#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:00:37 +0100 (lun 21 de mar de 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108668.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108668
loop_
_publ_author_name
'Eugenio Coronado'
'Mari Carmen Giménez-López'
'Tomasz Korzeniak'
'Georgiy Levchenko'
'Francisco M. Romero'
'Alfredo Segura'
'Valentín García-Baonza'
'Julio C. Cezar'
'Frank M. F. de Groot'
'Alla Milner'
'Moshe Paz-Pasternak'
_publ_contact_author_address
;
Instituto de Ciencia Molecular
Universidad de Valencia
C/ Doctor Moliner, 50
46100 Burjassot
Valencia, Spain
;
_publ_contact_author_email       fmrm@uv.es
_publ_contact_author_fax         '+34 96 3544859'
_publ_contact_author_name        'Dr Francisco M. Romero Martinez'
_publ_contact_author_phone       '+34 96 3544859'
_publ_section_title
;
 Pressure-Induced Magnetic Switching and Linkage Isomerism in
 K0.4Fe4[Cr(CN)6]2.8.16H2O: X-ray Absorption and Magnetic Circular
 Dichroism Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15519
_journal_page_last               15532
_journal_paper_doi               10.1021/ja8047046
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C16.86 H32 Cr2.81 Fe4 K0.45 N16.86 O16'
_chemical_formula_weight         1114.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.6720(2)
_cell_length_b                   10.6720(2)
_cell_length_c                   10.6720(2)
_cell_measurement_reflns_used    11983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1215.45(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9929
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.871
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       cube
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         99
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.268
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1112P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                89
_reflns_number_total             99
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8047046_si_003.cif
_cod_data_source_block           /shelx_/shelxl
_cod_database_code               4108668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, z, y'
'y, -z, x'
'y, x, -z'
'x, -z, y'
'-z, y, x'
'z, x, -y'
'y, z, -x'
'z, y, -x'
'-z, x, -y'
'x, z, -y'
'y, -z, -x'
'x, -z, -y'
'-z, y, -x'
'x, -y, z'
'y, -x, z'
'x, -y, -z'
'y, -x, -z'
'-y, -z, -x'
'-x, -y, z'
'-y, -x, -z'
'-z, -x, -y'
'-z, -y, -x'
'z, -x, -y'
'x, y+1/2, z+1/2'
'x, z+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'x, -z+1/2, y+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'y, z+1/2, -x+1/2'
'z, y+1/2, -x+1/2'
'-z, x+1/2, -y+1/2'
'x, z+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x, -z+1/2, -y+1/2'
'-z, y+1/2, -x+1/2'
'x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-y, -z+1/2, -x+1/2'
'-x, -y+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, -y+1/2, -x+1/2'
'z, -x+1/2, -y+1/2'
'x+1/2, y, z+1/2'
'x+1/2, z, y+1/2'
'y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'x+1/2, -z, y+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, -y+1/2'
'y+1/2, z, -x+1/2'
'z+1/2, y, -x+1/2'
'-z+1/2, x, -y+1/2'
'x+1/2, z, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, -z, -y+1/2'
'-z+1/2, y, -x+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, -z, -x+1/2'
