#------------------------------------------------------------------------------ #$Date: 2014-10-25 20:23:10 +0300 (Sat, 25 Oct 2014) $ #$Revision: 125873 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104740.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_2104740 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_structural 'Fe7 S8' _chemical_formula_sum 'Fe7 S8' _chemical_formula_weight 647.435 _chemical_name_common 'Pyrrhotite 4C' _chemical_name_mineral 'Pyrrhotite 4C' _chemical_name_structure_type Pyrrhotite _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 117.8317(53) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9380(10) _cell_length_b 6.85191(45) _cell_length_c 12.94671(98) _cell_volume 936.51(13) _exptl_absorpt_coefficient_mu 18.5959(26) _exptl_crystal_density_diffrn 4.59203(64) _pd_block_id 2010-05-12T23:53|Pyrrhotite4C-Strained|A.Elliot|5Ca2 _pd_proc_ls_profile_function ; Crystallite size and strain modelled with Lorentzian and Gaussian component convolutions 4C Strained Phase CS_L(cspyrrhotite4, 99.05673`_6.02077_LIMIT_MIN_50 min =50; max =1000;) Strain_L(spyrrhotite4, 0.46149`_0.01537 min 0.0001 max 1) ; _refine_ls_R_I_factor 0.01191 _[local]_cod_data_source_file kd5037.cif _[local]_cod_data_source_block (5Ca2)_Pyrrhotite_4C_Strained _cod_original_cell_volume 936.51(14) _cod_database_code 2104740 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 ; ; ; ; _journal_paper_doi 10.1107/S0108768110011845