#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200225.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_2200225 loop_ _publ_author_name 'Nakamura, Naotake' 'Watanabe, Ryoji' _publ_section_title ; Octadecane-1,18-diol ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o136 _journal_page_last o138 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C18 H38 O2' _chemical_formula_sum 'C18 H38 O2' _chemical_formula_weight 286.50 _chemical_name_common 1,18-octadecanediol _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90.0 _cell_angle_beta 92.04(2) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 4.998(2) _cell_length_b 5.220(2) _cell_length_c 34.853(2) _cell_measurement_reflns_used 24 _cell_measurement_temperature 298 _cell_measurement_theta_max 20.1 _cell_measurement_theta_min 9.3 _cell_volume 908.7(5) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction ;TEXSAN (Molecular Structure Corporation, 1995) ; _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution ;SAPI91 (Fan, 1991) ; _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .025 _diffrn_reflns_av_sigmaI/netI .046 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_number 2843 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 70.53 _diffrn_reflns_theta_min 2.54 _diffrn_standards_decay_% 2.59 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .496 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min .929 _exptl_absorpt_correction_type '\y scans' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.047 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 324 _exptl_crystal_size_max .40 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .02 _refine_diff_density_max .12 _refine_diff_density_min -.11 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.671 _refine_ls_goodness_of_fit_ref 1.936 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 91 _refine_ls_number_reflns 991 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .078 _refine_ls_R_factor_gt .045 _refine_ls_shift/esd_mean .0000 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .072 _refine_ls_wR_factor_ref .065 _reflns_number_gt 991 _reflns_number_total 1802 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file tk6004.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_original_cell_volume 908.8(5) _cod_database_code 2200225 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 1.4119(3) -.4953(3) .23943(4) .0802(5) Uani d . . 1.00 C1 1.2271(4) -.5358(4) .20834(5) .0599(6) Uani d . . 1.00 C2 1.1288(4) -.2830(4) .19336(5) .0540(5) Uani d . . 1.00 C3 .9330(4) -.3089(4) .15912(5) .0517(5) Uani d . . 1.00 C4 .8304(4) -.0540(4) .14358(5) .0514(5) Uani d . . 1.00 C5 .6396(4) -.0809(4) .10891(5) .0513(5) Uani d . . 1.00 C6 .5365(4) .1724(4) .09318(5) .0500(5) Uani d . . 1.00 C7 .3465(4) .1468(4) .05827(5) .0500(5) Uani d . . 1.00 C8 .2426(4) .4007(4) .04263(5) .0501(5) Uani d . . 1.00 C9 .0519(4) .3726(4) .00781(5) .0496(6) Uani d . . 1.00 H0 1.4782 -.6526 .2493 .0916 Uiso calc H0. .. 1.00 H1a 1.3082 -.6345 .1882 .0799 Uiso calc C1. .. 1.00 H1b 1.0770 -.6387 .2167 .0799 Uiso calc C1. .. 1.00 H2a 1.2796 -.1823 .1854 .0655 Uiso calc C2. .. 1.00 H2b 1.0437 -.1900 .2132 .0655 Uiso calc C2. .. 1.00 H3a 1.0188 -.3972 .1390 .0649 Uiso calc C3. .. 1.00 H3b .7832 -.4075 .1667 .0649 Uiso calc C3. .. 1.00 H4a .9802 .0478 .1364 .0598 Uiso calc C4. .. 1.00 H4b .7398 .0337 .1633 .0598 Uiso calc C4. .. 1.00 H5a .7313 -.1706 .0889 .0631 Uiso calc C5. .. 1.00 H5b .4911 -.1860 .1158 .0631 Uiso calc C5. .. 1.00 H6a .6855 .2788 .0862 .0601 Uiso calc C6. .. 1.00 H6b .4449 .2630 .1130 .0601 Uiso calc C6. .. 1.00 H7a .4376 .0570 .0384 .0621 Uiso calc C7. .. 1.00 H7b .1970 .0410 .0652 .0621 Uiso calc C7. .. 1.00 H8a .3905 .5056 .0355 .0607 Uiso calc C8. .. 1.00 H8b .1502 .4899 .0624 .0607 Uiso calc C8. .. 1.00 H9a .1427 .2828 -.0120 .0594 Uiso calc C9. .. 1.00 H9b -.0979 .2686 .0149 .0594 Uiso calc C9. .. 1.00 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 O1 .0960(10) .0647(10) .0759(9) -.0011(8) -.0557(8) .0046(8) C1 .0680(10) .0560(10) .0534(10) -.0013(10) -.0282(9) .0024(9) C2 .0590(10) .0560(10) .0466(9) .0017(9) -.0176(8) -.0008(8) C3 .0540(10) .0520(10) .0479(9) -.0045(9) -.0158(8) .0034(8) C4 .0525(10) .0510(10) .0490(9) -.0041(9) -.0152(8) .0031(8) C5 .0540(10) .0510(10) .0473(9) -.0007(9) -.0168(8) .0010(8) C6 .0540(10) .0480(10) .0471(10) -.0008(8) -.0163(8) .0002(8) C7 .0540(10) .0490(10) .0462(9) -.0031(9) -.0148(8) .0011(8) C8 .0530(10) .0490(10) .0475(10) -.0032(8) -.0155(8) .0020(7) C9 .0550(10) .0490(10) .0442(10) -.0019(8) -.0159(8) .0026(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 1_555 1_555 1.414(2) no C1 C2 1_555 1_555 1.496(3) no C2 C3 1_555 1_555 1.522(2) no C3 C4 1_555 1_555 1.519(2) no C4 C5 1_555 1_555 1.519(2) no C5 C6 1_555 1_555 1.515(2) no C6 C7 1_555 1_555 1.523(2) no C7 C8 1_555 1_555 1.518(3) no C8 C9 1_555 1_555 1.523(2) no C9 C9 1_555 3_565 1.521(4) no loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .018 .009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H .000 .000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O .049 .032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 1 5 0 1 4 -1 1 10 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 1_555 1_555 1_555 109.40(10) no C1 C2 C3 1_555 1_555 1_555 112.9(2) no C2 C3 C4 1_555 1_555 1_555 113.7(2) no C3 C4 C5 1_555 1_555 1_555 113.40(10) no C4 C5 C6 1_555 1_555 1_555 113.8(2) no C5 C6 C7 1_555 1_555 1_555 114.00(10) no C6 C7 C8 1_555 1_555 1_555 114.0(2) no C7 C8 C9 1_555 1_555 1_555 113.50(10) no C8 C9 C9 1_555 1_555 3_565 113.4(2) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 O1 2.843(2) 1_555 2_855 no O1 O1 2.843(2) 1_555 2_845 no O1 C1 3.477(2) 1_555 2_855 no O1 C2 3.554(2) 1_555 2_845 no _cod_database_fobs_code 2200225 _journal_paper_doi 10.1107/S1600536801001052