#------------------------------------------------------------------------------ #$Date: 2020-04-05 18:57:46 +0300 (Sun, 05 Apr 2020) $ #$Revision: 250386 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557743.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557743 loop_ _publ_author_name 'Seungyeol Lee' 'Huifang Xu' _publ_section_title ; The crystal structure and Gibbs free energy of formation of chukanovite as an oxidation product of carbon steel in human liver ; _journal_name_full 'Chemical Geology' _journal_page_first 180 _journal_page_last 188 _journal_paper_doi 10.1016/j.chemgeo.2018.04.033 _journal_volume 488 _journal_year 2018 _chemical_formula_sum 'C H2 Fe2 O5' _chemical_formula_weight 205.714 _chemical_name_common ; chukanovite Fe2(CO3)(OH)2 ; _space_group_IT_number 14 _space_group_name_Hall '-P 2yab' _space_group_name_H-M_alt 'P 1 21/a 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90. _cell_angle_beta 97.73(3) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 12.402(2) _cell_length_b 9.414(1) _cell_length_c 3.216(1) _cell_volume 372.06(14) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _pd_proc_ls_prof_wR_factor 0.0733 _cod_data_source_file Chemical-Geology-2018-488-180.cif _cod_data_source_block 1 _cod_depositor_comments ; Powder diffraction - Rietveld refinement ; _cod_original_sg_symbol_H-M 'P 21/a' _cod_database_code 1557743 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,1/2+y,-z 3 -x,-y,-z 4 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe Uiso 0.2109(5) 0.00090(10) 0.9588(5) 1.000 0.075(9) . . . . Fe2 Fe Uiso 0.3949(5) 0.7688(3) 0.5651(3) 1.000 0.075(9) . . . . O1 O Uiso 0.1401(3) 0.8644(5) 0.3691(6) 1.000 0.081(8) . . . . Oh4 O Uiso 0.3794(8) 0.8997(5) 0.0576(5) 1.000 0.063(7) . . . . O2 O Uiso 0.2342(2) 0.6671(5) 0.5479(5) 1.000 0.081(8) . . . . Oh5 O Uiso 0.4266(5) 0.6181(7) 0.1327(3) 1.000 0.063(7) . . . . O3 O Uiso 0.0539(2) 0.6715(6) 0.5552(7) 1.000 0.081(8) . . . . C C Uiso 0.1436(7) 0.7331(5) 0.4935(4) 1.000 0.217(16) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Fe1 O1 91.70(18) 1_545 . 1_546 yes O1 Fe1 Oh4 96.86(17) 1_545 . 1_546 yes O1 Fe1 O2 85.35(13) 1_545 . 2_546 yes O1 Fe1 Oh5 88.0(2) 1_545 . 2_546 yes O1 Fe1 O2 169.25(18) 1_545 . 2_547 yes O1 Fe1 Oh4 96.25(19) 1_546 . 1_546 yes O1 Fe1 O2 171.9(3) 1_546 . 2_546 yes O1 Fe1 Oh5 90.6(3) 1_546 . 2_546 yes O1 Fe1 O2 95.37(14) 1_546 . 2_547 yes Oh4 Fe1 O2 91.6(2) 1_546 . 2_546 yes Oh4 Fe1 Oh5 171.5(3) 1_546 . 2_546 yes Oh4 Fe1 O2 90.4(2) 1_546 . 2_547 yes O2 Fe1 Oh5 81.80(17) 2_546 . 2_546 yes O2 Fe1 O2 86.55(14) 2_546 . 2_547 yes O2 Fe1 Oh5 83.86(18) 2_547 . 2_546 yes Oh4 Fe2 O2 104.8(3) . . . yes Oh4 Fe2 Oh5 83.20(19) . . . yes Oh4 Fe2 Oh4 104.4(2) . . 1_556 yes Oh4 Fe2 Oh5 175.5(5) . . 1_556 yes Oh4 Fe2 O3 79.0(3) . . 4_565 yes O2 Fe2 Oh5 86.5(2) . . . yes Oh4 Fe2 O2 95.9(3) 1_556 . . yes O2 Fe2 Oh5 79.0(2) . . 1_556 yes O2 Fe2 O3 169.9(3) . . 4_565 yes Oh4 Fe2 Oh5 171.1(3) 1_556 . . yes Oh5 Fe2 Oh5 94.8(2) . . 1_556 yes Oh5 Fe2 O3 84.7(3) . . 4_565 yes Oh4 Fe2 Oh5 77.30(17) 1_556 . 1_556 yes Oh4 Fe2 O3 92.2(3) 1_556 . 4_565 yes Oh5 Fe2 O3 96.8(3) 1_556 . 