Intensely Colored Mixed-Valence Iron(II) Iron(III) Formate Analogue of Prussian Blue Exhibits Néel N-Type Ferrimagnetism
Karl S. Hagen; Sunil G. Naik; Boi Hanh Huynh; Antonio Masello; George Christou; Journal of the American Chemical Society 131 (2009) 7516–7517; doi:10.1021/ja901093b

data_4104494
_publ_contact_author_address
;
Department of Chemistry
Emory University
Atlanta, GA 30322
;
_publ_contact_author_email       khagen@emory.edu
_publ_contact_author_fax         1-404-727-6586
_publ_contact_author_name        'Karl S. Hagen'
_publ_contact_author_phone       1-404-727-6556
_publ_section_title
;
 Intensely Colored Mixed-Valence Iron(II) Iron(III) Formate Analogue of
 Prussian Blue Exhibits N\'eel N-Type Ferrimagnetism
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7516
_journal_page_last               7517
_journal_paper_doi               10.1021/ja901093b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         '2(C3 H3 Fe O6), C2 H8 N1'
_chemical_formula_sum            'C8 H18 Fe2 N O12'
_chemical_formula_weight         431.93
_chemical_name_common            catena-(Me2NH2)[Fe2(HCOO)6]
_chemical_name_systematic
;catena-(Dimethylammonium
 bis(\m~2~-formato-O,O')-iron(ii)-iron(iii)
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      163
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-01-10 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   8.2512(11)
_cell_length_b                   8.2512(11)
_cell_length_c                   13.846(3)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.85
_cell_volume                     816.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5015
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.85
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker D8 Apex'
_exptl_absorpt_coefficient_mu    1.836
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.5578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0279
_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/[\s^2^(Fo^2^)+(0.0498P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                812
_reflns_number_total             875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901093b_si_002.cif
_cod_data_source_block           fedmfs
_cod_original_sg_symbol_Hall     '-P 3 2"c'
_cod_database_code               4104494