#------------------------------------------------------------------------------ #$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011315.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_2011315 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1104 _journal_page_last 1106 _publ_section_title ; Benzo-cis-cyclohexano-14-crown-4 and its lithium thiocyanate complex ; loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Sachleben, Richard A.' _chemical_name_common benzo,cis-cyclohexano-14-crown-4 _chemical_formula_moiety 'C18 H26 O4' _chemical_formula_sum 'C18 H26 O4' _chemical_formula_structural 'C18 H26 O4' _chemical_formula_weight 306.4 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 9.9888(11) _cell_length_b 15.5672(9) _cell_length_c 10.9050(9) _cell_angle_alpha 90.00 _cell_angle_beta 107.841(7) _cell_angle_gamma 90.00 _cell_volume 1614.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 163(2) _exptl_crystal_density_diffrn 1.26 _diffrn_ambient_temperature 163(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 .02977(8) .50591(5) .28511(8) .02213(19) Uani d . 1 . . O C2 .16141(12) .51025(7) .26878(11) .0185(2) Uani d . 1 . . C C3 .27383(12) .46327(7) .34711(11) .0202(2) Uani d . 1 . . C O4 .25162(10) .41149(6) .44142(9) .0268(2) Uani d . 1 . . O C5 .29291(14) .32301(8) .43957(12) .0247(3) Uani d . 1 . . C H5A .3815 .3191 .4171 .030 Uiso calc R 1 . . H H5B .2192 .2906 .3745 .030 Uiso calc R 1 . . H C6 .31347(13) .28578(8) .57208(12) .0249(3) Uani d . 1 . . C H6A .3871 .3191 .6358 .030 Uiso calc R 1 . . H H6B .3474 .2259 .5737 .030 Uiso calc R 1 . . H C7 .18109(13) .28626(8) .61168(11) .0226(3) Uani d . 1 . . C H7A .2023 .2674 .7023 .027 Uiso calc R 1 . . H H7B .1410 .3449 .6038 .027 Uiso calc R 1 . . H O8 .08379(8) .22881(5) .52851(8) .02079(19) Uani d . 1 . . O C9 -.04501(12) .21903(7) .55798(11) .0183(2) Uani d . 1 . . C H9 -.0222 .2016 .6504 .022 Uiso calc R 1 . . H C10 -.13192(12) .30154(7) .53830(11) .0184(2) Uani d . 1 . . C H10 -.0777 .3469 .5980 .022 Uiso calc R 1 . . H O11 -.15526(9) .32837(5) .40792(8) .02013(19) Uani d . 1 . . O C12 -.18412(13) .41780(7) .38833(12) .0222(3) Uani d . 1 . . C H12A -.1084 .4518 .4486 .027 Uiso calc R 1 . . H H12B -.2742 .4319 .4039 .027 Uiso calc R 1 . . H C13 -.19275(12) .43860(8) .25042(12) .0228(3) Uani d . 1 . . C H13A -.2595 .3984 .1922 .027 Uiso calc R 1 . . H H13B -.2306 .4974 .2299 .027 Uiso calc R 1 . . H C14 -.05251(12) .43289(7) .22480(11) .0202(2) Uani d . 1 . . C H14A -.0038 .3790 .2611 .024 Uiso calc R 1 . . H H14B -.0665 .4335 .1309 .024 Uiso calc R 1 . . H C15 .18308(13) .56648(7) .17765(12) .0223(3) Uani d . 1 . . C H15 .1063 .5986 .1245 .027 Uiso calc R 1 . . H C16 .31557(14) .57619(8) .16336(12) .0258(3) Uani d . 1 . . C H16 .3295 .6144 .1004 .031 Uiso calc R 1 . . H C17 .42707(13) .52973(8) .24170(13) .0268(3) Uani d . 1 . . C H17 .5182 .5362 .2327 .032 Uiso calc R 1 . . H C18 .40699(13) .47375(8) .33333(12) .0254(3) Uani d . 1 . . C H18 .4844 .4423 .3870 .031 Uiso calc R 1 . . H C19 -.12567(12) .14622(7) .47504(12) .0208(2) Uani d . 