#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011514.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_2011514 loop_ _publ_author_name 'Nakamura, Naotake' 'Uno, Kenjiro' 'Ogawa, Yoshihiro' _publ_section_title ; 1,21-Henicosanediol ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1389 _journal_page_last 1390 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C21 H44 O2' _chemical_formula_sum 'C21 H44 O2' _chemical_formula_weight 328.58 _chemical_name_common 1,21-Henicosanediol _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.247(4) _cell_length_b 57.940(3) _cell_length_c 5.048(4) _cell_measurement_reflns_used 24 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 13.9 _cell_measurement_theta_min 9.2 _cell_volume 2120(2) _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1995)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SAPI91 (Fan, 1991)' _diffrn_ambient_temperature 296(2) _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .022 _diffrn_reflns_av_sigmaI/netI .037 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 70 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 3723 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 70.57 _diffrn_reflns_theta_min 3.05 _diffrn_standards_decay_% 4 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .477 _exptl_absorpt_correction_T_max .999 _exptl_absorpt_correction_T_min .825 _exptl_absorpt_correction_type '\y scans' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.029 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 744 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .50 _exptl_crystal_size_min .05 _refine_diff_density_max .11 _refine_diff_density_min -.22 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.670 _refine_ls_goodness_of_fit_ref 1.896 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 208 _refine_ls_number_reflns 1583 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .076 _refine_ls_R_factor_gt .051 _refine_ls_shift/esd_mean .000 _refine_ls_shift/su_max <0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00106|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .090 _refine_ls_wR_factor_ref .083 _reflns_number_gt 1583 _reflns_number_total 2355 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gg1020.cif _[local]_cod_data_source_block I _cod_original_cell_volume 2119.0(10) _cod_database_code 2011514 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z 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 .110(2) .0454(8) .0680(10) .0050(10) .005(2) .0058(9) O2 .114(2) .0375(8) .099(2) -.0020(10) -.026(2) .0017(9) C1 .138(4) .0420(10) .070(2) .002(2) .012(2) -.0080(10) C2 .113(3) .0460(10) .0560(10) -.005(2) -.004(2) -.0020(10) C3 .080(2) .0400(10) .0590(10) -.0010(10) .001(2) .0000(10) C4 .077(2) .0420(10) .0560(10) .0000(10) -.003(2) .0030(10) C5 .064(2) .0400(10) .0610(10) -.0010(10) .000(2) .0010(10) C6 .068(2) .0410(10) .0590(10) .0000(10) -.001(2) .0030(10) C7 .067(2) .0390(10) .0600(10) -.0020(10) .000(2) .0010(10) C8 .065(2) .0400(10) .0600(10) .0010(10) -.003(2) .0030(10) C9 .062(2) .0390(10) .0600(10) -.0020(10) -.002(2) .0020(10) C10 .068(2) .0390(10) .0610(10) .0010(10) -.002(2) .0020(10) C11 .064(2) .0390(10) .0610(10) -.0020(10) -.002(2) .0010(10) C12 .064(2) .0380(10) .0600(10) .0010(10) -.003(2) .0010(10) C13 .065(2) .0400(10) .0610(10) -.0020(10) -.001(2) .0010(10) C14 .065(2) .0380(10) .0600(10) .0000(10) .000(2) .0010(10) C15 .066(2) .0390(10) .0610(10) -.0010(10) -.002(2) -.0010(10) C16 .064(2) .0400(10) .060(2) .0010(10) -.002(2) -.0020(10) C17 .067(2) .0400(10) .0600(10) .0000(10) -.003(2) -.0030(10) C18 .069(2) .0390(10) .0610(10) .0030(10) -.003(2) -.0010(10) C19 .069(2) .0410(10) .062(2) .0000(10) -.003(2) -.0030(10) C20 .073(2) .0400(10) .067(2) .0010(10) -.002(2) -.0010(10) C21 .082(3) .0390(10) .075(2) .0020(10) -.001(2) .0000(10) 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_occupancy O1 -1.0589(4) -.23208(3) -.6415(4) .0747(6) Uani d . 1.00 O2 -1.0627(4) .22760(3) -1.0705(5) .0836(7) Uani d . 1.00 C1 -.9982(6) -.22978(4) -.9085(7) .0830(10) Uani d . 1.00 C2 -1.0545(6) -.20709(4) -1.0268(6) .0715(9) Uani d . 1.00 C3 -.9661(5) -.18604(4) -.8983(6) .0595(8) Uani d . 1.00 C4 -1.0384(5) -.16364(4) -1.0119(6) .0584(8) Uani d . 1.00 C5 -.9575(5) -.14210(4) -.8880(6) .0549(7) Uani d . 1.00 C6 -1.0361(5) -.11986(4) -.9999(6) .0559(8) Uani d . 1.00 C7 -.9568(5) -.09813(4) -.8779(6) .0553(7) Uani d . 1.00 C8 -1.0377(5) -.07600(4) -.9907(6) .0550(7) Uani d . 1.00 C9 -.9586(4) -.05416(4) -.8718(6) .0537(7) Uani d . 1.00 C10 -1.0396(5) -.03217(4) -.9865(6) .0558(7) Uani d . 1.00 C11 -.9597(4) -.01026(4) -.8692(6) .0546(7) Uani d . 1.00 C12 -1.0395(4) .01170(4) -.9854(6) .0541(7) Uani d . 1.00 C13 -.9600(4) .03370(4) -.8694(6) .0550(7) Uani d . 1.00 C14 -1.0403(5) .05562(4) -.9876(6) .0548(7) Uani d . 1.00 C15 -.9608(5) .07764(4) -.8736(6) .0555(7) Uani d . 1.00 C16 -1.0401(5) .09944(4) -.9947(6) .0545(7) Uani d . 1.00 C17 -.9596(5) .12167(4) -.8839(6) .0556(7) Uani d . 1.00 C18 -1.0404(5) .14326(4) -1.0082(6) .0564(7) Uani d . 1.00 C19 -.9612(5) .16574(4) -.9042(6) .0574(8) Uani d . 1.00 C20 -1.0465(5) .18680(4) -1.0349(6) .0598(8) Uani d . 1.00 C21 -.9723(5) .20936(4) -.9359(6) .0653(9) Uani d . 1.00 H1A -.8715 -.2311 -.9209 .0903 Uiso calc C1. 1.00 H1B -1.0560 -.2417 -1.0173 .0903 Uiso calc C1. 1.00 H1O -1.1937 -.2308 -.6318 .0898 Uiso calc O1. 1.00 H2A -1.0255 -.2070 -1.2098 .0847 Uiso calc C2. 1.00 H2B -1.1875 -.2056 -1.0095 .0847 Uiso calc C2. 1.00 H2O -1.0137 .2420 -1.0100 .0948 Uiso calc O2. 1.00 H3A -.9945 -.1862 -.7134 .0679 Uiso calc C3. 1.00 H3B -.8387 -.1867 -.9240 .0679 Uiso calc C3. 1.00 H4A -1.0101 -.1634 -1.1957 .0701 Uiso calc C4. 1.00 H4B -1.1693 -.1633 -.9902 .0701 Uiso calc C4. 1.00 H5A -.9851 -.1424 -.7020 .0648 Uiso calc C5. 1.00 H5B -.8296 -.1420 -.9131 .0648 Uiso calc C5. 1.00 H6A -1.0114 -.1196 -1.1843 .0675 Uiso calc C6. 1.00 H6B -1.1669 -.1199 -.9732 .0675 Uiso calc C6. 1.00 H7A -.9847 -.0984 -.6920 .0650 Uiso calc C7. 1.00 H7B -.8291 -.0980 -.9031 .0650 Uiso calc C7. 1.00 H8A -1.0115 -.0758 -1.1750 .0648 Uiso calc C8. 1.00 H8B -1.1667 -.0761 -.9634 .0648 Uiso calc C8. 1.00 H9A -.9861 -.0542 -.6867 .0631 Uiso calc C9. 1.00 H9B -.8310 -.0539 -.8985 .0631 Uiso calc C9. 1.00 H10A -1.0156 -.0320 -1.1708 .0658 Uiso calc C10. 1.00 H10B -1.1689 -.0321 -.9565 .0658 Uiso calc C10. 