#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/50/4335085.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_4335085
loop_
_publ_author_name
'Sandy L. Nguyen'
'Christos D. Malliakas'
'Melanie C. Francisco'
'Mercouri G. Kanatzidis'
_publ_contact_author_address
;
Northwestern University
Department of Chemistry
2145 Sheridan Rd.
Evanston, IL 60208
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Mercouri G. Kanatzidis'
_publ_section_title
;
 Lattice-Matched Transition Metal Disulfide Intergrowths: The Metallic
 Conductors Ag2Te(MS2)3 (M = V, Nb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6520
_journal_page_last               6532
_journal_paper_doi               10.1021/ic400483d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ag2 Nb3 S6 Te'
_chemical_formula_weight         814.43
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.7195(8)
_cell_length_b                   5.7195(8)
_cell_length_c                   8.2230(16)
_cell_measurement_reflns_used    12895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      3.5
_cell_volume                     232.96(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'Ω scan'
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4292
_diffrn_reflns_theta_full        34.54
_diffrn_reflns_theta_max         34.54
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    12.046
_exptl_absorpt_correction_T_max  0.8065
_exptl_absorpt_correction_T_min  0.1550
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape2
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    5.805
_exptl_crystal_description       platelet
_exptl_crystal_F_000             365
_exptl_crystal_size_max          0.1615
_exptl_crystal_size_mid          0.1009
_exptl_crystal_size_min          0.0271
_refine_diff_density_max         1.471
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.329
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.31(10)
_refine_ls_extinction_coef       0.050(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0316
_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/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                388
_reflns_number_total             392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400483d_si_001_3.cif
_cod_data_source_block           Ag2Te(NbS2)3_hexagonal
_cod_original_sg_symbol_Hall     P-6-2
_cod_database_code               4335085
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, 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
Te Te 0.0000 0.0000 0.0000 0.0055(2) Uani 1 12 d S
Ag Ag 0.660(3) 0.278(2) 0.0000 0.0280(13) Uani 0.33 2 d SP
Nb Nb 0.33896(10) 0.0000 0.5000 0.0033(2) Uani 1 4 d S
S1 S 0.6667 0.3333 0.3070(2) 0.0034(3) Uani 1 3 d S
S2 S 0.0000 0.0000 0.3160(2) 0.0034(4) Uani 1 6 d S
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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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'