'-x+1/2, -y, z+1/2'
'-y+1/2, -x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/2, -x, -y+1/2'
'x+1/2, y+1/2, z'
'x+1/2, z+1/2, y'
'y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'x+1/2, -z+1/2, y'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, -y'
'y+1/2, z+1/2, -x'
'z+1/2, y+1/2, -x'
'-z+1/2, x+1/2, -y'
'x+1/2, z+1/2, -y'
'y+1/2, -z+1/2, -x'
'x+1/2, -z+1/2, -y'
'-z+1/2, y+1/2, -x'
'x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'-y+1/2, -z+1/2, -x'
'-x+1/2, -y+1/2, z'
'-y+1/2, -x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -y+1/2, -x'
'z+1/2, -x+1/2, -y'
'-x, -y, -z'
'-x, -z, -y'
'-y, z, -x'
'-y, -x, z'
'-x, z, -y'
'z, -y, -x'
'-z, -x, y'
'-y, -z, x'
'-z, -y, x'
'z, -x, y'
'-x, -z, y'
'-y, z, x'
'-x, z, y'
'z, -y, x'
'-x, y, -z'
'-y, x, -z'
'-x, y, z'
'-y, x, z'
'y, z, x'
'x, y, -z'
'y, x, z'
'z, x, y'
'z, y, x'
'-z, x, y'
'-x, -y+1/2, -z+1/2'
'-x, -z+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'-x, z+1/2, -y+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-y, -z+1/2, x+1/2'
'-z, -y+1/2, x+1/2'
'z, -x+1/2, y+1/2'
'-x, -z+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-x, z+1/2, y+1/2'
'z, -y+1/2, x+1/2'
'-x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'y, z+1/2, x+1/2'
'x, y+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'z, y+1/2, x+1/2'
'-z, x+1/2, y+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -z, -y+1/2'
'-y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'-x+1/2, z, -y+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, y+1/2'
'-y+1/2, -z, x+1/2'
'-z+1/2, -y, x+1/2'
'z+1/2, -x, y+1/2'
'-x+1/2, -z, y+1/2'
'-y+1/2, z, x+1/2'
'-x+1/2, z, y+1/2'
'z+1/2, -y, x+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, z, x+1/2'
'x+1/2, y, -z+1/2'
'y+1/2, x, z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, y, x+1/2'
'-z+1/2, x, y+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, -y'
'-y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'-x+1/2, z+1/2, -y'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, x'
'-z+1/2, -y+1/2, x'
'z+1/2, -x+1/2, y'
'-x+1/2, -z+1/2, y'
'-y+1/2, z+1/2, x'
'-x+1/2, z+1/2, y'
'z+1/2, -y+1/2, x'
'-x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'y+1/2, z+1/2, x'
'x+1/2, y+1/2, -z'
'y+1/2, x+1/2, z'
'z+1/2, x+1/2, y'
'z+1/2, y+1/2, x'
'-z+1/2, x+1/2, y'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.5000 0.0399(8) Uani 1 48 d S .
Cr2 Cr 0.5000 0.0000 0.5000 0.0328(8) Uani 0.70 48 d SP .
O1 O 0.2093(14) 0.0000 0.5000 0.126(5) Uani 0.70 8 d SP .
C1 C 0.0000 0.3068(7) 0.5000 0.0442(14) Uani 0.70 8 d SP .
K1 K 0.7500 0.2500 0.7500 0.10(4) Uani 0.06 24 d SP 1
O3 O 0.7500 0.2500 0.696(9) 0.29(8) Uani 0.10 4 d SP 2
N1 N 0.0000 0.0000 0.6960(10) 0.037(3) Uani 0.35 8 d SP .
O2 O -0.150(3) -0.150(3) 0.850(3) 0.080(7) Uani 0.09 6 d SP .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Fe1 N1 90.001(2) 54 122
N1 Fe1 N1 90.000(1) 54 97_556
N1 Fe1 N1 90.000(1) 122 97_556
N1 Fe1 N1 179.999(1) 54 150_455
N1 Fe1 N1 90.000(1) 122 150_455
N1 Fe1 N1 90.0 97_556 150_455
N1 Fe1 N1 90.000(1) 54 26_545
N1 Fe1 N1 179.999(1) 122 26_545
N1 Fe1 N1 90.0 97_556 26_545
N1 Fe1 N1 89.999(1) 150_455 26_545
N1 Fe1 N1 90.000(1) 54 .
N1 Fe1 N1 90.000(1) 122 .
N1 Fe1 N1 180.000(1) 97_556 .
N1 Fe1 N1 90.0 150_455 .
N1 Fe1 N1 90.0 26_545 .
