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_4001181
_publ_section_title
;
 Silver(I) Chalcogenide Halides Ag19Te6Br7, Ag19Te6Br5.4I1.6, and
 Ag19Te5SeBr7
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_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 Se0.961 Te5.039'
_chemical_formula_weight         3327.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   15.298(2)
_cell_length_b                   38.847(4)
_cell_length_c                   7.8300(10)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      1.43
_cell_volume                     4653.2(10)
_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 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  0.1988
_diffrn_reflns_av_sigmaI/netI    0.3794
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29848
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    26.469
_exptl_absorpt_correction_T_max  0.499
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            'dark grey'
_exptl_crystal_density_diffrn    7.1228
_exptl_crystal_description       isometric
_exptl_crystal_F_000             8604
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.43
_refine_ls_goodness_of_fit_ref   0.47
_refine_ls_number_parameters     784
_refine_ls_number_reflns         4748
_refine_ls_R_factor_all          0.2469
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.0023
_refine_ls_shift/su_mean         0.0006
_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          0.0216
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                653
_reflns_number_total             4748
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm800425u-file003.cif
_cod_data_source_block           (Ag19Te5SeBr7)
_cod_depositor_comments
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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 
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_cod_database_code               4001181