Long-Range Magnetic Ordering in Iron Jarosites Prepared by Redox-Based Hydrothermal Methods
Bart M. Bartlett; Daniel G. Nocera; Journal of the American Chemical Society 127 (2005) 8985–8993; doi:10.1021/ja050205d

data_4111759
_publ_contact_author             'Daniel G. Nocera'
_publ_contact_author_email       nocera@mit.edu
_publ_section_title
;
 Long-Range Magnetic Ordering in Iron Jarosites Prepared by Redox-Based
 Hydrothermal Methods
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8985
_journal_page_last               8993
_journal_paper_doi               10.1021/ja050205d
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Fe3 H6 K O14 Se2'
_chemical_formula_weight         594.62
_chemical_name_systematic
'potassium triiron(iii)bis(selenate)hexahyrdoxide'
_space_group_IT_number           166
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   7.3902(9)
_cell_length_b                   7.3902(9)
_cell_length_c                   17.498(3)
_cell_measurement_temperature    183(2)
_cell_volume                     827.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1130
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    10.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            tan
_exptl_crystal_density_diffrn    3.579
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             849
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         171
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+42.7254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                169
_reflns_number_total             171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050205dsi20050421_111540_4.cif
_cod_data_source_block           KFeSe
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'H6 Fe3 K O14 Se2'
_cod_database_code               4111759