Crystal structures and sodium/silver distributions within the ionic conductors Na5Ag2Fe3(As2O7)4 and Na2Ag5Fe3(P2O7)4
Quarez, Eric; Mentré, Olivier; Djellab, Karim; Masquelier, Christian; New Journal of Chemistry 34 (2010) 287–; doi:10.1039/b9nj00355j

data_7053280
_publ_section_title
;
 Crystal structures and sodium/silver distributions within the ionic
 conductors Na5Ag2Fe3(As2O7)4 and Na2Ag5Fe3(P2O7)4
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              287
_journal_paper_doi               10.1039/b9nj00355j
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'Ag2.001 As8 Fe3 Na4.999 O28'
_chemical_formula_weight         1545.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.152(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9732(19)
_cell_length_b                   8.5492(16)
_cell_length_c                   28.664(6)
_cell_measurement_temperature    100
_cell_volume                     2437.6(8)
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device_type  'BRUKER SMART CCD 1K'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            9766
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    14.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.2104
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_size_rad          90
_refine_ls_extinction_coef       488(19)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.36
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2522
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0216
_refine_ls_shift/su_mean         0.0026
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0273
_refine_ls_wR_factor_ref         0.0273
_reflns_number_gt                2522
_reflns_number_total             2896
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b9nj00355j.txt
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7053280