Structure, Insertion Electrochemistry, and Magnetic Properties of a New Type of Substitutional Solid Solutions of Copper, Nickel, and Iron Hexacyanoferrates/Hexacyanocobaltates
Antje Widmann; Heike Kahlert; Irena Petrovic-Prelevic; Harm Wulff; J. V. Yakhmi; Nitin Bagkar; Fritz Scholz; Inorganic Chemistry 41 (2002) 5706–5715; doi:10.1021/ic0201654

data_4318756
_publ_contact_author_address
; Ernst-Moritz-Arndt-Universit\"at Greifswald
  Institut f\"ur Chemie und Biochemie
  Soldmannstr.23
  D-17489 Greifswald, Germany
;
_publ_contact_author_email       hkahlert@mail.uni-greifswald.de
_publ_contact_author_fax         +49(0)3834-864451
_publ_contact_author_name        'Heike Kahlert'
_publ_contact_author_phone       +49(0)3834-864454
_publ_section_title
;
 Structure, Insertion Electrochemistry, and Magnetic Properties of a New
 Type of Substitutional Solid Solutions of Copper, Nickel, and Iron
 Hexacyanoferrates/Hexacyanocobaltates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5706
_journal_page_last               5715
_journal_paper_doi               10.1021/ic0201654
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'K Cu Fe0.3 Co0.7 C6 N6'
_chemical_formula_structural     'K Cu[Fe(CN)6]0.3[Co(CN)6]0.7'
_chemical_formula_sum            'C6 Co0.7 Cu Fe0.3 K N6'
_chemical_formula_weight         316.753
_chemical_name_systematic
;
Potassium copper(II) [hexacyanoferrate(III)0.3/hexacyanocobaltate(III)0.7]
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0754(4)
_cell_length_b                   10.0754(4)
_cell_length_c                   10.0754(4)
_cell_measurement_temperature    295
_cell_volume                     1022.79(7)
_computing_cell_refinement
'FULLPROF V3.5d (Rodriguez-Carvajal, J., 1990) '
_computing_data_collection       'DIFFRAC AT V3.1'
_computing_molecular_graphics    'PowderCell 2.3 Kraus, W. & Nolze, G., 2000)'
_computing_structure_refinement  'FULLPROF V3.5d (Rodriguez-Carvajal, J., 1990)'
_computing_structure_solution
'ICSD & GFOUR (Rodriguez-Carvajal & Gonzalez-Platas )'
_diffrn_ambient_temperature      295
_diffrn_detector                 Scintillation
_diffrn_measurement_device_type  'D5000 Siemens diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K/a'
_diffrn_radiation_wavelength     1.5405
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              fine-focus
_pd_block_diffractogram_id       KCu[hcf]0.3[hcc]0.7
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.03
_pd_meas_2theta_range_max        120
_pd_meas_2theta_range_min        10
_pd_meas_number_of_points        3668
_pd_meas_scan_method             step
_pd_proc_ls_background_function  'Fourier filtering'
_pd_proc_ls_pref_orient_corr
;
?
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0814
_pd_proc_ls_prof_wR_expected     0.0942
_pd_proc_ls_prof_wR_factor       0.104
_pd_spec_mounting                ' packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              25
_pd_spec_size_equat              25
_pd_spec_size_thick              1
_refine_ls_goodness_of_fit_all   1.10
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     15
_refine_ls_R_I_factor            0.130
_refine_ls_shift/su_max          0.1
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic0201654_2.cif
_cod_data_source_block           KCu[hcf]0.3[hcc]0.7
_cod_depositor_comments
;
 Removing the trailing dot symbol (".") from the _symmetry_equiv_pos_site_id
 data item values.

 Antanas Vaitkus,
 2018-07-07

    Fixing mistyped fractional x coordinate for atom site 'N' (missing
    decimal dot symbol) according to the values from the original
    publication.

    Fixing mistyped symmetry operator '-y+1/2,x,z+1/2' (mistype resulted
    in a duplication of already-present symmetry operator
    'y+1/2,x,z+1/2').

    Andrius Merkys
    2014-07-02

;
_cod_original_cell_volume        1022.795(80)
_cod_original_formula_sum        'K Cu Fe0.3 Co0.7 C6 N6'
_cod_database_code               4318756