Crystal Structures and Thermal and Electrical Properties of the New Silver (poly)Chalcogenide Halides Ag23Te12Cl and Ag23Te12Br
Stefan Lange; Melanie Bawohl; Tom Nilges; Inorganic Chemistry 47 (2008) 2625–2633; doi:10.1021/ic701988u

data_4304496
_publ_contact_author_address
; 
PD Dr. Tom Nilges
Institut fuer Anorganische und Analytische Chemie
Corrensstrasse 30

48149 Muenster
Germany
;
_publ_contact_author_email
;
nilges@uni-muenster.de
;
_publ_contact_author_fax
;
+492518336002
;
_publ_contact_author_name        'Tom Nilges'
_publ_contact_author_phone
;
+492518336645
;
_publ_section_title
;
Crystal Structures and Thermal and Electrical Properties of the New Silver
(poly)Chalcogenide Halides Ag23Te12Cl and Ag23Te12Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2625
_journal_page_last               2633
_journal_paper_doi               10.1021/ic701988u
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ag23 Cl Te12'
_chemical_formula_weight         4047.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.214(2)
_cell_length_b                   21.218(2)
_cell_length_c                   7.7086(7)
_cell_measurement_reflns_used    5041
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.92
_cell_volume                     3469.8(6)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_sigmaI/netI    0.1961
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            29239
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    22.604
_exptl_absorpt_correction_T_max  0.411
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-shape
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.7459
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             6888
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.70
_refine_ls_goodness_of_fit_ref   0.53
_refine_ls_number_parameters     544
_refine_ls_number_reflns         3397
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0098
_refine_ls_shift/su_mean         0.0036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(I)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0181
_refine_ls_wR_factor_ref         0.0307
_reflns_number_gt                1109
_reflns_number_total             3397
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic701988u-file004.cif
_cod_data_source_block           Ag23Te12Cl_293K
_cod_original_sg_symbol_Hall     '-P -2z;-2xn'
_cod_original_formula_sum        'Ag23 Cl1 Te12'
_cod_database_code               4304496