#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:00:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/86/4108667.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_4108667
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                   10.6459(4)
_cell_length_b                   10.6459(4)
_cell_length_c                   10.6459(4)
_cell_measurement_reflns_used    11598
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      0.998
_cell_volume                     1206.56(8)
_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      150(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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0153
_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            13991
_diffrn_reflns_theta_full        31.93
_diffrn_reflns_theta_max         31.93
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    1.885
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       cube
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.009(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   1.326
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+0.4439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                126
_reflns_number_total             143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8047046_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4108667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, -y, z'
'-x, y, -z'
'-y, x, z'
'y, x, -z'
'y, -x, z'
'-y, -x, -z'
'y, z, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'-z, y, x'
'-z, -y, -x'
'z, -y, x'
'z, y, -x'
'z, x, y'
'-z, x, -y'
'-z, -x, y'
'z, -x, -y'
'-x, -z, -y'
'-x, z, y'
'x, -z, y'
'x, z, -y'
'x, y+1/2, z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'-y, x+1/2, z+1/2'
'y, x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, -x+1/2, -z+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'y, -z+1/2, -x+1/2'
'-y, z+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'z, y+1/2, -x+1/2'
'z, x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-x, -z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'x, -z+1/2, y+1/2'
'x, z+1/2, -y+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/2, -y, x+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, x, y+1/2'
'-z+1/2, x, -y+1/2'
'-z+1/2, -x, y+1/2'
'z+1/2, -x, -y+1/2'
'-x+1/2, -z, -y+1/2'
'-x+1/2, z, y+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z, -y+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, z'
'y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, -x+1/2, -z'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'y+1/2, -z+1/2, -x'
'-y+1/2, z+1/2, -x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'z+1/2, -y+1/2, x'
'z+1/2, y+1/2, -x'
'z+1/2, x+1/2, y'
'-z+1/2, x+1/2, -y'
'-z+1/2, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'-x+1/2, -z+1/2, -y'
'-x+1/2, z+1/2, y'
'x+1/2, -z+1/2, y'
'x+1/2, z+1/2, -y'
'-x, -y, -z'
'-x, y, z'
'x, y, -z'
'x, -y, z'
'y, -x, -z'
'-y, -x, z'
'-y, x, -z'
'y, x, z'
'-y, -z, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'z, -y, -x'
'z, y, x'
'-z, y, -x'
'-z, -y, x'
'-z, -x, -y'
'z, -x, y'
'z, x, -y'
'-z, x, y'
'x, z, y'
'x, -z, -y'
'-x, z, -y'
'-x, -z, y'
'-x, -y+1/2, -z+1/2'
'-x, y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'y, -x+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, x+1/2, z+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-y, z+1/2, x+1/2'
'y, -z+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'-z, -y+1/2, x+1/2'
'-z, -x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'x, z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, -x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-z+1/2, y, -x+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, -x, -y+1/2'
'z+1/2, -x, y+1/2'
'z+1/2, x, -y+1/2'
'-z+1/2, x, y+1/2'
'x+1/2, z, y+1/2'
'x+1/2, -z, -y+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, -z'
'-y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, x+1/2, z'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-y+1/2, z+1/2, x'
'y+1/2, -z+1/2, x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
'-z+1/2, y+1/2, -x'
'-z+1/2, -y+1/2, x'
'-z+1/2, -x+1/2, -y'
'z+1/2, -x+1/2, y'
'z+1/2, x+1/2, -y'
'-z+1/2, x+1/2, y'
'x+1/2, z+1/2, y'
'x+1/2, -z+1/2, -y'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+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_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.5000 0.5000 0.0341(7) Uani 1 48 d S . .
Cr1 Cr 0.0000 0.5000 1.0000 0.0290(6) Uani 0.70 48 d SP . .
O1 O 0.0000 0.277(4) 0.5000 0.097(16) Uani 0.30 8 d SP . .
C1 C 0.0000 0.5000 0.8066(8) 0.0375(15) Uani 0.70 8 d SP . .
N1 N 0.0000 0.5000 0.6951(14) 0.054(3) Uani 0.70 8 d SP . .
K1 K -0.2500 0.7500 1.2500 0.10(8) Uani 0.06 24 d SP A 1
O2 O -0.352(3) 0.352(3) 0.648(3) 0.056(16) Uani 0.08 6 d SP . 2
O3 O -0.216(2) 0.784(2) 1.216(2) 0.091(18) Uani 0.13 6 d SP . 2
O4 O -0.297(12) 0.797(12) 1.203(12) 0.10(9) Uani 0.06 6 d SP . 2
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 90.000(1) 157_465 .
N1 Fe1 N1 180.000(1) 157_465 61
N1 Fe1 N1 90.0 . 61
N1 Fe1 N1 90.000(1) 157_465 153_565
N1 Fe1 N1 90.0 . 153_565
N1 Fe1 N1 90.000(3) 61 153_565
N1 Fe1 N1 90.000(3) 157_465 57_455
N1 Fe1 N1 90.000(1) . 57_455
N1 Fe1 N1 90.000(2) 61 57_455
N1 Fe1 N1 180.000(2) 153_565 57_455
N1 Fe1 N1 90.000(1) 157_465 97_566
N1 Fe1 N1 180.000(1) . 97_566
N1 Fe1 N1 90.000(2) 61 97_566
N1 Fe1 N1 90.000(1) 153_565 97_566
N1 Fe1 N1 90.0 57_455 97_566
N1 Fe1 O1 0.000(1) 157_465 77
N1 Fe1 O1 90.000(3) . 77
N1 Fe1 O1 180.000(4) 61 77
N1 Fe1 O1 90.000(4) 153_565 77
N1 Fe1 O1 90.000(5) 57_455 77
N1 Fe1 O1 90.000(5) 97_566 77
N1 Fe1 O1 90.000(1) 157_465 .