1.00 H11A -.9855 -.0101 -.6835 .0644 Uiso calc C11. 1.00 H11B -.8311 -.0102 -.8962 .0644 Uiso calc C11. 1.00 H12A -1.0141 .0117 -1.1698 .0628 Uiso calc C12. 1.00 H12B -1.1682 .0117 -.9566 .0628 Uiso calc C12. 1.00 H13A -.9843 .0338 -.6832 .0658 Uiso calc C13. 1.00 H13B -.8302 .0337 -.8965 .0658 Uiso calc C13. 1.00 H14A -1.0151 .0555 -1.1716 .0639 Uiso calc C14. 1.00 H14B -1.1684 .0556 -.9573 .0639 Uiso calc C14. 1.00 H15A -.9851 .0780 -.6874 .0663 Uiso calc C15. 1.00 H15B -.8304 .0777 -.8998 .0663 Uiso calc C15. 1.00 H16A -1.0151 .0991 -1.1790 .0642 Uiso calc C16. 1.00 H16B -1.1683 .0996 -.9644 .0642 Uiso calc C16. 1.00 H17A -.9824 .1223 -.6969 .0666 Uiso calc C17. 1.00 H17B -.8287 .1218 -.9107 .0666 Uiso calc C17. 1.00 H18A -1.0158 .1426 -1.1934 .0654 Uiso calc C18. 1.00 H18B -1.1685 .1433 -.9783 .0654 Uiso calc C18. 1.00 H19A -.9837 .1666 -.7168 .0704 Uiso calc C19. 1.00 H19B -.8309 .1660 -.9318 .0704 Uiso calc C19. 1.00 H20A -1.0242 .1857 -1.2213 .0706 Uiso calc C20. 1.00 H20B -1.1756 .1865 -1.0043 .0706 Uiso calc C20. 1.00 H21A -.8405 .2101 -.9723 .0802 Uiso calc C21. 1.00 H21B -.9891 .2107 -.7512 .0802 Uiso calc C21. 1.00 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .018 .009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H .000 .000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O .049 .032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 7 -1 0 6 -1 0 10 -1 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_555 112.0(3) yes C1 C2 C3 1_555 1_555 1_555 114.7(3) yes C2 C3 C4 1_555 1_555 1_555 112.3(3) yes C3 C4 C5 1_555 1_555 1_555 114.6(3) yes C4 C5 C6 1_555 1_555 1_555 113.6(3) yes C5 C6 C7 1_555 1_555 1_555 114.3(3) yes C6 C7 C8 1_555 1_555 1_555 113.7(3) yes C7 C8 C9 1_555 1_555 1_555 114.2(3) yes C8 C9 C10 1_555 1_555 1_555 113.8(3) yes C9 C10 C11 1_555 1_555 1_555 113.9(2) yes C10 C11 C12 1_555 1_555 1_555 113.9(2) yes C11 C12 C13 1_555 1_555 1_555 114.2(2) yes C12 C13 C14 1_555 1_555 1_555 113.9(2) yes C13 C14 C15 1_555 1_555 1_555 114.2(3) yes C14 C15 C16 1_555 1_555 1_555 113.9(3) yes C15 C16 C17 1_555 1_555 1_555 114.3(3) yes C16 C17 C18 1_555 1_555 1_555 113.5(3) yes C17 C18 C19 1_555 1_555 1_555 114.8(3) yes C18 C19 C20 1_555 1_555 1_555 112.7(3) yes C19 C20 C21 1_555 1_555 1_555 114.2(3) yes O2 C21 C20 1_555 1_555 1_555 108.9(3) yes 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 1.424(4) yes O2 C21 1_555 1_555 1.417(3) yes C1 C2 1_555 1_555 1.501(4) yes C2 C3 1_555 1_555 1.523(4) yes C3 C4 1_555 1_555 1.513(3) yes C4 C5 1_555 1_555 1.514(4) yes C5 C6 1_555 1_555 1.518(3) yes C6 C7 1_555 1_555 1.515(3) yes C7 C8 1_555 1_555 1.521(3) yes C8 C9 1_555 1_555 1.513(3) yes C9 C10 1_555 1_555 1.518(3) yes C10 C11 1_555 1_555 1.516(4) yes C11 C12 1_555 1_555 1.516(3) yes C12 C13 1_555 1_555 1.516(3) yes C13 C14 1_555 1_555 1.519(3) yes C14 C15 1_555 1_555 1.513(3) yes C15 C16 1_555 1_555 1.516(3) yes C16 C17 1_555 1_555 1.520(3) yes C17 C18 1_555 1_555 1.517(3) yes C18 C19 1_555 1_555 1.517(3) yes C19 C20 1_555 1_555 1.519(4) yes C20 C21 1_555 1_555 1.499(3) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 C3 1_555 1_555 1_555 1_555 65.1(5) yes O2 C21 C20 C19 1_555 1_555 1_555 1_555 -179.6(3) yes