N1 Fe1 O1 0.000(1) 54 97_556
N1 Fe1 O1 90.001(1) 122 97_556
N1 Fe1 O1 90.000(1) 97_556 97_556
N1 Fe1 O1 179.999(2) 150_455 97_556
N1 Fe1 O1 90.000(1) 26_545 97_556
N1 Fe1 O1 90.000(1) . 97_556
N1 Fe1 O1 90.001(1) 54 100
N1 Fe1 O1 0.000(1) 122 100
N1 Fe1 O1 90.000(1) 97_556 100
N1 Fe1 O1 90.000(1) 150_455 100
N1 Fe1 O1 179.999(2) 26_545 100
N1 Fe1 O1 90.000(1) . 100
O1 Fe1 O1 90.000(2) 97_556 100
N1 Fe1 O1 180.000(2) 54 .
N1 Fe1 O1 90.000(1) 122 .
N1 Fe1 O1 90.000(1) 97_556 .
N1 Fe1 O1 0.000(1) 150_455 .
N1 Fe1 O1 90.000(1) 26_545 .
N1 Fe1 O1 90.000(1) . .
O1 Fe1 O1 180.000(1) 97_556 .
O1 Fe1 O1 90.000(1) 100 .
N1 Fe1 O1 90.000(1) 54 27
N1 Fe1 O1 90.000(1) 122 27
N1 Fe1 O1 179.999(2) 97_556 27
N1 Fe1 O1 90.000(1) 150_455 27
N1 Fe1 O1 90.000(1) 26_545 27
N1 Fe1 O1 0.000(1) . 27
O1 Fe1 O1 90.000(1) 97_556 27
O1 Fe1 O1 90.000(1) 100 27
O1 Fe1 O1 90.000(1) . 27
N1 Fe1 O1 90.000(1) 54 123_545
N1 Fe1 O1 90.000(1) 122 123_545
N1 Fe1 O1 0.0 97_556 123_545
N1 Fe1 O1 90.000(1) 150_455 123_545
N1 Fe1 O1 90.000(1) 26_545 123_545
N1 Fe1 O1 180.000(3) . 123_545
O1 Fe1 O1 90.000(1) 97_556 123_545
O1 Fe1 O1 90.000(1) 100 123_545
O1 Fe1 O1 90.0 . 123_545
O1 Fe1 O1 180.0 27 123_545
N1 Fe1 O1 90.000(1) 54 4_556
N1 Fe1 O1 179.999(2) 122 4_556
N1 Fe1 O1 90.000(1) 97_556 4_556
N1 Fe1 O1 89.999(1) 150_455 4_556
N1 Fe1 O1 0.000(1) 26_545 4_556
N1 Fe1 O1 90.000(1) . 4_556
O1 Fe1 O1 90.000(1) 97_556 4_556
O1 Fe1 O1 180.000(1) 100 4_556
O1 Fe1 O1 90.000(2) . 4_556
O1 Fe1 O1 90.000(1) 27 4_556
O1 Fe1 O1 90.0 123_545 4_556
C1 Cr2 C1 90.001(1) 27 73_545
C1 Cr2 C1 90.000(1) 27 170_556
C1 Cr2 C1 90.000(1) 73_545 170_556
C1 Cr2 C1 90.000(1) 27 74_545
C1 Cr2 C1 90.000(1) 73_545 74_545
C1 Cr2 C1 180.0 170_556 74_545
C1 Cr2 C1 180.0 27 123_645
C1 Cr2 C1 90.0 73_545 123_645
C1 Cr2 C1 90.000(1) 170_556 123_645
C1 Cr2 C1 90.0 74_545 123_645
C1 Cr2 C1 90.000(1) 27 169_556
C1 Cr2 C1 179.999(1) 73_545 169_556
C1 Cr2 C1 90.000(1) 170_556 169_556
C1 Cr2 C1 90.0 74_545 169_556
C1 Cr2 C1 89.999(1) 123_645 169_556
N1 O1 C1 179.995(8) 150_455 27
N1 O1 Fe1 0.004(8) 150_455 .
C1 O1 Fe1 179.999(1) 27 .