4_565 yes Fe1 O1 C 140.5(4) 1_564 . . yes Fe1 O1 C 106.10(18) 1_565 . . yes Fe1 O1 Fe1 91.70(19) 1_564 . 1_565 yes Fe2 Oh4 Fe2 104.4(2) . . 1_554 yes Fe1 Oh4 Fe2 110.6(4) 1_564 . . yes Fe1 Oh4 Fe2 109.0(3) 1_564 . 1_554 yes Fe2 O2 C 124.7(4) . . . yes Fe1 O2 Fe2 87.85(17) 2_556 . . yes Fe1 O2 Fe2 95.55(19) 2_557 . . yes Fe1 O2 C 123.0(2) 2_556 . . yes Fe1 O2 C 127.5(3) 2_557 . . yes Fe1 O2 Fe1 86.55(17) 2_556 . 2_557 yes Fe2 Oh5 Fe2 94.8(3) . . 1_554 yes Fe1 Oh5 Fe2 103.9(3) 2_556 . . yes Fe1 Oh5 Fe2 99.8(2) 2_556 . 1_554 yes Fe2 O3 C 136.6(5) 4_465 . . yes O1 C O2 119.9(7) . . . yes O1 C O3 118.7(7) . . . yes O2 C O3 121.4(5) . . . yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 O1 2.360(4) . 1_545 yes Fe1 O1 2.115(5) . 1_546 yes Fe1 Oh4 2.280(11) . 1_546 yes Fe1 O2 2.422(4) . 2_546 yes Fe1 Oh5 2.019(8) . 2_546 yes Fe1 O2 2.267(4) . 2_547 yes Fe2 Oh4 2.033(4) . . yes Fe2 O2 2.205(7) . . yes Fe2 Oh5 2.061(6) . . yes Fe2 Oh4 2.036(4) . 1_556 yes Fe2 Oh5 2.304(5) . 1_556 yes Fe2 O3 2.055(7) . 4_565 yes O1 C 1.298(6) . . yes O2 C 1.275(8) . . yes O3 C 1.293(9) . . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Fe2 Oh4 Fe2 -79.8(5) . . . 1_554 no O2 Fe2 Oh4 Fe1 37.3(2) . . . 1_564 no Oh5 Fe2 Oh4 Fe2 4.7(4) . . . 1_554 no Oh5 Fe2 Oh4 Fe1 121.8(3) . . . 1_564 no Oh4 Fe2 Oh4 Fe2 180.0(5) 1_556 . . 1_554 no Oh4 Fe2 Oh4 Fe1 -62.9(4) 1_556 . . 1_564 no O3 Fe2 Oh4 Fe2 90.6(4) 4_565 . . 1_554 no O3 Fe2 Oh4 Fe1 -152.4(2) 4_565 . . 1_564 no Oh4 Fe2 O2 C -47.5(3) . . . . no Oh4 Fe2 O2 Fe1 82.0(2) . . . 2_556 no Oh4 Fe2 O2 Fe1 168.3(2) . . . 2_557 no Oh5 Fe2 O2 C -129.5(2) . . . . no Oh5 Fe2 O2 Fe1 0.00(18) . . . 2_556 no Oh5 Fe2 O2 Fe1 86.34(18) . . . 2_557 no Oh4 Fe2 O2 C 59.1(2) 1_556 . . . no Oh4 Fe2 O2 Fe1 -171.36(18) 1_556 . . 2_556 no Oh4 Fe2 O2 Fe1 -85.0(2) 1_556 . . 2_557 no Oh5 Fe2 O2 C 134.9(2) 1_556 . . . no Oh5 Fe2 O2 Fe1 -95.54(18) 1_556 . . 2_556 no Oh5 Fe2 O2 Fe1 -9.22(18) 1_556 . . 2_557 no Oh4 Fe2 Oh5 Fe2 -4.1(4) . . . 1_554 no Oh4 Fe2 Oh5 Fe1 -105.4(4) . . . 2_556 no O2 Fe2 Oh5 Fe2 101.3(2) . . . 1_554 no O2 Fe2 Oh5 Fe1 0.0(2) . . . 2_556 no Oh5 Fe2 Oh5 Fe2 180.0(3) 1_556 . . 1_554 no Oh5 Fe2 Oh5 Fe1 78.7(3) 1_556 . . 2_556 no O3 Fe2 Oh5 Fe2 -83.6(3) 4_565 . . 1_554 no O3 Fe2 Oh5 Fe1 175.1(2) 4_565 . . 2_556 no Oh4 Fe2 Oh4 Fe2 180.0(5) . . 1_556 1_556 no Oh4 Fe2 Oh4 Fe1 61.9(5) . . 1_556 1_565 no O2 Fe2 Oh4 Fe2 73.0(4) . . 1_556 1_556 no O2 Fe2 Oh4 Fe1 -45.1(3) . . 1_556 1_565 no O2 Fe2 Oh5 Fe2 -94.6(3) . . 1_556 1_556 no O2 Fe2 Oh5 Fe1 10.5(2) . . 1_556 2_557 no Oh5 Fe2 Oh5 Fe2 -180.0(3) . . 1_556 1_556 no Oh5 Fe2 Oh5 Fe1 -75.0(3) . . 1_556 2_557 no Oh4 Fe2 O3 C -114.3(3) . . 4_565 4_565 no Oh5 Fe2 O3 C -30.2(3) . . 4_565 4_565 no Fe1 O1 C O2 38.0(5) 1_564 . . . no Fe1 O1 C O2 -75.5(3) 1_565 . . . no Fe1 O1 C O3 -141.2(4) 1_564 . . . no Fe1 O1 C O3 105.3(3) 1_565 . . . no Fe2 O2 C O1 12.4(3) . . . . no Fe1 O2 C O1 -100.9(4) 2_556 . . . no Fe1 O2 C O1 145.1(3) 2_557 . . . no Fe2 O2 C O3 -168.4(2) . . . . no Fe1 O2 C O3 78.4(3) 2_556 . . . no Fe1 O2 C O3 -35.7(4) 2_557 . . . no Fe2 O3 C O1 -7.5(4) 4_465 . . . no Fe2 O3 C O2 173.3(2) 4_465 . . . no