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
S2 Te S2 180.0 . 4
S2 Te Ag 90.0 . 9_665
S2 Te Ag 90.0 4 9_665
S2 Te Ag 90.0 . 3_665
S2 Te Ag 90.0 4 3_665
Ag Te Ag 53.3(5) 9_665 3_665
S2 Te Ag 90.0 . 8_455
S2 Te Ag 90.0 4 8_455
Ag Te Ag 120.000(1) 9_665 8_455
Ag Te Ag 173.3(5) 3_665 8_455
S2 Te Ag 90.0 . 2_545
S2 Te Ag 90.0 4 2_545
Ag Te Ag 173.3(5) 9_665 2_545
Ag Te Ag 120.000(1) 3_665 2_545
Ag Te Ag 66.7(5) 8_455 2_545
S2 Te Ag 90.0 . 1_455
S2 Te Ag 90.0 4 1_455
Ag Te Ag 66.7(5) 9_665 1_455
Ag Te Ag 120.0 3_665 1_455
Ag Te Ag 53.3(5) 8_455 1_455
Ag Te Ag 120.000(1) 2_545 1_455
S2 Te Ag 90.0 . 7_545
S2 Te Ag 90.0 4 7_545
Ag Te Ag 120.0 9_665 7_545
Ag Te Ag 66.7(5) 3_665 7_545
Ag Te Ag 120.0 8_455 7_545
Ag Te Ag 53.3(5) 2_545 7_545
Ag Te Ag 173.3(5) 1_455 7_545
S2 Te Ag 90.0 . 3
S2 Te Ag 90.0 4 3
Ag Te Ag 178.13(17) 9_665 3
Ag Te Ag 128.6(3) 3_665 3
Ag Te Ag 58.13(17) 8_455 3
Ag Te Ag 8.6(3) 2_545 3
Ag Te Ag 111.4(3) 1_455 3
Ag Te Ag 61.87(17) 7_545 3
S2 Te Ag 90.0 . 9
S2 Te Ag 90.0 4 9
Ag Te Ag 128.6(3) 9_665 9
Ag Te Ag 178.13(17) 3_665 9
Ag Te Ag 8.6(3) 8_455 9
Ag Te Ag 58.13(17) 2_545 9
Ag Te Ag 61.87(17) 1_455 9
Ag Te Ag 111.4(3) 7_545 9
Ag Te Ag 49.54(18) 3 9
S2 Te Ag 90.0 . 7
S2 Te Ag 90.0 4 7
Ag Te Ag 8.6(3) 9_665 7
Ag Te Ag 61.87(17) 3_665 7
Ag Te Ag 111.4(3) 8_455 7
Ag Te Ag 178.13(17) 2_545 7
Ag Te Ag 58.13(17) 1_455 7
Ag Te Ag 128.6(3) 7_545 7
Ag Te Ag 169.54(18) 3 7
Ag Te Ag 120.000(1) 9 7
S2 Te Ag 90.0 . 2
S2 Te Ag 90.0 4 2
Ag Te Ag 58.13(17) 9_665 2
Ag Te Ag 111.4(3) 3_665 2
Ag Te Ag 61.87(17) 8_455 2
Ag Te Ag 128.6(3) 2_545 2
Ag Te Ag 8.6(3) 1_455 2
Ag Te Ag 178.13(17) 7_545 2
Ag Te Ag 120.0 3 2
Ag Te Ag 70.46(18) 9 2
Ag Te Ag 49.54(18) 7 2
Ag Ag Ag 60.001(1) 2_655 3_665
Ag Ag S1 84.11(10) 2_655 .
Ag Ag S1 84.11(10) 3_665 .
Ag Ag S1 84.11(10) 2_655 4
Ag Ag S1 84.11(10) 3_665 4
S1 Ag S1 166.4(2) . 4
Ag Ag Ag 173(2) 2_655 8
Ag Ag Ag 127(2) 3_665 8
S1 Ag Ag 96.2(2) . 8
S1 Ag Ag 96.2(2) 4 8
Ag Ag Te 110(3) 2_655 1_655
Ag Ag Te 170(3) 3_665 1_655
S1 Ag Te 95.21(14) . 1_655
S1 Ag Te 95.21(14) 4 1_655
Ag Ag Te 63.4(2) 8 1_655
Ag Ag Ag 46(2) 2_655 7_655
Ag Ag Ag 106(2) 3_665 7_655
S1 Ag Ag 88.3(3) . 7_655
S1 Ag Ag 88.3(3) 4 7_655
Ag Ag Ag 127.79(16) 8 7_655
Te Ag Ag 64.4(4) 1_655 7_655
Ag Ag Ag 179(3) 2_655 7_545
Ag Ag Ag 119(3) 3_665 7_545
S1 Ag Ag 95.8(3) . 7_545
S1 Ag Ag 95.8(3) 4 7_545
Ag Ag Ag 7.79(16) 8 7_545
Te Ag Ag 71.15(15) 1_655 7_545
Ag Ag Ag 135.6(3) 7_655 7_545
Ag Ag Ag 66(2) 2_655 9_665
Ag Ag Ag 6(2) 3_665 9_665
S1 Ag Ag 84.47(8) . 9_665
S1 Ag Ag 84.47(8) 4 9_665
Ag Ag Ag 121.1(4) 8 9_665
Te Ag Ag 175.6(7) 1_655 9_665
Ag Ag Ag 111.2(3) 7_655 9_665
Ag Ag Ag 113.3(6) 7_545 9_665
Ag Ag Ag 172(3) 2_655 9_655
Ag Ag Ag 128(3) 3_665 9_655
S1 Ag Ag 96.3(2) . 9_655
S1 Ag Ag 96.3(2) 4 9_655
Ag Ag Ag 1.1(4) 8 9_655
Te Ag Ag 62.30(17) 1_655 9_655
Ag Ag Ag 126.7(6) 7_655 9_655
Ag Ag Ag 8.8(3) 7_545 9_655
Ag Ag Ag 122.1(8) 9_665 9_655
Ag Ag Te 121(2) 2_655 .
