#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101406.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_2101406 loop_ _publ_author_name 'Gorter, S.' 'Rutten-Keulemans, E.' 'Krever, M.' 'Romers, C.' 'Cruickshank, D. W. J.' _publ_section_title ; [18]-Annulene, C~18~H~18~, structure, disorder and H\"uckel's 4n + 2 rule ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 1036 _journal_page_last 1045 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C18 H18' _chemical_formula_sum 'C18 H18' _chemical_formula_weight 234.34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.0 _cell_angle_beta 111.520(10) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 14.984(5) _cell_length_b 4.802(2) _cell_length_c 10.260(3) _cell_volume 686.8(4) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.069 _exptl_crystal_density_diffrn 1.134 _[local]_cod_data_source_file ha0138.cif _[local]_cod_data_source_block ha0138a _cod_database_code 2101406 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C(1) -.11500(10) -.4547(2) .04340(10) C(2) -.10640(10) -.5076(2) .18070(10) C(3) -.04380(10) -.3638(2) .29730(10) C(4) .01570(10) -.1490(2) .28930(10) C(5) .08470(10) -.0080(2) .39780(10) C(6) .14250(10) .2038(2) .37680(10) C(7) .14150(10) .2838(2) .24640(10) C(8) .18850(10) .5044(2) .2142(2) C(9) .17690(10) .5825(2) .0764(2) H(1) -.0720(10) -.309(3) .0330(10) H(2) -.1450(10) -.659(4) .1980(10) H(3) -.0430(10) -.418(3) .387(2) H(4) .0080(10) -.086(3) .194(2) H(5) .0930(10) -.061(3) .494(2) H(6) .1860(10) .310(4) .459(2) H(7) .1020(10) .172(4) .1680(10) H(8) .2320(10) .610(3) .292(2) H(9) .2170(10) .730(4) .066(2) C(1') -.0566 -.3585 .1848 C(2') -.0191 -.2899 .3263 C(3') .0549 -.1062 .3881 C(4') .0938 .0623 .3132 C(5') .1659 .2585 .3603 C(6') .1911 .4285 .2687 C(7') .1467 .4255 .1241 C(8') .1665 .5899 .0280 C(9') .1251 .5543 -.1172 H(1') -.034 -.240 .122 H(2') -.041 -.399 .392 H(3') .080 -.085 .492 H(4') .064 .040 .209 H(5') .204 .275 .463 H(6') .242 .571 .311 H(7') .096 .279 .085 H(8') .212 .748 .064 H(9') .148 .683 -.176 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C(2) C(1) H(1) 114.9(8) C(2) C(1) C(9") 127.10(10) H(1) C(1) C(9") 118.1(8) C(1) C(2) C(3) 124.10(10) C(1) C(2) H(2) 118.3(9) C(3) C(2) H(2) 117.6(9) C(2) C(3) C(4) 124.00(10) C(2) C(3) H(3) 117.4(9) C(4) C(3) H(3) 118.6(9) C(3) C(4) C(5) 128.50(10) C(3) C(4) H(4) 116.0(10) C(5) C(4) H(4) 115.0(10) C(4) C(5) C(6) 123.40(10) C(4) C(5) H(5) 117.0(10) C(6) C(5) H(5) 119.1(9) C(5) C(6) C(7) 124.1(9) C(5) C(6) H(6) 119.5(9) C(7) C(6) H(6) 116.4(9) C(6) C(7) C(8) 128.20(10) C(6) C(7) H(7) 115.5(9) C(8) C(7) H(7) 116.2(9) C(7) C(8) C(9) 124.00(10) C(7) C(8) H(8) 116.7(9) C(9) C(8) H(8) 119.3(9) C(8) C(9) H(9) 116.8(9) C(8) C(9) C(1") 124.70(10) H(9) C(9) C(1") 118.4(9) C(2') C(1') H(1') 115.6 C(2') C(1') C(9''') 128.9 H(1') C(1') C(9''') 115.3 H(2') C(2') C(1') 118.3 H(2') C(2') C(3') 115.7 C(1') C(2') C(3') 125.6 H(3') C(3') C(2') 123.4 H(3') C(3') C(4') 117.7 C(2') C(3') C(4') 123.4 C(3') C(4') C(5') 129.8 C(3') C(4') H(4') 114.4 C(5') C(4') H(4') 115.8 H(5') C(5') C(4') 119.8 H(5') C(5') C(6') 118.0 C(4') C(5') C(6') 122.2 H(6') C(6') C(5') 117.4 H(6') C(6') C(7') 117.6 C(5') C(6') C(7') 124.9 C(6') C(7') C(8') 128.0 C(6') C(7') H(7') 115.4 C(8') C(7') H(7') 116.6 H(8') C(8') C(7') 117.8 H(8') C(8') C(9') 117.9 C(7') C(8') C(9') 124.3 C(8') C(9') C(1''') 125.3 C(8') C(9') H(9') 116.5 C(1') C(9') H(9') 118.2 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.390(3) C(1) H(1) 0.990(10) C(1) C(9") 1.3820(10) C(2) C(3) 1.401(2) C(2) H(2) 0.99(2) C(3) C(4) 1.386(2) C(3) H(3) 0.95(2) C(4) C(5) 1.386(2) C(4) H(4) 0.99(2) C(5) C(6) 1.403(2) C(5) H(5) 0.980(10) C(6) C(7) 1.387(2) C(6) H(6) 1.00(2) C(7) C(8) 1.377(2) C(7) H(7) 0.97(2) C(8) C(9) 1.411(2) C(8) H(8) 0.97(2) C(9) H(9) 0.96(2) C(9) C(1''') 1.382(2) C(1') C(2') 1.391 C(1') C(9") 1.377 C(2') C(3') 1.377 C(3') C(4') 1.384 C(4') C(5') 1.380 C(5') C(6') 1.398 C(6') C(7') 1.385 C(7') C(8') 1.378 C(8') C(9') 1.399 C(9') C(1''') 1.377