#------------------------------------------------------------------------------ #$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $ #$Revision: 17004 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006267.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_2006267 loop_ _publ_author_name 'Suh, Il-Hwan' 'Choi, Sungjo' 'Lewis, David E.' 'Jensen, William P. ' _publ_section_title ; Two Related Benzylcamphor Dimers ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 963 _journal_page_last 967 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C34 H42 O2' _chemical_formula_sum 'C34 H42 O2' _chemical_formula_weight 482.70 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 10.6524(12) _cell_length_b 10.6524(12) _cell_length_c 25.548(4) _cell_measurement_temperature 293 _cell_volume 2899.0(6) _diffrn_ambient_temperature 293 _exptl_crystal_density_diffrn 1.106 _refine_ls_R_factor_obs .047 _refine_ls_wR_factor_obs .027 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 18 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2006267 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-y,1/2+x,1/4+z -x,-y,1/2+z 1/2+y,1/2-x,3/4+z 1/2-x,1/2+y,1/4-z y,x,-z 1/2+x,1/2-y,3/4-z -y,-x,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 _atom_site_aniso_type_symbol O1 .051(3) .110(5) .050(3) .007(3) .000(3) .035(3) O C1 .034(4) .036(4) .042(4) .000(4) -.004(3) .004(3) C C2 .038(4) .045(4) .036(3) .003(4) -.007(4) .000(4) C C3 .056(5) .038(5) .037(4) .011(4) -.001(4) -.004(4) C C4 .036(5) .092(7) .055(5) .010(5) -.001(4) .004(5) C C5 .065(6) .106(8) .077(6) -.024(5) -.001(5) -.022(6) C C6 .039(5) .064(6) .103(6) -.006(5) .011(5) .018(5) C C7 .037(5) .063(5) .046(4) .012(4) .000(4) .011(4) C C8 .039(5) .092(6) .042(4) .017(5) .006(4) .007(4) C C9 .051(5) .139(9) .076(6) .031(6) .017(5) .024(6) C C10 .086(7) .075(6) .065(5) .042(5) -.010(6) -.009(5) C C11 .066(7) .144(9) .066(6) .038(7) -.016(4) .025(6) C C12 .040(4) .039(5) .041(4) .009(4) -.006(4) .001(4) C C13 .051(5) .048(5) .052(4) -.001(4) .002(4) -.004(4) C C14 .053(5) .061(6) .063(5) -.018(5) .004(4) .004(5) C C15 .053(5) .092(7) .055(5) -.006(5) .011(4) .019(5) C C16 .082(6) .075(6) .044(5) -.001(5) .020(5) -.001(5) C C17 .070(5) .038(5) .042(4) .005(4) .009(4) -.003(4) C 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_refinement_flags _atom_site_type_symbol O1 .9291(4) .5977(4) .11135(14) .070(3) Uani ? . O C1 .8233(5) .7784(5) .02817(18) .037(4) Uani ? . C C2 .9299(6) .6834(5) .0223(2) .040(4) Uani ? . C C3 .9871(6) .6351(6) .0738(2) .044(4) Uani ? . C C4 1.1297(6) .6386(7) .0694(2) .061(6) Uani ? . C C5 1.1570(7) .7831(8) .0752(3) .083(6) Uani ? . C C6 1.1062(6) .8380(7) .0231(3) .069(5) Uani ? . C C7 1.0513(6) .7242(6) -.0060(2) .049(4) Uani ? . C C8 1.1465(6) .6197(7) .0099(2) .057(5) Uani ? . C C9 1.2822(6) .6435(8) -.0095(3) .089(7) Uani ? . C C10 1.1094(8) .4872(7) -.0081(3) .075(6) Uani ? . C C11 1.2002(7) .5547(9) .1075(3) .092(7) Uani ? . C C12 .7184(5) .7289(6) .0626(2) .040(4) Uani ? . C C13 .6723(6) .6078(6) .0592(2) .051(4) Uani ? . C C14 .5796(6) .5656(7) .0933(2) .059(5) Uani ? . C C15 .5328(6) .6434(8) .1314(3) .067(6) Uani ? . C C16 .5759(7) .7651(7) .1353(2) .067(6) Uani ? . C C17 .6683(6) .8058(5) .1012(2) .050(4) Uani ? . C H17 .701 .902 .105 .045(16) Uiso ? . H H16 .541 .829 .167 .13(3) Uiso ? . H H15 .461 .614 .158 .12(3) Uiso ? . H H14 .543 .470 .090 .07(2) Uiso ? . H H13 .707 .542 .030 .08(2) Uiso ? . H H2 .893 .603 .000 .061(18) Uiso ? . H H5A 1.103 .816 .106 .10(3) Uiso ? . H H5B 1.251 .806 .087 .16(4) Uiso ? . H H6A 1.186 .880 .003 .071(19) Uiso ? . H H6B 1.043 .915 .028 .059(19) Uiso ? . H H7 1.043 .742 -.048 .09(2) Uiso ? . H H9A 1.280 .652 -.049 .11(3) Uiso ? . H H10A 1.173 .420 .008 .09(2) Uiso ? . H H9B 1.350 .573 .006 .12(3) Uiso ? . H H9C 1.320 .736 .010 .16(4) Uiso ? . H H10C 1.015 .477 .007 .19(3) Uiso ? . H H11B 1.142 .472 .107 .16(4) Uiso ? . H H11C 1.189 .600 .145 .12(3) Uiso ? . H H1 .863 .880 .047 .055(16) Uiso ? . H H11A 1.291 .517 .097 .20(4) Uiso ? . H H10B 1.068 .481 -.048 .14(3) Uiso ? . H 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 C3 . . 1.209(7) y C1 C1 . 6 1.591(9) y C1 C2 . . 1.528(8) y C1 C12 . . 1.517(8) no C2 C3 . . 1.538(8) y C2 C7 . . 1.545(9) y C3 C4 . . 1.523(9) y C4 C5 . . 1.573(11) y C4 C8 . . 1.545(9) y C4 C11 . . 1.520(9) no C5 C6 . . 1.551(10) y C6 C7 . . 1.538(10) y C7 C8 . . 1.560(9) y C8 C9 . . 1.549(9) no C8 C10 . . 1.536(10) no C12 C13 . . 1.383(9) no C12 C17 . . 1.389(9) no C13 C14 . . 1.392(9) no C14 C15 . . 1.372(11) no C15 C16 . . 1.379(11) no C16 C17 . . 1.384(9) no