Trisilver oxoruthenate(V), Ag~3~RuO~4~
Klein, Wilhelm; Jansen, Martin; Acta Crystallographica Section C 61 (2005) i1–i2; doi:10.1107/S0108270104030082

data_2014613
_publ_section_title
;
 Trisilver oxoruthenate(V), Ag~3~RuO~4~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S0108270104030082
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ag3 Ru O4'
_chemical_formula_moiety         'Ag3 Ru O4'
_chemical_formula_sum            'Ag3 O4 Ru'
_chemical_formula_weight         488.68
_chemical_name_common            'silver ruthenate(V)'
_chemical_name_systematic
;
Trisilver oxoruthenate(V)
;
_space_group_IT_number           91
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0082(4)
_cell_length_b                   7.0082(4)
_cell_length_c                   8.6518(7)
_cell_measurement_reflns_used    4178
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.95
_cell_measurement_theta_min      2.91
_cell_volume                     424.93(5)
_computing_cell_refinement       'SAINT32 (Bruker, 2000)'
_computing_data_collection       'SMART32 (Bruker, 2000)'
_computing_data_reduction        SAINT32
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'Please provide missing details'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4499
_diffrn_reflns_theta_full        27.78
_diffrn_reflns_theta_max         27.78
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.991
_exptl_absorpt_correction_T_max  0.1829
_exptl_absorpt_correction_T_min  0.0280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'(semi-empirical with SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.063
_refine_diff_density_min         -1.379
_refine_ls_abs_structure_details 'Flack (1983), with 173 Friedel pairs'
_refine_ls_abs_structure_Flack   0.6(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0223P)^2^+3.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                505
_reflns_number_total             510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1060.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014613