#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/94/2009481.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_2009481 loop_ _publ_author_name 'Kaneko, F.' 'Sakashita, H.' 'Kobayashi, M.' 'Kitagawa, Y.' 'Matsuura, Y.' 'Suzuki, M.' _publ_section_title ; Double-layered polytypic structure of the B form of octadecanoic acid, C~18~H~36~O~2~ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 245 _journal_page_last 247 _journal_volume 50 _journal_year 1994 _chemical_formula_sum 'C18 H36 O2' _chemical_formula_weight 284.48 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 8 _cell_length_a 7.4040(10) _cell_length_b 5.5910(10) _cell_length_c 87.662(9) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296 _cell_measurement_theta_max 38 _cell_measurement_theta_min 21 _cell_volume 3628.8(9) _computing_data_collection ;Rigaku AFC-5 with software AFCM made by Research Center for Protein Engineering, Institute for Protein Research Center, Osaka University, Japan. ; _computing_molecular_graphics 'ORTEPII (Johnson, 1971)' _computing_publication_material 'POTP (Yasuoka, Kimura & Mizuma, 1979); DAPH (Ashida, 1979)' _computing_structure_refinement 'HBLS-V, FMLS (Ashida, 1979)' _diffrn_measurement_device 'Rigaku AFC-5 four-circle diffractometer' _diffrn_measurement_method \w _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 101 _diffrn_reflns_limit_l_min -101 _diffrn_reflns_number 13071 _diffrn_reflns_theta_max 125 _diffrn_standards_decay_% 3 _diffrn_standards_interval_time 45 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.468 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.04 _exptl_crystal_density_meas 1.03 _exptl_crystal_density_method 'sink and float method' _exptl_crystal_description plate _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.14 _refine_diff_density_min -0.10 _refine_ls_goodness_of_fit_obs 1.66 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 325 _refine_ls_number_reflns 2198 _refine_ls_R_factor_obs 0.062 _refine_ls_shift/esd_max 0.005 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/[\s^2^(F) + 0.0008F^2^]' _refine_ls_wR_factor_obs 0.086 _reflns_number_observed 2198 _reflns_number_total 2921 _reflns_observed_criterion F>3\s(F) _[local]_cod_data_source_file oh1030.cif _[local]_cod_data_source_block oh1030_structure_1_of_1 _cod_original_cell_volume 3628.7(7) _cod_database_code 2009481 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .1305(3) .2597(4) .00482(2) O(2) -.0772(3) .0557(4) .01777(2) C(1) .0246(4) .2249(5) .01663(3) C(2) .0432(5) .4184(6) .02851(3) C(3) -.0499(5) .3674(6) .04353(3) C(4) .0378(5) .1714(6) .05299(3) C(5) -.0415(5) .1497(6) .06895(3) C(6) .0401(5) -.0489(6) .07853(3) C(7) -.0395(5) -.0651(6) .09445(3) C(8) .0399(5) -.2643(6) .10415(3) C(9) -.0392(5) -.2773(6) .12021(3) C(10) .0404(5) -.4751(6) .12989(3) C(11) -.0382(5) -.4869(6) .14598(3) C(12) .0402(5) -.6833(6) .15582(4) C(13) -.0391(5) -.6935(6) .17176(4) C(14) .0387(5) -.8902(6) .18182(4) C(15) -.0396(5) -.8982(6) .19754(4) C(16) .0383(5) -1.0917(6) .20795(4) C(17) -.0419(6) -1.0968(7) .22360(4) C(18) .0378(9) -1.2880(10) .23382(6) H(1) .176(4) .445(6) .0309(4) H(2) -.010(5) .559(7) .0243(4) H(3) -.039(4) .525(7) .0506(4) H(4) -.177(4) .320(5) .0410(3) H(5) .181(4) .196(5) .0549(3) H(6) .038(4) .017(7) .0486(4) H(7) -.016(4) .317(7) .0762(4) H(8) -.171(4) .118(6) .0678(4) H(9) .179(4) -.020(5) .0797(3) H(10) .026(4) -.196(6) .0749(4) H(11) -.022(4) .099(6) .1007(4) H(12) -.178(5) -.084(6) .0937(4) H(13) .168(4) -.241(5) .1049(3) H(14) .012(4) -.419(7) .0988(4) H(15) -.021(4) -.116(6) .1248(4) H(16) -.181(4) -.294(6) .1198(4) H(17) .179(5) -.459(6) .1296(4) H(18) .016(4) -.642(6) .1240(4) H(19) -.018(4) -.320(6) .1503(4) H(20) -.171(4) -.503(6) .1464(3) H(21) .172(4) -.670(6) .1554(4) H(22) .017(4) -.849(6) .1498(4) H(23) -.022(5) -.546(8) .1752(5) H(24) -.180(4) -.721(5) .1715(3) H(25) .169(5) -.875(6) .1823(4) H(26) .015(4) -1.053(7) .1748(4) H(27) -.035(6) -.762(8) .2021(5) H(28) -.182(5) -.933(7) .1954(4) H(29) .164(4) -1.080(6) .2098(4) H(30) .010(5) -1.256(8) .2008(5) H(31) -.017(6) -.930(10) .2316(6) H(32) -.169(5) -1.119(7) .2221(4) H(33) -.035(6) -1.308(8) .2403(5) H(34) .021(7) -1.46(2) .2330(8) H(35) .164(5) -1.273(8) .2365(5) H(36) .116(5) .122(9) -.0039(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) 1.313(3) yes O(2) C(1) 1.214(3) yes C(1) C(2) 1.508(4) yes C(2) C(3) 1.513(5) yes C(3) C(4) 1.520(4) yes C(4) C(5) 1.5210(10) no C(5) C(6) 1.518(4) no C(6) C(7) 1.517(4) no C(7) C(8) 1.520(4) no C(8) C(9) 1.526(4) no C(9) C(10) 1.513(4) no C(10) C(11) 1.528(4) no C(11) C(12) 1.512(5) no C(12) C(13) 1.517(5) no C(13) C(14) 1.523(5) no C(14) C(15) 1.495(5) no C(15) C(16) 1.528(5) no C(16) C(17) 1.495(5) no C(17) C(18) 1.514(8) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O(1) C(1) C(2) 112.6(3) yes O(2) C(1) C(2) 124.0(3) yes O(1) C(1) O(2) 123.5(3) yes C(1) C(2) C(3) 115.1(3) yes C(2) C(3) C(4) 114.6(3) yes C(3) C(4) C(5) 113.3(3) yes C(4) C(5) C(6) 114.4(3) no C(5) C(6) C(7) 113.5(3) no C(6) C(7) C(8) 114.1(3) no C(7) C(8) C(9) 113.8(3) no C(8) C(9) C(10) 113.7(3) no C(9) C(10) C(11) 113.6(3) no C(10) C(11) C(12) 114.3(3) no C(11) C(12) C(13) 113.9(3) no C(12) C(13) C(14) 114.5(3) no C(13) C(14) C(15) 114.2(3) no C(14) C(15) C(16) 115.2(3) no C(15) C(16) C(17) 114.3(3) no C(16) C(17) C(18) 113.7(4) no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion O(1) C(1) C(2) C(3) -169.8(3) O(2) C(1) C(2) C(3) 10.5(4) C(1) C(2) C(3) C(4) 70.3(4) C(2) C(3) C(4) C(5) 171.5(3) C(3) C(4) C(5) C(6) 178.5(3)