The solid solution K~3.84~Ni~0.78~Fe~3.19~(PO~4~)~5~
Strutynska, Nataliia Yu.; Ogorodnyk, Ivan V.; Livitska, Oksana V.; Baumer, Vyacheslav N.; Slobodyanik, Nikolay S.; Acta Crystallographica Section E 70 (2014) i39–i40; doi:10.1107/S1600536814013609

data_2239708
_publ_section_title
;
 The solid solution K~3.84~Ni~0.78~Fe~3.19~(PO~4~)~5~
;
_journal_coeditor_code           WM5027
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i39
_journal_page_last               i40
_journal_paper_doi               10.1107/S1600536814013609
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K3.84 Ni0.78 Fe3.19 (P O4)5'
_chemical_formula_moiety         'Fe3.19 Ni0.78 O20 P5, 3.84(K)'
_chemical_formula_sum            'Fe3.19 K3.84 Ni0.78 O20 P5'
_chemical_formula_weight         848.921
_chemical_name_systematic
;
Tetrapotassium tetra[nickel(II)/iron(III)] pentakis(orthophosphate)
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6622(6)
_cell_length_b                   9.6622(6)
_cell_length_c                   9.3800(10)
_cell_measurement_reflns_used    14788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2.98
_cell_volume                     875.70(12)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
;
WinGX (Farrugia, 2012) and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-3'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0636
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14788
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.98
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.7428
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.996
_refine_ls_abs_structure_details 'Flack (1983), 829 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1935
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0500P)^2^+0.8951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                1771
_reflns_number_total             1935
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5027sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P -4 2 n'
_cod_database_code               2239708
_cod_database_fobs_code          2239708