#------------------------------------------------------------------------------ #$Date: 2020-04-06 19:32:57 +0300 (Mon, 06 Apr 2020) $ #$Revision: 250400 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/45/8104545.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_8104545 loop_ _publ_author_name 'Natalia V. Zubkova' 'Igor V. Pekov' 'Evgeny V. Sereda' 'Vasiliy O. Yapaskurt' 'Dmitry Yu. Pushcharovsky' _publ_section_title ; The crystal structure of hibbingite, orthorhombic Fe2Cl(OH)3 ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 379 _journal_page_last 382 _journal_paper_doi 10.1515/zkri-2018-2124 _journal_volume 234 _journal_year 2019 _chemical_formula_sum 'Cl Fe2 H3 O3' _chemical_formula_weight 198.17 _chemical_name_common ; Hibbingite ; _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 6.3373(2) _cell_length_b 6.9892(2) _cell_length_c 9.3457(3) _cell_volume 413.95(2) _diffrn_ambient_temperature 293 _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 7.50 _exptl_crystal_density_diffrn 3.18 _exptl_crystal_F_000 384 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_number_parameters 42 _refine_ls_number_reflns 556 _refine_ls_R_factor_all 0.0232 _refine_ls_R_factor_gt 0.0207 _refine_ls_wR_factor_gt 0.0417 _refine_ls_wR_factor_ref 0.0429 _cod_data_source_file Zeitschrift-Fur-Kristallographie-2019-234-379.cif _cod_data_source_block 1 _cod_original_cell_volume 413.95(3) _cod_database_code 8104545 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 1/2-x,-y,1/2+z 3 1/2+x,1/2-y,1/2-z 4 -x,1/2+y,-z 5 -x,-y,-z 6 1/2+x,y,1/2-z 7 1/2-x,1/2+y,1/2+z 8 x,1/2-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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Fe1 0.0136(3) 0.0108(2) 0.0115(2) -0.0018(2) 0.0008(2) -0.0011(2) Fe2 0.0098(2) 0.0130(2) 0.0128(2) 0.0000 -0.0020(2) 0.0000 Cl 0.0132(4) 0.0166(3) 0.0149(4) 0.0000 -0.0018(3) 0.0000 O1 0.0083(11) 0.0150(10) 0.0143(10) 0.0000 0.0012(9) 0.0000 O2 0.0143(8) 0.0119(7) 0.0142(8) -0.0038(7) -0.0011(6) -0.0012(6) 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 Uani 0.00000 0.00000 0.00000 1.000 0.0120(1) . . . . Fe2 Fe Uani 0.19832(7) 0.25000 0.25132(4) 1.000 0.0119(1) . . . . Cl Cl Uani 0.31086(12) 0.75000 0.03467(8) 1.000 0.0149(2) . . . . O1 O Uani 0.1803(4) 0.25000 0.0187(2) 1.000 0.0125(6) . . . . O2 O Uani 0.4478(2) 0.0528(2) 0.28230(16) 1.000 0.0135(4) . . . . H1 H Uiso 0.306(2) 0.25000 -0.012(3) 1.000 0.017(10) . . . . H2 H Uiso 0.437(4) -0.034(3) 0.220(2) 1.000 0.036(9) . . . . loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl 0.1484 0.1585 ' 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' H H 0.0000 0.0000 ' 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 Cl Fe1 O1 97.71(6) 1_545 . . yes O1 Fe1 O2 98.16(6) . . 2_554 yes Cl Fe1 O1 82.29(6) 4_545 . . yes O1 Fe1 O1 180.00 . . 4_545 yes O1 Fe1 O2 81.84(6) . . 6_455 yes Cl Fe1 O2 83.41(4) 1_545 . 2_554 yes Cl Fe1 Cl 180.00 1_545 . 4_545 yes Cl Fe1 O1 82.29(6) 1_545 . 4_545 yes Cl Fe1 O2 96.59(4) 1_545 . 6_455 yes Cl Fe1 O2 96.59(4) 4_545 . 2_554 yes O1 Fe1 O2 81.84(6) 4_545 . 2_554 yes O2 Fe1 O2 180.00 2_554 . 6_455 yes Cl Fe1 O1 97.71(6) 4_545 . 4_545 yes Cl Fe1 O2 83.41(4) 4_545 . 6_455 yes O1 Fe1 O2 98.16(6) 4_545 . 6_455 yes O1 Fe2 O2 100.12(7) . . . yes Cl Fe2 O1 175.74(7) 2_565 . . yes O1 Fe2 O2 79.24(7) . . 3_455 yes O1 Fe2 O2 79.24(7) . . 6_455 yes O1 Fe2 O2 100.12(7) . . 8_555 yes Cl Fe2 O2 83.09(4) 2_565 . . yes O2 Fe2 O2 179.35(6) . . 3_455 yes O2 Fe2 O2 98.97(5) . . 6_455 yes O2 Fe2 O2 81.23(5) . . 8_555 yes Cl Fe2 O2 97.55(4) 2_565 . 3_455 yes Cl Fe2 O2 97.55(4) 2_565 . 6_455 yes Cl Fe2 O2 83.09(4) 2_565 . 8_555 yes O2 Fe2 O2 80.84(5) 3_455 . 6_455 yes O2 Fe2 O2 98.97(5) 3_455 . 8_555 yes O2 Fe2 O2 179.35(6) 6_455 . 8_555 yes Fe1 Cl Fe2 82.04(2) 1_565 . 2_564 yes Fe1 Cl Fe1 82.38(2) 1_565 . 4_555 yes Fe1 Cl Fe2 82.04(2) 4_555 . 2_564 yes Fe1 O1 Fe2 96.43(6) . . . yes Fe1 O1 Fe1 113.03(11) . . 4_555 yes Fe1 O1 Fe2 96.43(6) 4_555 . . yes Fe1 O2 Fe2 111.44(6) 2_555 . . yes Fe2 O2 Fe2 96.63(6) . . 3_555 yes Fe1 O2 Fe2 98.04(6) 2_555 . 3_555 yes Fe1 O1 H1 119.0(5) . . . no Fe2 O1 H1 106.8(18) . . . no Fe1 O1 H1 119.0(5) 4_555 . . no Fe2 O2 H2 108.3(16) . . . no Fe1 O2 H2 123.8(14) 2_555 . . no Fe2 O2 H2 115.1(16) 3_555 . . no 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 2.0950(14) . . yes Fe1 Cl 2.6531(6) . 1_545 yes Fe1 O2 2.0941(15) . 2_554 yes Fe1 Cl 2.6531(6) . 4_545 yes Fe1 O1 2.0950(14) . 4_545 yes Fe1 O2 2.0941(15) . 6_455 yes Fe2 O1 2.1770(19) . . yes Fe2 O2 2.1173(14) . . yes Fe2 Cl 2.6487(8) . 2_565 yes Fe2 O2 2.1258(14) . 3_455 yes Fe2 O2 2.1258(14) . 6_455 yes Fe2 O2 2.1173(14) . 8_555 yes O1 H1 0.847(15) . . no O2 H2 0.84(2) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O1 H1 Cl 0.847(15) 2.437(13) 3.263(3) 165(2) 4_645 yes O2 H2 Cl 0.84(2) 2.43(2) 3.2539(16) 165(2) 1_545 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 O1 Fe1 81.54(8) . . . . no O2 Fe2 O2 Fe1 -82.86(6) . . 6_455 . no