#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/74/9007482.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_9007482 loop_ _publ_author_name 'Baur, W. H.' _publ_section_title ;On the crystal chemistry of salt hydrates. III. The determination of the crystal structure of FeSO4*7H2O (melanterite) Locality: synthetic ; _journal_name_full 'Acta Crystallographica' _journal_page_first 1167 _journal_page_last 1174 _journal_paper_doi 10.1107/S0365110X64003000 _journal_volume 17 _journal_year 1964 _chemical_compound_source Synthetic _chemical_formula_sum 'Fe H14 O11 S' _chemical_name_mineral Melanterite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 105.57 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.072 _cell_length_b 6.503 _cell_length_c 11.041 _cell_volume 973.287 _database_code_amcsd 0009289 _exptl_crystal_density_diffrn 1.897 _cod_depositor_comments ; Z value inserted to be consistent with given formula Water oxygen renamed so they are recognized as such Miguel. ; _cod_original_formula_sum 'Fe S O11 H14' _cod_database_code 9007482 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,1/2+z -x,1/2+y,1/2-z -x,-y,-z loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Fe1 0.02048 0.01735 0.02063 -0.00134 0.00730 -0.00140 Fe2 0.01862 0.02250 0.01605 -0.00179 0.00438 0.00140 S 0.01676 0.01800 0.01834 -0.00045 0.00438 -0.00175 O1 0.02886 0.03171 0.01948 -0.00670 0.00803 0.00070 O2 0.02886 0.02935 0.03496 0.00625 0.01972 0.00456 O3 0.02700 0.03214 0.03152 -0.01295 0.00219 -0.01156 O4 0.02886 0.02164 0.03152 0.00759 0.00219 0.00666 O21 0.06051 0.05099 0.04355 0.03260 0.03798 0.01472 O22 0.03631 0.02678 0.03954 -0.00045 0.00146 0.00666 O23 0.02793 0.02228 0.03324 -0.00447 0.00365 0.00456 O24 0.02793 0.04435 0.01948 0.00000 0.00876 0.00280 O25 0.03910 0.03599 0.02808 0.01384 0.00803 0.00175 O26 0.02420 0.03663 0.03725 -0.00402 0.00511 -0.01472 O27 0.03817 0.02399 0.03954 0.00089 0.00657 -0.00666 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.00000 0.00000 0.00000 0.01900 Fe2 0.50000 0.50000 0.00000 0.01900 S 0.22670 0.47090 0.17630 0.01773 O1 0.20450 0.47050 0.03680 0.02533 O2 0.13710 0.53690 0.21160 0.02913 O3 0.30750 0.61570 0.22670 0.03166 O4 0.25560 0.26430 0.22470 0.02786 O21 0.11290 0.38530 0.43220 0.04686 O22 0.10050 0.95740 0.18220 0.03546 O23 0.03050 0.79370 0.43230 0.02913 O24 0.47970 0.45900 0.17970 0.03040 O25 0.43130 0.28500 0.44180 0.03420 O26 0.35360 0.85940 0.44040 0.03166 O27 0.36370 0.00480 0.11420 0.03420 H1 0.14800 0.25900 0.46100 ? H2 0.12600 0.42800 0.35400 ? H3 0.12400 0.81700 0.19600 ? H4 0.15600 0.05100 0.19800 ? H5 0.09000 0.87000 0.46900 ? H6 0.97900 0.88700 0.38700 ? H7 0.42100 0.51400 0.19800 ? H8 0.53600 0.47500 0.25300 ? H9 0.37500 0.27500 0.36900 ? H10 0.41300 0.35900 0.50800 ? H11 0.29700 0.91000 0.46500 ? H12 0.33100 0.77600 0.36500 ? H13 0.31300 0.07700 0.14300 ? H14 0.33400 0.89400 0.05800 ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0009289