Crystal structures of new silver ion conductors Ag7Fe3(X2O7)4 (X = P, As)
Quarez, Eric; Mentré, Olivier; Oumellal, Yassine; Masquelier, Christian; New Journal of Chemistry 33 (2009) 998–; doi:10.1039/b819846b

data_7051673
_publ_section_title
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 Crystal structures of new silver ion conductors Ag7Fe3(X2O7)4 (X = P,
 As)
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_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              998
_journal_paper_doi               10.1039/b819846b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'Ag7 As8 Fe3 O28'
_chemical_formula_weight         1970
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2000 Version : 22/12/2005'
_cell_angle_alpha                90
_cell_angle_beta                 93.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9139(14)
_cell_length_b                   8.6068(12)
_cell_length_c                   28.904(4)
_cell_measurement_temperature    100
_cell_volume                     2462.2(6)
_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 0.95
_diffrn_measurement_device_type  'BRUKER SMART CCD 1K'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            19136
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    17.945
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.3128
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3579
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          90
_refine_diff_density_max         1.87
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       0.084(2)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.82
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4377
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.0024
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                4377
_reflns_number_total             5812
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b819846b.txt
_cod_data_source_block           1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2462.1(6)
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7051673