#------------------------------------------------------------------------------ #$Date: 2008-04-03 13:11:48 +0300 (Thu, 03 Apr 2008) $ #$Revision: 326 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2101934.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_2101934 loop_ _publ_author_name 'Brock, C. P.' 'Fu, Y.' _publ_section_title ; Rigid-Body Disorder Models for the High-Temperature Phase of Ferrocene ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 928 _journal_page_last 938 _journal_volume 53 _journal_year 1997 _chemical_formula_sum 'C10 H10 Fe1' _chemical_formula_weight 186.04 _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 120.95(8) _cell_angle_gamma 90.0 _cell_formula_units_Z 2 _cell_length_a 10.443(5) _cell_length_b 7.572(4) _cell_length_c 5.824(4) _cell_volume 395.0(5) _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.0399 _[local]_cod_data_source_file cr0517.cif loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Fe .0 .0 .0 C(11) .0115(7) .2662(6) -.0532(13) C(12) .0408(6) .1712(7) -.2285(7) C(13) .1638(6) .0605(7) -.0739(15) C(14) .2105(7) .0870(9) .1969(11) C(15) .1164(11) .2141(9) .2096(9) H(11) -.0771 .3578 -.1101 H(12) -.0216 .1783 -.4412 H(13) .2108 -.0310 -.1490 H(14) .2990 .0192 .3627 H(15) .1210 .2594 .3868 C(21) .0472(8) .2576(10) .0689(16) C(22) .0319(8) .2073(7) -.1762(9) C(23) .1428(13) .0815(10) -.1228(16) C(24) .2266(6) .0542(7) .1553(16) C(25) .1675(13) .1630(12) .2738(8) H(21) -.0227 .3479 .0942 H(22) -.0515 .2528 -.3690 H(23) .1580 .0151 -.2680 H(24) .3164 -.0366 .2576 H(25) .2047 .1691 .4814