#------------------------------------------------------------------------------ #$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $ #$Revision: 77586 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/77/9007767.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # 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_9007767 loop_ _publ_author_name 'Leigh, J. S.' 'Whitmire, K. H.' _publ_section_title ; The structures of [Sn{Co(CO4)4}4] and [Pb{Co(CO)4}4] ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 732 _journal_page_last 736 _journal_volume 46 _journal_year 1990 _chemical_formula_structural PbCo4(CO)16 _chemical_formula_sum 'C16 Co4 O16 Pb' _chemical_name_mineral PbCo4(CO)16 _space_group_IT_number 56 _symmetry_space_group_name_Hall '-P 2ab 2ac' _symmetry_space_group_name_H-M 'P c c n' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 12.184 _cell_length_b 12.267 _cell_length_c 17.220 _cell_volume 2573.721 _exptl_crystal_density_diffrn 2.300 _[local]_cod_chemical_formula_sum_orig 'Pb Co4 O16 C16' _cod_database_code 9007767 _amcsd_database_code AMCSD#0009856 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,1/2-y,1/2+z -x,1/2+y,1/2-z 1/2-x,y,1/2+z 1/2+x,-y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2-y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Pb1 0.25000 0.75000 0.41570 0.03572 Co1 0.06600 0.76950 0.32310 0.04559 Co2 0.23140 0.56910 0.50790 0.04306 O11 -0.12500 0.78500 0.22700 0.08866 O12 0.05900 0.53000 0.31600 0.12665 O13 0.19300 0.90800 0.22600 0.10132 O14 -0.03700 0.87100 0.45500 0.12665 O21 0.20700 0.37500 0.60600 0.12665 O22 0.00500 0.63500 0.53100 0.07599 O23 0.30600 0.44200 0.37300 0.08866 O24 0.40300 0.66200 0.61200 0.08866 C11 -0.06000 0.77700 0.26000 0.07599 C12 0.06900 0.62400 0.31800 0.05193 C13 0.14500 0.85500 0.26200 0.04433 C14 0.00200 0.83100 0.40700 0.07599 C21 0.21600 0.45200 0.56900 0.05193 C22 0.09500 0.60200 0.51800 0.06079 C23 0.27700 0.49400 0.42800 0.04686 C24 0.33200 0.63300 0.57200 0.07599