Ag Ag Te 61(2) 3_665 .
S1 Ag Te 90.2(3) . .
S1 Ag Te 90.2(3) 4 .
Ag Ag Te 65.23(9) 8 .
Te Ag Te 128.6(3) 1_655 .
Ag Ag Te 166.98(14) 7_655 .
Ag Ag Te 57.4(2) 7_545 .
Ag Ag Te 55.8(3) 9_665 .
Ag Ag Te 66.3(5) 9_655 .
Ag Ag Ag 53(2) 2_655 9_765
Ag Ag Ag 113(2) 3_665 9_765
S1 Ag Ag 89.2(3) . 9_765
S1 Ag Ag 89.2(3) 4 9_765
Ag Ag Ag 120.000(1) 8 9_765
Te Ag Ag 56.6(2) 1_655 9_765
Ag Ag Ag 7.79(16) 7_655 9_765
Ag Ag Ag 127.79(16) 7_545 9_765
Ag Ag Ag 118.9(4) 9_665 9_765
Ag Ag Ag 118.9(4) 9_655 9_765
Te Ag Ag 174.77(9) . 9_765
S2 Nb S2 75.94(8) 4_556 .
S2 Nb S1 84.18(4) 4_556 4_556
S2 Nb S1 133.61(2) . 4_556
S2 Nb S1 133.61(2) 4_556 .
S2 Nb S1 84.18(4) . .
S1 Nb S1 80.03(6) 4_556 .
S2 Nb S1 133.61(3) 4_556 10_545
S2 Nb S1 84.18(4) . 10_545
S1 Nb S1 136.18(3) 4_556 10_545
S1 Nb S1 83.96(5) . 10_545
S2 Nb S1 84.18(4) 4_556 7_546
S2 Nb S1 133.61(3) . 7_546
S1 Nb S1 83.96(5) 4_556 7_546
S1 Nb S1 136.18(3) . 7_546
S1 Nb S1 80.03(6) 10_545 7_546
S2 Nb Nb 89.334(12) 4_556 2_545
S2 Nb Nb 89.334(12) . 2_545
S1 Nb Nb 132.40(3) 4_556 2_545
S1 Nb Nb 132.40(3) . 2_545
S1 Nb Nb 48.45(2) 10_545 2_545
S1 Nb Nb 48.45(2) 7_546 2_545
S2 Nb Nb 89.334(12) 4_556 3_665
S2 Nb Nb 89.334(12) . 3_665
S1 Nb Nb 48.45(2) 4_556 3_665
S1 Nb Nb 48.45(2) . 3_665
S1 Nb Nb 132.40(3) 10_545 3_665
S1 Nb Nb 132.40(3) 7_546 3_665
Nb Nb Nb 178.31(3) 2_545 3_665
S2 Nb Nb 132.60(3) 4_556 2_655
S2 Nb Nb 132.60(3) . 2_655
S1 Nb Nb 48.45(2) 4_556 2_655
S1 Nb Nb 48.45(2) . 2_655
S1 Nb Nb 91.29(2) 10_545 2_655
S1 Nb Nb 91.29(2) 7_546 2_655
Nb Nb Nb 121.69(3) 2_545 2_655
Nb Nb Nb 60.0 3_665 2_655
S2 Nb Nb 132.60(3) 4_556 3_655
S2 Nb Nb 132.60(3) . 3_655
S1 Nb Nb 91.29(2) 4_556 3_655
S1 Nb Nb 91.29(2) . 3_655
S1 Nb Nb 48.45(2) 10_545 3_655
S1 Nb Nb 48.45(2) 7_546 3_655
Nb Nb Nb 60.0 2_545 3_655
Nb Nb Nb 121.69(3) 3_665 3_655
Nb Nb Nb 61.69(3) 2_655 3_655
S2 Nb Nb 46.94(3) 4_556 3
S2 Nb Nb 46.94(3) . 3
S1 Nb Nb 131.11(3) 4_556 3
