Silver(I) Chalcogenide Halides Ag19Te6Br7, Ag19Te6Br5.4I1.6, and Ag19Te5SeBr7
Nilges, Tom; Messel, Julia; Bawohl, Melanie; Lange, Stefan; Chemistry of Materials 20 (2008) 4080–; doi:10.1021/cm800425u

data_4001178
_publ_section_title
;
 Silver(I) Chalcogenide Halides Ag19Te6Br7, Ag19Te6Br5.4I1.6, and
 Ag19Te5SeBr7
;
_journal_issue                   12
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4080
_journal_paper_doi               10.1021/cm800425u
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ag19 Br7 Te6'
_chemical_formula_weight         3374.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.8548(9)
_cell_length_b                   7.8548(9)
_cell_length_c                   44.184(7)
_cell_measurement_reflns_used    1664
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      1.38
_cell_volume                     2360.8(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.97
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0689
_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       54
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            4146
_diffrn_reflns_theta_full        26.86
_diffrn_reflns_theta_max         26.86
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    25.847
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.1182
_exptl_crystal_F_000             4350
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.52
_refine_diff_density_min         -1.45
_refine_ls_extinction_coef       0.046(14)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    2.53
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_number_parameters     115
_refine_ls_number_reflns         668
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.0092
_refine_ls_shift/su_mean         0.0027
_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          0.0980
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                380
_reflns_number_total             668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cm800425u-file003.cif
_cod_data_source_block           (Ag19Te6Br7_R-3m)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4001178