Lattice-Matched Transition Metal Disulfide Intergrowths: The Metallic Conductors Ag2Te(MS2)3 (M = V, Nb)
Sandy L. Nguyen; Christos D. Malliakas; Melanie C. Francisco; Mercouri G. Kanatzidis; Inorganic Chemistry 52 (2013) 6520–6532; doi:10.1021/ic400483d

data_4335085
_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       '\W 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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