NH~4~Ag~3~(PO~3~F)~2~, a layered monofluorophosphate(V) with seven different Ag sites
Weil, Matthias; Acta Crystallographica Section C 63 (2007) i31–i33; doi:10.1107/S0108270107008967

data_2015931
_publ_section_title
;
 NH~4~Ag~3~(PO~3~F)~2~, a layered monofluorophosphate(V) with seven
 different Ag sites
;
_journal_coeditor_code           BC3036
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i31
_journal_page_last               i33
_journal_paper_doi               10.1107/S0108270107008967
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'N H4 Ag3 (P O3 F)2'
_chemical_formula_structural     '(N H4) Ag3 (P O3 F)2'
_chemical_formula_sum            'Ag3 F2 H4 N O6 P2'
_chemical_formula_weight         537.59
_chemical_name_systematic
;
Ammonium trisilver bis[fluorophosphate(V)]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.027(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.895(4)
_cell_length_b                   5.5976(7)
_cell_length_c                   9.7522(13)
_cell_measurement_reflns_used    4493
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.453
_cell_measurement_theta_min      2.637
_cell_volume                     1686.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2004)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9818
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.314
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_correction_T_min  0.4274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.946
_refine_ls_abs_structure_details 'Flack (1983), with 2094 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_coef       0.00055(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0288P)^2^+9.9388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                4262
_reflns_number_total             4876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc3036.cif
_cod_data_source_block           I
_cod_original_cell_volume        1686.6(4)
_cod_original_sg_symbol_H-M      'I 2'
_cod_database_code               2015931
_cod_database_fobs_code          2015931