S1 Nb Nb 131.12(3) . 3
S1 Nb Nb 89.354(12) 10_545 3
S1 Nb Nb 89.354(12) 7_546 3
Nb Nb Nb 59.156(15) 2_545 3
Nb Nb Nb 119.156(15) 3_665 3
Nb Nb Nb 179.156(15) 2_655 3
Nb Nb Nb 119.155(15) 3_655 3
S2 Nb Nb 46.94(3) 4_556 2
S2 Nb Nb 46.94(3) . 2
S1 Nb Nb 89.353(12) 4_556 2
S1 Nb Nb 89.353(12) . 2
S1 Nb Nb 131.12(3) 10_545 2
S1 Nb Nb 131.12(3) 7_546 2
Nb Nb Nb 119.156(15) 2_545 2
Nb Nb Nb 59.156(15) 3_665 2
Nb Nb Nb 119.156(15) 2_655 2
Nb Nb Nb 179.156(15) 3_655 2
Nb Nb Nb 60.0 3 2
Nb S1 Nb 83.10(5) 2_655 3_665
Nb S1 Nb 83.10(5) 2_655 .
Nb S1 Nb 83.10(5) 3_665 .
Nb S1 Ag 127.1(2) 2_655 .
Nb S1 Ag 136.75(9) 3_665 .
Nb S1 Ag 125.7(3) . .
Nb S1 Ag 136.75(9) 2_655 3_665
Nb S1 Ag 125.7(3) 3_665 3_665
Nb S1 Ag 127.1(2) . 3_665
Ag S1 Ag 11.8(2) . 3_665
Nb S1 Ag 125.7(3) 2_655 2_655
Nb S1 Ag 127.1(2) 3_665 2_655
Nb S1 Ag 136.75(9) . 2_655
Ag S1 Ag 11.8(2) . 2_655
Ag S1 Ag 11.8(2) 3_665 2_655
Nb S2 Nb 86.12(5) . 2
Nb S2 Nb 86.12(5) . 3
Nb S2 Nb 86.12(5) 2 3
Nb S2 Te 127.97(4) . .
Nb S2 Te 127.97(4) 2 .
Nb S2 Te 127.97(4) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te S2 2.599(2) .
Te S2 2.599(2) 4
Te Ag 3.066(5) 9_665
Te Ag 3.066(5) 3_665
Te Ag 3.066(5) 8_455
Te Ag 3.066(5) 2_545
Te Ag 3.066(5) 1_455
Te Ag 3.066(5) 7_545
Te Ag 3.281(13) 3
Te Ag 3.281(13) 9
Te Ag 3.281(13) 7
Te Ag 3.281(13) 2
Ag Ag 0.522(9) 2_655
Ag Ag 0.522(9) 3_665
Ag S1 2.5422(19) .
Ag S1 2.5422(19) 4
Ag Ag 2.75(2) 8
Ag Te 3.066(5) 1_655
Ag Ag 3.089(3) 7_655
Ag Ag 3.089(3) 7_545
Ag Ag 3.268(13) 9_665
Ag Ag 3.268(13) 9_655
Ag Ag 3.37(3) 9_765
Nb S2 2.4591(13) 4_556
Nb S2 2.4591(13) .
Nb S1 2.4685(12) 4_556
Nb S1 2.4685(12) .
Nb S1 2.4685(12) 10_545
Nb S1 2.4685(12) 7_546
Nb Nb 3.2746(7) 2_545
Nb Nb 3.2746(7) 3_665
Nb Nb 3.2747(7) 2_655
Nb Nb 3.2747(7) 3_655
Nb Nb 3.3579(11) 3
Nb Nb 3.3579(11) 2
S1 Nb 2.4685(12) 2_655
S1 Nb 2.4685(12) 3_665
S1 Ag 2.5422(19) 3_665
S1 Ag 2.5422(19) 2_655
S2 Nb 2.4591(13) 2
S2 Nb 2.4591(13) 3
