KNi~0.93~Fe^II^~0.07~Fe^III^(PO~4~)~2~: a new type of structure for a compound of composition <i>M</i>^I^<i>M</i>^II^<i>M</i>^III^(PO~4~)~2~
Strutynska, Nataliya Yu.; Zatovsky, Igor V.; Baumer, Vyacheslav N.; Ogorodnyk, Ivan V.; Slobodyanik, Nikolay S.; Acta Crystallographica Section C 70 (2014) 160–164; doi:10.1107/S2053229614000679

data_2019400
_publ_section_title
;
 KNi~0.93~Fe^II^~0.07~Fe^III^(PO~4~)~2~: a new type of structure for a
 compound of composition <i>M</i>^I^<i>M</i>^II^<i>M</i>^III^(PO~4~)~2~
;
_journal_coeditor_code           KU3117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              160
_journal_page_last               164
_journal_paper_doi               10.1107/S2053229614000679
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K Ni0.93 Fe1.07 (P O4)2'
_chemical_formula_moiety         'Fe1.07 Ni0.93 O8 P2, K'
_chemical_formula_sum            'Fe1.07 K Ni0.93 O8 P2'
_chemical_formula_weight         343.385
_chemical_name_systematic
;
Potassium [nickel(II)/iron(II)] iron(III) bis(orthophosphate)
;
_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'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1020(10)
_cell_length_b                   14.464(3)
_cell_length_c                   9.2260(18)
_cell_measurement_reflns_used    11250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      3.63
_cell_volume                     658.4(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0316
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11250
_diffrn_reflns_theta_full        33
_diffrn_reflns_theta_max         33
_diffrn_reflns_theta_min         3.63
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.145
_exptl_absorpt_correction_T_max  0.9142
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             667.4
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.682
_refine_ls_extinction_coef       0.0037(5)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.2992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                2158
_reflns_number_total             2480
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3117sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019400
_cod_database_fobs_code          2019400