12A) C(13A) 1.524(5) C(13A) C(14A) 1.501(5) C(14A) C(15A) 1.509(5) C(15A) C(16A) 1.504(5) C(16A) C(17A) 1.515(6) C(17A) C(18A) 1.513(6) C(1B) O(1B) 1.218(4) C(1B) O(2B) 1.296(4) C(1B) C(2B) 1.495(5) C(2B) C(3B) 1.501(5) C(3B) C(4B) 1.519(5) C(4B) C(5B) 1.501(5) C(5B) C(6B) 1.497(5) C(6B) C(7B) 1.311(5) C(7B) C(8B) 1.494(5) C(8B) C(9B) 1.518(5) C(9B) C(10B) 1.516(5) C(10B) C(11B) 1.521(5) C(11B) C(12B) 1.505(5) C(12B) C(13B) 1.512(5) C(13B) C(14B) 1.499(5) C(14B) C(15B) 1.509(5) C(15B) C(16B) 1.503(5) C(16B) C(17B) 1.506(6) C(17B) C(18B) 1.503(6)