(Ag2TeS3)2.A2S6 (A = Rb, Cs): Layers of Silver Thiotellurite Intergrown with Alkali-Metal Polysulfides
Sandy L. Nguyen; Joon I. Jang; John B. Ketterson; Mercouri G. Kanatzidis; Inorganic Chemistry 49 (2010) 9098–9100; doi:10.1021/ic1011346

data_4316790
_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 Kanatzidis'
_publ_section_title
;
 (Ag2TeS3)2.A2S6 (A = Rb, Cs): Layers of Silver Thiotellurite Intergrown
 with Alkali-Metal Polysulfides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9098
_journal_page_last               9100
_journal_paper_doi               10.1021/ic1011346
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'Ag2 Cs S6 Te'
_chemical_formula_sum            'Ag2 Cs S6 Te'
_chemical_formula_weight         668.61
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-08-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   19.410(3)
_cell_length_b                   19.410(3)
_cell_length_c                   14.829(3)
_cell_measurement_reflns_used    28441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.36
_cell_measurement_theta_min      6.66
_cell_volume                     4838.3(14)
_computing_cell_refinement       'Stoe X-Area 1.52'
_computing_data_collection       'Stoe X-Area 1.52'
_computing_data_reduction        'Stoe X-Area 1.52'
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  'CIFTool 1.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35030
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.734
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Stoe X-Red32'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal rod'
_exptl_crystal_F_000             5346
_exptl_crystal_size_max          0.0294
_exptl_crystal_size_mid          0.0231
_exptl_crystal_size_min          0.0170
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.904
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(7)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+149.7943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                3734
_reflns_number_total             4298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1011346_si_002.cif
_cod_data_source_block           1133-3
_cod_database_code               4316790