1 . . C H19A -.0685 .0931 .4942 .025 Uiso calc R 1 . . H H19B -.1426 .1604 .3830 .025 Uiso calc R 1 . . H C20 -.26653(13) .13050(8) .49947(13) .0247(3) Uani d . 1 . . C H20A -.3200 .0864 .4386 .030 Uiso calc R 1 . . H H20B -.2491 .1082 .5880 .030 Uiso calc R 1 . . H C21 -.35404(13) .21249(8) .48322(12) .0238(3) Uani d . 1 . . C H21A -.3830 .2304 .3917 .029 Uiso calc R 1 . . H H21B -.4401 .2011 .5075 .029 Uiso calc R 1 . . H C22 -.27063(13) .28478(8) .56684(12) .0216(2) Uani d . 1 . . C H22A -.2505 .2694 .6588 .026 Uiso calc R 1 . . H H22B -.3278 .3379 .5508 .026 Uiso calc R 1 . . H 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 .0183(4) .0187(4) .0323(5) -.0023(3) .0121(3) -.0061(3) C2 .0184(5) .0156(5) .0234(5) -.0016(4) .0091(4) -.0041(4) C3 .0233(6) .0179(5) .0221(6) -.0009(4) .0109(5) .0008(4) O4 .0361(5) .0209(4) .0301(5) .0082(4) .0201(4) .0086(4) C5 .0279(6) .0192(6) .0315(7) .0059(5) .0157(5) .0046(5) C6 .0187(6) .0250(6) .0297(6) .0012(5) .0054(5) .0075(5) C7 .0225(6) .0243(6) .0206(6) -.0037(5) .0060(5) -.0004(5) O8 .0180(4) .0225(4) .0230(4) -.0009(3) .0081(3) -.0035(3) C9 .0189(5) .0187(5) .0189(5) .0004(4) .0080(4) .0007(4) C10 .0212(6) .0168(5) .0190(5) -.0012(4) .0086(4) -.0024(4) O11 .0269(4) .0141(4) .0211(4) .0006(3) .0098(3) .0010(3) C12 .0226(6) .0146(5) .0327(6) .0026(4) .0132(5) .0027(5) C13 .0172(5) .0203(6) .0303(6) .0018(4) .0064(5) .0056(5) C14 .0210(6) .0166(5) .0237(6) -.0021(4) .0078(5) -.0018(4) C15 .0256(6) .0181(5) .0234(6) .0020(5) .0075(5) .0007(4) C16 .0336(7) .0205(6) .0285(6) -.0032(5) .0170(5) .0021(5) C17 .0222(6) .0272(6) .0349(7) -.0050(5) .0145(5) -.0012(5) C18 .0184(6) .0285(6) .0287(6) .0020(5) .0060(5) .0028(5) C19 .0227(6) .0154(5) .0256(6) .0016(4) .0094(5) -.0013(4) C20 .0265(6) .0183(6) .0317(6) -.0043(5) .0124(5) -.0033(5) C21 .0194(6) .0246(6) .0293(6) -.0017(5) .0104(5) -.0011(5) C22 .0236(6) .0200(6) .0249(6) .0014(5) .0129(5) -.0014(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C2 . 1.3815(13) no O1 C14 . 1.4384(13) no C2 C15 . 1.3902(16) no C2 C3 . 1.3920(16) no C3 O4 . 1.3772(14) no C3 C18 . 1.3932(16) no O4 C5 . 1.4398(14) no C5 C6 . 1.5114(17) no C6 C7 . 1.5116(16) no C7 O8 . 1.4237(14) no O8 C9 . 1.4266(13) no C9 C19 . 1.5183(16) no C9 C10 . 1.5282(16) no C10 O11 . 1.4308(13) no C10 C22 . 1.5326(15) no O11 C12 . 1.4244(13) no C12 C13 . 1.5148(17) no C13 C14 . 1.5127(15) no C15 C16 . 1.3874(17) no C16 C17 . 1.3822(19) no C17 C18 . 1.3860(18) no C19 C20 . 1.5298(16) no C20 C21 . 1.5262(17) no C21 C22 . 1.5254(17) no C5 H5A . .99 no C5 H5B . .99 no C6 H6A . .99 no C6 H6B . .99 no C7 H7A . .99 no C7 H7B . .99 no C9 H9 . 1.00 no C10 H10 . 1.00 no C12 H12A . .99 no C12 H12B . .99 no C13 H13A . .99 no C13 H13B . .99 no C14 H14A . .99 no C14 H14B . .99 no C15 H15 . .95 no C16 H16 . .95 no C17 H17 . .95 no C18 H18 . .95 no C19 H19A . .99 no C19 H19B . .99 no C20 H20A . .99 no C20 H20B . .99 no C21 H21A . .99 no C21 H21B . .99 no C22 H22A . .99 no C22 H22B . .99 no