#------------------------------------------------------------------------------ #$Date: 2023-04-10 20:09:01 +0300 (Mon, 10 Apr 2023) $ #$Revision: 282540 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/21/16/2211652.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_2211652 loop_ _publ_author_name 'Yang, Hexiong' 'Lu, Ren' 'Downs, Robert T.' 'Costin, Gelu' _publ_section_title ; Goethite, \a-FeO(OH), from single-crystal data ; _journal_coeditor_code WM2061 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i250 _journal_page_last i252 _journal_paper_doi 10.1107/S1600536806047258 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Fe O (O H)' _chemical_formula_moiety 'Fe H O2' _chemical_formula_structural 'Fe O OH' _chemical_formula_sum 'Fe H O2' _chemical_formula_weight 88.86 _chemical_name_common Goethite _chemical_name_systematic ; Goethite ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 4.5979(2) _cell_length_b 9.9510(5) _cell_length_c 3.01780(10) _cell_measurement_reflns_used 1289 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 40.5 _cell_measurement_theta_min 2.5 _cell_volume 138.076(10) _computing_cell_refinement 'SAINT (Bruker, 2005)' _computing_data_collection 'SMART (Bruker, 2003)' _computing_data_reduction SAINT _computing_molecular_graphics 'XtalDraw (Downs & Hall-Wallace, 2003)' _computing_publication_material 'SHELXTL (Bruker, 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker SMART APEX2 CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0172 _diffrn_reflns_av_sigmaI/netI 0.0145 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -5 _diffrn_reflns_number 2197 _diffrn_reflns_theta_full 40.48 _diffrn_reflns_theta_max 40.48 _diffrn_reflns_theta_min 4.10 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 10.301 _exptl_absorpt_correction_T_max 0.441 _exptl_absorpt_correction_T_min 0.410 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2005)' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 4.275 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 172 _exptl_crystal_size_max 0.09 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.976 _refine_diff_density_min -0.999 _refine_ls_extinction_coef 0.087(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 23 _refine_ls_number_reflns 483 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.150 _refine_ls_R_factor_all 0.0197 _refine_ls_R_factor_gt 0.0186 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.034P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0513 _refine_ls_wR_factor_ref 0.0518 _reflns_number_gt 458 _reflns_number_total 483 _reflns_threshold_expression I>2\s(I) _cod_data_source_file wm2061.cif _cod_data_source_block I _cod_database_code 2211652 _cod_database_fobs_code 2211652 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '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' 'x-1/2, -y-1/2, z-1/2' 'x, y, -z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Fe Fe 0.04893(4) 0.853657(17) 0.2500 0.00588(8) Uani d S 1 O O1 0.7057(2) 0.19914(9) 0.2500 0.00717(16) Uani d S 1 O O2 0.1987(2) 0.05298(9) 0.2500 0.00740(17) Uani d S 1 H H 0.379(7) 0.082(3) 0.2500 0.017(6) Uiso d S 1 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 Fe 0.00664(11) 0.00537(11) 0.00565(11) 0.00004(4) 0.000 0.000 O1 0.0071(3) 0.0073(3) 0.0072(4) 0.0020(3) 0.000 0.000 O2 0.0069(3) 0.0064(3) 0.0089(4) -0.0004(3) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Fe Fe 0.3463 0.8444 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Fe O1 6_665 5_666 97.800(13) O1 Fe O1 6_665 5_665 97.800(13) O1 Fe O1 5_666 5_665 100.96(4) O1 Fe O2 6_665 1_565 161.87(4) O1 Fe O2 5_666 1_565 93.70(3) O1 Fe O2 5_665 1_565 93.70(3) O1 Fe O2 6_665 5_565 91.35(3) O1 Fe O2 5_666 5_565 169.41(4) O1 Fe O2 5_665 5_565 82.98(3) O2 Fe O2 1_565 5_565 76.15(3) O1 Fe O2 6_665 5_566 91.35(3) O1 Fe O2 5_666 5_566 82.98(3) O1 Fe O2 5_665 5_566 169.41(4) O2 Fe O2 1_565 5_566 76.15(3) O2 Fe O2 5_565 5_566 91.51(4) Fe O1 Fe 6_655 5_666 124.27(3) Fe O1 Fe 6_655 5_665 124.27(3) Fe O1 Fe 5_666 5_665 100.96(4) Fe O2 Fe 1_545 5_565 103.85(3) Fe O2 Fe 1_545 5_566 103.85(3) Fe O2 Fe 5_565 5_566 91.51(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Fe O1 6_665 1.9325(9) y Fe O1 5_666 1.9560(6) y Fe O1 5_665 1.9560(6) y Fe O2 1_565 2.0996(9) y Fe O2 5_565 2.1063(7) y Fe O2 5_566 2.1063(7) y O1 Fe 6_655 1.9325(9) ? O1 Fe 5_666 1.9560(6) ? O1 Fe 5_665 1.9560(6) ? O2 Fe 1_545 2.0996(9) ? O2 Fe 5_565 2.1063(7) ? O2 Fe 5_566 2.1063(7) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0010471