Pressure-Induced Magnetic Switching and Linkage Isomerism in K0.4Fe4[Cr(CN)6]2.8.16H2O: X-ray Absorption and Magnetic Circular Dichroism Studies
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; Journal of the American Chemical Society 130 (2008) 15519–15532; doi:10.1021/ja8047046

data_4108668
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.1112P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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