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_4335084
_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           38
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      38
_symmetry_space_group_name_Hall  'A 2 -2'
_symmetry_space_group_name_H-M   'A m m 2'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-02-08 # 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                   8.8215(18)
_cell_length_b                   9.903(2)
_cell_length_c                   5.7190(11)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.24
_cell_measurement_theta_min      4.03
_cell_volume                     499.61(17)
_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      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\W scan'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source
'sealed x-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4030
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    11.233
_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    5.414
_exptl_crystal_description       platelet
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.0808
_exptl_crystal_size_mid          0.0233
_exptl_crystal_size_min          0.0084
_refine_diff_density_max         2.630
_refine_diff_density_min         -3.691
_refine_diff_density_rms         0.486
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+3.1751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                758
_reflns_number_total             793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400483d_si_001_2.cif
_cod_data_source_block           Ag2Te(NbS2)3_Amm2
_cod_original_cell_volume        499.62(17)
_cod_original_formula_sum        'Ag2 Nb3 S6 Te1'
_cod_database_code               4335084