Magnetic Ordering (Tc= 90 K) Observed for Layered [FeII(TCNE.-)(NCMe)2]+[FeIIICl4]- (TCNE = Tetracyanoethylene)
Konstantin I. Pokhodnya; Michael Bonner; Jae-Hyuk Her; Peter W. Stephens; Joel S. Miller; Journal of the American Chemical Society 128 (2006) 15592–15593; doi:10.1021/ja066744f

data_4111186
_publ_contact_author_address
;
Department of Chemistry
University of Utah
315 S. 1400 E. RM 2124
Salt Lake City
Utah 84112-0850
USA
;
_publ_contact_author_email       jsmiller@chem.utah.edu
_publ_contact_author_name        'Joel S. Miller'
_publ_section_title
;
 Magnetic Ordering (Tc= 90 K) Observed for Layered
 [FeII(TCNE.-)(NCMe)2]+[FeIIICl4]- (TCNE = Tetracyanoethylene)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15592
_journal_page_last               15593
_journal_paper_doi               10.1021/ja066744f
_journal_volume                  128
_journal_year                    2006
_chemical_formula_structural     'Fe(II)(C6 N4)(N C2 H3)2 Fe(III)Cl4'
_chemical_formula_sum            'C10 H6 Cl4 Fe2 N6'
_chemical_formula_weight         463.70
_chemical_name_common
'Bis(acetonitrile)tetracyanoethanide(1-)iron(II) tetrachloroferrate(III)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n a m'
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3327(1)
_cell_length_b                   16.4820(2)
_cell_length_c                   7.2800(1)
_cell_measurement_temperature    300
_cell_volume                     1719.77(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        Fullprof(winplotr)
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    Expo
_diffrn_ambient_temperature      300
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_wavelength     0.690779
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    23.7109
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       Fe2Cl4N6C10H6-profile
_pd_char_colour                  brown
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        40.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        7601
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        40.0
_pd_proc_2theta_range_min        2.0
_pd_proc_ls_background_function
;
Chebyshev polynomial with 25 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.033
_pd_proc_ls_prof_wR_expected     0.032
_pd_proc_ls_prof_wR_factor       0.041
_pd_proc_wavelength              .690779
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.277
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     91
_refine_ls_R_I_factor            0.012
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ja066744fsi20060922_011554.cif
_cod_data_source_block           Fe2Cl4N6C10H6-profile
_cod_original_cell_volume        1719.75(3)
_cod_original_formula_sum        'H6 C10 N6 Cl4 Fe2'
_cod_database_code               4111186