#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103172.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_2103172 loop_ _publ_author_name 'Marsh, Richard E.' 'Kapon, Moshe' 'Hu, Shengzhi' 'Herbstein, Frank H.' _publ_section_title ; Some 60 new space-group corrections ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 62 _journal_page_last 77 _journal_volume 58 _journal_year 2002 _chemical_formula_sum 'C13 H23 Nd O2' _chemical_name_systematic '[Nd(?3-C3H5)3.(?-C4H8O2)] ' _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.26 _cell_angle_beta 111.26 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.223 _cell_length_b 7.813 _cell_length_c 13.813 _cell_volume 1430.481 _[local]_cod_data_source_file bm0047.cif _[local]_cod_data_source_block CSD_CIF_Table_11S _[local]_cod_cif_authors_sg_H-M ' C2/c ' _[local]_cod_chemical_formula_sum_orig 'C13 H23 O2 Nd' _cod_database_code 2103172 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_type_symbol C Nd loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Nd .0 .34054 .25 O1 .1678 .2675 .4022 C1 .1882 .1095 .4611 C2 .2630 .3572 .4251 C5 .0752 .0835 .1680 C6 .0686 .2204 .1000 C7 .1150 .3747 .1277 C11 .0779 .6527 .3259 C12 .0 .6874 .25