N1 Fe1 O1 90.000(2) . .
N1 Fe1 O1 90.000(5) 61 .
N1 Fe1 O1 0.000(2) 153_565 .
N1 Fe1 O1 180.000(9) 57_455 .
N1 Fe1 O1 90.000(1) 97_566 .
O1 Fe1 O1 90.000(3) 77 .
N1 Fe1 O1 90.000(4) 157_465 89_455
N1 Fe1 O1 180.000(10) . 89_455
N1 Fe1 O1 90.000(3) 61 89_455
N1 Fe1 O1 90.000(1) 153_565 89_455
N1 Fe1 O1 90.000(2) 57_455 89_455
O1 Fe1 O1 90.000(3) 77 89_455
O1 Fe1 O1 90.000(2) . 89_455
N1 Fe1 O1 90.000(5) 157_465 97_566
N1 Fe1 O1 90.000(1) . 97_566
N1 Fe1 O1 90.000(1) 61 97_566
N1 Fe1 O1 180.000(8) 153_565 97_566
N1 Fe1 O1 0.000(2) 57_455 97_566
N1 Fe1 O1 90.000(3) 97_566 97_566
O1 Fe1 O1 90.000(6) 77 97_566
O1 Fe1 O1 180.000(4) . 97_566
O1 Fe1 O1 90.0 89_455 97_566
N1 Fe1 O1 90.000(4) 157_465 185_556
N1 Fe1 O1 0.000(2) . 185_556
N1 Fe1 O1 90.000(3) 61 185_556
N1 Fe1 O1 90.000(1) 153_565 185_556
N1 Fe1 O1 90.000(2) 57_455 185_556
N1 Fe1 O1 180.000(9) 97_566 185_556
O1 Fe1 O1 90.000(3) 77 185_556
O1 Fe1 O1 90.000(2) . 185_556
O1 Fe1 O1 180.000(5) 89_455 185_556
O1 Fe1 O1 90.000(1) 97_566 185_556
N1 Fe1 O1 180.000(4) 157_465 173_456
N1 Fe1 O1 90.000(5) . 173_456
N1 Fe1 O1 0.000(1) 61 173_456
N1 Fe1 O1 90.000(4) 153_565 173_456
N1 Fe1 O1 90.000(3) 57_455 173_456
N1 Fe1 O1 90.000(3) 97_566 173_456
O1 Fe1 O1 180.000(1) 77 173_456
O1 Fe1 O1 90.000(8) . 173_456
O1 Fe1 O1 90.000(7) 89_455 173_456
O1 Fe1 O1 90.000(2) 97_566 173_456
O1 Fe1 O1 90.0 185_556 173_456
C1 Cr1 C1 90.000(1) 13_656 .
C1 Cr1 C1 180.000(2) 13_656 109_466
C1 Cr1 C1 90.000(2) . 109_466
C1 Cr1 C1 90.000(1) 13_656 81_446
C1 Cr1 C1 90.000(1) . 81_446
C1 Cr1 C1 90.000(3) 109_466 81_446
C1 Cr1 C1 90.000(3) 13_656 177_566
C1 Cr1 C1 90.0 . 177_566
C1 Cr1 C1 90.000(1) 109_466 177_566
C1 Cr1 C1 180.000(1) 81_446 177_566
C1 Cr1 C1 90.000(1) 13_656 97_567
C1 Cr1 C1 180.000(2) . 97_567
C1 Cr1 C1 90.000(1) 109_466 97_567
C1 Cr1 C1 90.000(1) 81_446 97_567
C1 Cr1 C1 90.000(1) 177_566 97_567
N1 O1 C1 180.000(8) 153_565 153_565
C1 O1 Fe1 180.000(1) 153_565 .
O1 C1 Cr1 180.000(13) 185_556 .
N1 C1 Cr1 180.000(3) . .
O1 N1 Fe1 180.00(4) 185_556 .
C1 N1 Fe1 180.000(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.077(15) 157_465
Fe1 N1 2.077(15) .
Fe1 N1 2.077(15) 61
Fe1 N1 2.077(15) 153_565
Fe1 N1 2.077(15) 57_455
Fe1 N1 2.077(15) 97_566
Fe1 O1 2.37(4) 77
Fe1 O1 2.37(4) .
Fe1 O1 2.37(4) 89_455
Fe1 O1 2.37(4) 97_566
Fe1 O1 2.37(4) 185_556
Fe1 O1 2.37(4) 173_456
Cr1 C1 2.059(8) 13_656
Cr1 C1 2.059(8) .
Cr1 C1 2.059(8) 109_466
Cr1 C1 2.059(8) 81_446
Cr1 C1 2.059(8) 177_566
Cr1 C1 2.059(8) 97_567
C1 N1 1.187(14) .
