Preparation, structural, Raman and impedance spectroscopic characterisation of the silver ion conductor (AgI)2Ag3SbS3
Nilges, Tom; Reiser, Sara; Hong, Jung Hoon; Gaudin, Etienne; Pfitzner, Arno; Physical Chemistry Chemical Physics 4 (2002) 5888–5894; doi:10.1039/b203556a

data_7205025
_publ_section_exptl_refinement   298K
_publ_section_title
;
 Preparation, structural, Raman and impedance spectroscopic
 characterisation of the silver ion conductor (AgI)2Ag3SbS3
;
_journal_coden_ASTM              PPCPFQ
_journal_issue                   23
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_page_first              5888
_journal_page_last               5894
_journal_paper_doi               10.1039/b203556a
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'Ag5 I2 S3 Sb'
_chemical_formula_weight         1011.1
_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                   10.9674(8)
_cell_length_b                   13.520(1)
_cell_length_c                   7.7392(5)
_cell_measurement_radiation      'Mo k\a'
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.00
_cell_measurement_wavelength     0.71073
_cell_volume                     1147.56(14)
_computing_cell_refinement       'Stoe CELL using 8000 reflections'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe DISPLAY'
_computing_molecular_graphics    'DIAMOND and SCIAN'
_computing_publication_material  'Word 2000'
_computing_structure_refinement  JANA98
_computing_structure_solution    SHELXS
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'imaging plate system'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17893
_diffrn_reflns_theta_full        30.42
_diffrn_reflns_theta_max         30.42
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    16.548
_exptl_absorpt_correction_T_max  0.1524
_exptl_absorpt_correction_T_min  0.1053
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      5.85
_exptl_crystal_density_meas_temp 298
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.078(5)
_refine_ls_extinction_method     'B-C type 1 Lorentzian isotropic'
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_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1750
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/esd_max         0.0017
_refine_ls_shift/esd_mean        0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0434
_refine_ls_wR_factor_gt          0.0409
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_observed          1278
_reflns_number_total             1750
_reflns_observed_criterion       3
_cod_data_source_file            b203556a.cif
_cod_data_source_block           298K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-03
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_cod_original_cell_volume        1147.6(2)
_cod_original_formula_sum        'Ag5 I2 Sb1 S3'
_cod_database_code               7205025