Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe1+xTe
Efrain E. Rodriguez; Peter Zavalij; Ping-Yen Hsieh; Mark A. Green; Journal of the American Chemical Society 132 (2010) 10006–10008; doi:10.1021/ja104004t

data_4102702
_publ_section_title
;
 Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial
 Iron in Fe1+xTe
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10006
_journal_page_last               10008
_journal_paper_doi               10.1021/ja104004t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'Fe1.12 Te'
_chemical_formula_sum            'Fe1.12 Te'
_chemical_formula_weight         190.15
_chemical_name_common            'Iron Telluride'
_chemical_name_systematic
;
Iron Telluride
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.81970(10)
_cell_length_b                   3.81970(10)
_cell_length_c                   6.2587(2)
_cell_measurement_reflns_used    4067
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      52.5
_cell_measurement_theta_min      3.2
_cell_volume                     91.315(4)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      370,370,370,720,370,370,370,370,720
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0005193
_diffrn_orient_matrix_UB_12      0.0090668
_diffrn_orient_matrix_UB_13      0.1596700
_diffrn_orient_matrix_UB_21      0.2288070
_diffrn_orient_matrix_UB_22      0.1270514
_diffrn_orient_matrix_UB_23      -0.0023291
_diffrn_orient_matrix_UB_31      -0.1271871
_diffrn_orient_matrix_UB_32      0.2287609
_diffrn_orient_matrix_UB_33      -0.0050027
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0066
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1835
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         6.26
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    24.243
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.040
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             162
_exptl_crystal_id                'NIST/PingYen Fe1.17Te at 250K'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.008
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0092
_refine_ls_R_factor_gt           0.0092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+0.335P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0217
_refine_ls_wR_factor_ref         0.0217
_reflns_number_gt                108
_reflns_number_total             108
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104004t_si_001.cif
_cod_data_source_block           1929
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4102702
_diffrn_measurement_frame_width-ccd -0.5
_diffrn_measurement_total_frames-ccd 4030
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 29.1
_diffrn_detector_distance-ccd    5.0000
_diffrn_measurement_frame_size-ccd 512