O1 C1 N1 0.000(2) 4_556 26_545
O1 C1 Cr2 179.999(2) 4_556 73_455
N1 C1 Cr2 179.999(1) 26_545 73_455
O2 K1 O2 109.470(3) 145_556 78_656
O2 K1 O2 109.476(1) 145_556 3_666
O2 K1 O2 109.464(2) 78_656 3_666
O2 K1 O2 109.475(4) 145_556 28_656
O2 K1 O2 109.469(10) 78_656 28_656
O2 K1 O2 109.475(11) 3_666 28_656
O3 O3 O3 60.001(7) 126_556 26_545
O3 O3 O3 60.00(2) 126_556 104_665
O3 O3 O3 90.000(15) 26_545 104_665
O3 O3 O3 90.00(2) 126_556 151_665
O3 O3 O3 60.00(3) 26_545 151_665
O3 O3 O3 60.00(3) 104_665 151_665
O3 O3 O3 45.000(18) 126_556 159_656
O3 O3 O3 45.000(11) 26_545 159_656
O3 O3 O3 45.000(9) 104_665 159_656
O3 O3 O3 45.000(2) 151_665 159_656
O3 O3 O2 75(3) 126_556 145_556
O3 O3 O2 75(3) 26_545 145_556
O3 O3 O2 134(2) 104_665 145_556
O3 O3 O2 134(2) 151_665 145_556
O3 O3 O2 108(3) 159_656 145_556
O3 O3 O2 134(2) 126_556 28_656
O3 O3 O2 134(2) 26_545 28_656
O3 O3 O2 75(3) 104_665 28_656
O3 O3 O2 75(3) 151_665 28_656
O3 O3 O2 108(3) 159_656 28_656
O2 O3 O2 144(6) 145_556 28_656
O1 N1 C1 0.01(2) 27 26_545
O1 N1 Fe1 179.99(2) 27 .
C1 N1 Fe1 179.999(2) 26_545 .
O3 O2 O3 30(5) 145_556 78_545
O3 O2 O3 30(5) 145_556 170_556
O3 O2 O3 30(5) 78_545 170_556
O3 O2 K1 17(3) 145_556 145_556
O3 O2 K1 17(3) 78_545 145_556
O3 O2 K1 17(3) 170_556 145_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.092(11) 54
Fe1 N1 2.092(11) 122
Fe1 N1 2.092(11) 97_556
Fe1 N1 2.092(11) 150_455
Fe1 N1 2.092(11) 26_545
Fe1 N1 2.092(11) .
Fe1 O1 2.234(15) 97_556
Fe1 O1 2.234(15) 100
Fe1 O1 2.234(15) .
Fe1 O1 2.234(15) 27
Fe1 O1 2.234(15) 123_545
Fe1 O1 2.234(15) 4_556
Cr2 C1 2.062(7) 27
Cr2 C1 2.062(7) 73_545
Cr2 C1 2.062(7) 170_556
Cr2 C1 2.062(7) 74_545
Cr2 C1 2.062(7) 123_645
Cr2 C1 2.062(7) 169_556
O1 N1 0.14(2) 150_455
O1 C1 1.040(17) 27
C1 O1 1.040(17) 4_556
C1 N1 1.183(16) 26_545
C1 Cr2 2.062(7) 73_455
K1 O2 1.86(5) 145_556
K1 O2 1.86(5) 78_656
K1 O2 1.86(5) 3_666
K1 O2 1.86(5) 28_656
O3 O3 0.82(13) 126_556
O3 O3 0.82(13) 26_545
O3 O3 0.82(13) 104_665
O3 O3 0.82(13) 151_665
O3 O3 1.16(19) 159_656
O3 O2 1.59(5) 145_556
O3 O2 1.59(5) 28_656
N1 O1 0.14(2) 27
N1 C1 1.183(16) 26_545
O2 O3 1.59(5) 145_556
O2 O3 1.59(5) 78_545
O2 O3 1.59(5) 170_556
O2 K1 1.86(5) 145_556
