#------------------------------------------------------------------------------
#$Date: 2016-03-21 00:21:50 +0100 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/00/17/4001792.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_4001792
loop_
_publ_author_name
'Nguyen, Sandy L.'
'Malliakas, Christos D.'
'Peters, John A.'
'Liu, Zhifu'
'Im, Jino'
'Zhao, Li-Dong'
'Sebastian, Maria'
'Jin, Hosub'
'Li, Hao'
'Johnsen, Simon'
'Wessels, Bruce W.'
'Freeman, Arthur J.'
'Kanatzidis, Mercouri G.'
_publ_section_title
;
 Photoconductivity in Tl6SI4: A Novel Semiconductor for Hard Radiation
 Detection
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2868
_journal_paper_doi               10.1021/cm401406j
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'I4 S Tl6'
_chemical_formula_weight         1765.88
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1758(13)
_cell_length_b                   9.1758(13)
_cell_length_c                   9.5879(19)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.16
_cell_measurement_theta_min      4.89
_cell_volume                     807.3(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1870
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.14
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    67.33
_exptl_absorpt_correction_T_max  0.5411
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+14.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                356
_reflns_number_total             406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401406j_si_002.cif
_cod_data_source_block           p4mnc
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4001792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
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
Tl1 Tl 0.0000 0.0000 0.20161(17) 0.0402(6) Uani 1 4 d S
Tl2 Tl 0.60758(13) 0.18988(13) 0.0000 0.0354(5) Uani 1 2 d S
I I 0.33769(15) 0.16231(15) 0.2500 0.0385(6) Uani 1 2 d S
S S 0.5000 0.5000 0.0000 0.021(2) Uani 1 8 d S
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
Tl1 0.0463(7) 0.0463(7) 0.0281(8) 0.000 0.000 0.000
Tl2 0.0342(7) 0.0359(7) 0.0360(6) 0.000 0.000 0.0010(4)
I 0.0364(7) 0.0364(7) 0.0427(9) 0.0135(6) 0.0135(6) 0.0039(8)
S 0.024(4) 0.024(4) 0.017(5) 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
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -30 30 0.0064
-1 -30 5 0.0048
12 30 6 0.0044
16 1 -30 0.0084
-11 30 10 0.0069
5 30 -14 0.0074
-21 -30 -18 0.0063
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
S Tl1 I 82.31(3) 5_545 2
S Tl1 I 82.31(3) 5_545 3
I Tl1 I 88.975(7) 2 3
S Tl1 I 82.31(3) 5_545 4
I Tl1 I 88.975(7) 2 4
I Tl1 I 164.63(5) 3 4
S Tl1 I 82.31(3) 5_545 .
I Tl1 I 164.63(5) 2 .
I Tl1 I 88.975(7) 3 .
I Tl1 I 88.975(7) 4 .
S Tl2 I 80.46(4) . .
S Tl2 I 80.46(4) . 10
I Tl2 I 87.83(4) . 10
Tl2 I Tl2 125.87(7) . 15_666
Tl2 I Tl1 125.36(3) . .
Tl2 I Tl1 73.72(3) 15_666 .
Tl2 I Tl1 73.72(3) . 5
Tl2 I Tl1 125.36(3) 15_666 5
Tl1 I Tl1 141.71(6) . 5
Tl1 S Tl1 180.0 13_665 5
Tl1 S Tl2 90.0 13_665 11_565
Tl1 S Tl2 90.0 5 11_565
Tl1 S Tl2 90.0 13_665 3_655
Tl1 S Tl2 90.0 5 3_655
Tl2 S Tl2 180.0 11_565 3_655
Tl1 S Tl2 90.0 13_665 9_665
Tl1 S Tl2 90.0 5 9_665
Tl2 S Tl2 90.0 11_565 9_665
Tl2 S Tl2 90.0 3_655 9_665
Tl1 S Tl2 90.0 13_665 .
Tl1 S Tl2 90.0 5 .
Tl2 S Tl2 90.0 11_565 .
Tl2 S Tl2 90.0 3_655 .
Tl2 S Tl2 180.0 9_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tl1 S 2.8610(18) 5_545
Tl1 I 3.4691(8) 2
Tl1 I 3.4691(8) 3
Tl1 I 3.4691(8) 4
Tl1 I 3.4691(8) .
Tl2 S 3.0120(12) .
Tl2 I 3.4558(13) .
Tl2 I 3.4558(13) 10
I Tl2 3.4558(13) 15_666
I Tl1 3.4691(8) 5
S Tl1 2.8610(18) 13_665
S Tl1 2.8610(18) 5
S Tl2 3.0120(12) 11_565
S Tl2 3.0120(12) 3_655
S Tl2 3.0120(12) 9_665
