#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:16:36 +0100 (lun 21 de mar de 2016) $
#$Revision: 178776 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/30/4103059.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_4103059
loop_
_publ_author_name
'Pawel Zajdel'
'Ping-Yen Hsieh'
'Efrain E. Rodriguez'
'Nicholas P. Butch'
'Jeff D. Magill'
'Johnpierre Paglione'
'Peter Zavalij'
'Matthew R. Suchomel'
'Mark A. Green'
_publ_section_title
;
 Phase Separation and Suppression of the Structural and Magnetic
 Transitions in Superconducting Doped Iron Tellurides, Fe1+xTe1-ySy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13000
_journal_page_last               13007
_journal_paper_doi               10.1021/ja105279p
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'Fe1.13 S0.05 Te0.95'
_chemical_formula_sum            'Fe1.13 S0.05 Te0.95'
_chemical_formula_weight         185.25
_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                   3.81590(10)
_cell_length_b                   3.81590(10)
_cell_length_c                   6.2460(3)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    249(2)
_cell_measurement_theta_max      52.2
_cell_measurement_theta_min      3.3
_cell_volume                     90.949(6)
_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      249(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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      370,370,370,370,370,370,200
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0046278
_diffrn_orient_matrix_UB_12      0.0191914
_diffrn_orient_matrix_UB_13      -0.1596346
_diffrn_orient_matrix_UB_21      0.1918737
_diffrn_orient_matrix_UB_22      -0.1776669
_diffrn_orient_matrix_UB_23      -0.0100797
_diffrn_orient_matrix_UB_31      -0.1783925
_diffrn_orient_matrix_UB_32      -0.1917526
_diffrn_orient_matrix_UB_33      -0.0067027
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1870
_diffrn_reflns_theta_full        44.84
_diffrn_reflns_theta_max         44.84
_diffrn_reflns_theta_min         6.27
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    23.650
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.779
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             159
_exptl_crystal_id                'NIST/Ping-Yen Fe1.15Te0.95S0.05'
_exptl_crystal_size_max          0.405
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.947
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0193
_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/[σ²(Fo²)+(0.01P)²+0.8035P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                249
_reflns_number_total             250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja105279p_si_002.cif
_cod_data_source_block           1715
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4103059
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_frame_width-ccd -0.5
_diffrn_measurement_total_frames-ccd 2420
_diffrn_measurement_frame_time-ccd 15
_diffrn_measurement_total_time-ccd 14.1
_diffrn_detector_distance-ccd    5.2000
_diffrn_measurement_frame_size-ccd 512
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Te1 Te 0.2500 0.2500 0.21597(6) 0.00975(9) Uani 0.948(4) 8 d SP
S1 S 0.2500 0.2500 0.306(5) 0.00975(9) Uani 0.052(4) 8 d SP
Fe1 Fe -0.2500 0.2500 0.5000 0.00856(15) Uani 1 8 d S
Fe2 Fe 0.2500 0.2500 0.7808(9) 0.0086(12) Uani 0.123(5) 8 d SP
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
Te1 0.00920(10) 0.00920(10) 0.01085(14) 0.000 0.000 0.000
S1 0.00920(10) 0.00920(10) 0.01085(14) 0.000 0.000 0.000
Fe1 0.00801(18) 0.00801(18) 0.0097(2) 0.000 0.000 0.000
Fe2 0.0092(15) 0.0092(15) 0.0076(19) 0.000 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
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_3
Fe1 Te1 Fe1 62.375(7) . 9_566
Fe1 Te1 Fe1 94.165(12) . 1_655
Fe1 Te1 Fe1 62.374(7) 9_566 1_655
Fe1 Te1 Fe2 120.84(10) . 9_666
Fe1 Te1 Fe2 58.47(10) 9_566 9_666
Fe2 Te1 Fe2 179.1(2) 9_666 9_556
Fe2 Te1 Fe2 89.997(2) 9_666 9_566
Fe1 Te1 Fe2 132.917(6) . 1_554
Fe2 Te1 Fe2 90.43(12) 9_666 1_554
Fe1 S1 Fe1 73.3(6) . 9_566
Fe1 S1 Fe1 115.2(12) . 1_655
Fe1 S1 Fe2 61.34(10) . 9_556
Fe1 S1 Fe2 133.7(5) 9_566 9_556
Te1 S1 Fe2 78.6(6) . 9_666
Fe1 S1 Fe2 61.34(10) 9_566 9_666
Fe2 S1 Fe2 157.2(12) 9_556 9_666
Fe2 S1 Fe2 87.8(2) 9_556 9_656
S1 Fe1 S1 115.2(12) 1_455 .
S1 Fe1 S1 106.7(6) 1_455 9_566
S1 Fe1 S1 106.7(6) . 9_566
S1 Fe1 S1 106.7(6) 1_455 9_556
S1 Fe1 S1 106.7(6) . 9_556
S1 Fe1 S1 115.2(12) 9_566 9_556
Te1 Fe1 Te1 117.626(7) 1_455 9_566
Te1 Fe1 Te1 117.625(7) . 9_566
Te1 Fe1 Te1 117.625(7) 1_455 9_556
Te1 Fe1 Te1 117.625(7) . 9_556
Te1 Fe1 Te1 94.164(12) 9_566 9_556
Te1 Fe2 Te1 179.1(2) 9_556 9_666
Te1 Fe2 Te1 89.997(2) 9_556 9_656
Te1 Fe2 Te1 89.997(2) 9_666 9_656
Te1 Fe2 Te1 89.997(2) 9_556 9_566
Te1 Fe2 Te1 89.997(2) 9_666 9_566
Te1 Fe2 Te1 179.1(2) 9_656 9_566
Te1 Fe2 Te1 89.57(12) 9_556 1_556
Te1 Fe2 Te1 89.57(12) 9_666 1_556
Te1 Fe2 Te1 89.57(12) 9_656 1_556
Te1 Fe2 Te1 89.57(12) 9_566 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te1 Fe1 2.6053(2) .
Te1 Fe1 2.6053(2) 9_566
Te1 Fe1 2.6053(2) 1_655
Te1 Fe1 2.6053(2) 9_556
Te1 Fe2 2.6983 9_666
Te1 Fe2 2.6983 9_556
Te1 Fe2 2.6983 9_566
Te1 Fe2 2.6983 9_656
Te1 Fe2 2.718(6) 1_554
S1 Fe1 2.259(15) .
S1 Fe1 2.259(15) 9_566
S1 Fe1 2.259(15) 1_655
S1 Fe1 2.259(15) 9_556
S1 Fe2 2.753(6) 9_556
S1 Fe2 2.753(6) 9_666
S1 Fe2 2.753(6) 9_656
S1 Fe2 2.753(6) 9_566
Fe1 Fe2 2.592(4) 9_556
Fe1 Fe2 2.592(4) 9_566
Fe1 Fe2 2.592(4) .
Fe1 Fe2 2.592(4) 1_455
Fe2 Fe1 2.592(4) 9_556
Fe2 Fe1 2.592(4) 9_566
Fe2 Fe1 2.592(4) 1_655
Fe2 Te1 2.6983 9_556
Fe2 Te1 2.6983 9_666
Fe2 Te1 2.6983 9_656
Fe2 Te1 2.6983 9_566
Fe2 Te1 2.718(6) 1_556
