Goethite, α-FeO(OH), from single-crystal data
Yang, Hexiong; Lu, Ren; Downs, Robert T.; Costin, Gelu; Acta Crystallographica Section E 62 (2006) i250–i252; doi:10.1107/S1600536806047258

data_2211652
_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