#------------------------------------------------------------------------------ #$Date: 2010-08-08 15:55:23 +0300 (Sun, 08 Aug 2010) $ #$Revision: 1284 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2104739.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_2104739 loop_ _publ_author_name 'Elliot, Alexander Dean' _publ_section_title ; Structure of pyrrhotite 5C (Fe~9~S~10~) ; _journal_coeditor_code KD5037 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 271 _journal_page_last 279 _journal_volume 66 _journal_year 2010 _chemical_formula_sum 'Fe7 S8' _chemical_formula_weight 647.435 _chemical_name_mineral 'Pyrrhotite 4C' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 118.0342(18) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.91383(28) _cell_length_b 6.87079(15) _cell_length_c 12.91089(34) _cell_volume 932.85(4) _exptl_absorpt_coefficient_mu 18.66894(84) _exptl_crystal_density_diffrn 4.61007(21) _pd_block_id 2010-05-12T23:52|Pyrrhotite4C|A.Elliot|5Ca2 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions 4C Phase CS_L(cspyrrhotite4H, 400.00000`_35.46383_LIMIT_MIN_400 min =400; max =2000;) Strain_L(spyrrhotite4H, 0.20000`_0.00565_LIMIT_MAX_0.2 min 0.0001 max 0.2) ; _refine_ls_R_I_factor 0.01490 _[local]_cod_data_source_file kd5037.cif _[local]_cod_data_source_block (5Ca2)_Pyrrhotite_4C _cod_original_cell_volume 932.849(42) _cod_database_code 2104739 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+1/2' 'x, y, z' 'x+1/2, -y+1/2, z+1/2' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Fe1 Fe+2 8 0.126 0.0981 0.9908 1 0.570(23) Fe3 Fe+2 8 0.256 0.1266 0.2462 1 0.570(23) Fe5 Fe+2 8 0.3594 0.1401 0.5 1 0.570(23) Fe7 Fe+2 4 0 0.3931 0.25 1 0.570(23) S1 S 8 0.8957 0.1228 0.8755 1 0.300(24) S2 S 8 0.3531 0.1251 0.1234 1 0.300(24) S3 S 8 0.8601 0.1254 0.1378 1 0.300(24) S4 S 8 0.6024 0.1241 0.6206 1 0.300(24) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe2+ Fe2+ 26.368 1.116 'Default dataset used by TOPAS R3' S S 16.156 0.167 'Default dataset used by TOPAS R3' loop_ _citation_title _citation_page_first _citation_page_last _citation_year _citation_journal_abbrev _citation_journal_volume ; Structure and magnetism in synthetic pyrrhotite Fe7S8: a powder neutron-diffraction study ; 014415-1 014415-12 2004 ; ; ; ;