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_4104493
_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         'C3 H3 Fe O6, C2 H8 N1'
_chemical_formula_sum            'C5 H15 Fe N O6'
_chemical_formula_weight         241.03
_chemical_name_common            catena-(Me2NH2)[Fe(HCOO)3]
_chemical_name_systematic
catena-(dimethylammonium)-(tris(\m~2~-Formato-O,O')-iron(ii)
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-01-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.2310(5)
_cell_length_b                   8.2310(5)
_cell_length_c                   22.399(3)
_cell_measurement_reflns_used    2430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.00
_cell_measurement_theta_min      3.00
_cell_volume                     1314.2(2)
_computing_cell_refinement       'Bruker SMART'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3379
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         2.73
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker D8 Apex'
_exptl_absorpt_coefficient_mu    1.722
_exptl_absorpt_correction_T_max  0.6827
_exptl_absorpt_correction_T_min  0.5683
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Xprep, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.0034(8)
_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   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0290P)^2^+0.9725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                494
_reflns_number_total             513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901093b_si_001.cif
_cod_data_source_block           feofmf
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4104493