Structure and magnetic properties of AgFeP2O7
Terebilenko, Kateryna V.; Kirichok, Alexander A.; Baumer, Vyacheslav N.; Sereduk, Maksym; Slobodyanik, Nikolay S.; Gütlich, P.; Journal of Solid State Chemistry 183 (2010) 1473–1476; doi:10.1016/j.jssc.2010.03.042

data_1563581
_publ_section_title
;
 Structure and magnetic properties of AgFeP2O7
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1473
_journal_page_last               1476
_journal_paper_doi               10.1016/j.jssc.2010.03.042
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'Ag(+) Fe(3+), (O7 P2) (4-)'
_chemical_formula_sum            'Ag Fe O7 P2'
_chemical_formula_weight         337.66
_chemical_name_systematic
;
 argentum ferrum (III) diphosphate
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.823(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.33380(10)
_cell_length_b                   7.97310(10)
_cell_length_c                   9.5665(2)
_cell_measurement_reflns_used    7135
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.99
_cell_volume                     519.296(16)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
        (compiled May  6 2009,17:20:42)
;
_computing_molecular_graphics    'DIAMOND (Bradenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7135
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.99
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.162
_exptl_absorpt_correction_T_max  0.5963
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       skin
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.905
_refine_diff_density_min         -2.227
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       0.0072(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+5.7323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                1399
_reflns_number_total             1518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1473.cif
_cod_data_source_block           z198sa
_cod_original_cell_volume        519.296(15)
_cod_original_formula_sum        'Ag Fe O7 P2 '
_cod_database_code               1563581