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_4304493
_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_moiety         'Ag23 Br1 Te12'
_chemical_formula_sum            'Ag23 Br Te12'
_chemical_formula_weight         4092.1
_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                   21.0550(10)
_cell_length_b                   21.0550(10)
_cell_length_c                   7.7241(4)
_cell_measurement_reflns_used    14393
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.37
_cell_volume                     3424.2(3)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23727
_diffrn_reflns_theta_full        26.89
_diffrn_reflns_theta_max         26.89
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    23.994
_exptl_absorpt_correction_T_max  0.266
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Shape
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.9352
_exptl_crystal_description       isomorphic
_exptl_crystal_F_000             6960
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.54
_refine_ls_extinction_coef       0.049(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.07
_refine_ls_goodness_of_fit_ref   1.66
_refine_ls_number_parameters     559
_refine_ls_number_reflns         3855
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2158
_reflns_number_total             3855
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic701988u-file001.cif
_cod_data_source_block           Ag23Te12Br_100K
_cod_original_sg_symbol_Hall     '-P -2z;-2xn'
_cod_original_formula_sum        'Ag23 Br1 Te12'
_cod_database_code               4304493