Structure and Magnetic Interactions in the Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, [FeCp*2].+[TCNE].-
Jae-Hyuk Her; Peter W. Stephens; Jordi Ribas-Ariño; Juan J. Novoa; William W. Shum; Joel S. Miller; Inorganic Chemistry 48 (2009) 3296–3307; doi:10.1021/ic801679m

data_4301919
_publ_contact_author_address
;
Department of Physics & Astronomy
Stony Brook University
Stony Brook
NY 11794-3800 
USA
;
_publ_contact_author_email       pstephens@sunysb.edu
_publ_contact_author_fax         631-632-8176
_publ_contact_author_name        'Peter Stephens'
_publ_contact_author_phone       631-632-8156
_publ_section_title
;
Structure and Magnetic Interactions in the Organic-Based Ferromagnet
Decamethylferrocenium Tetracyanoethenide, [FeCp*2].+[TCNE].-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3296
_journal_page_last               3307
_journal_paper_doi               10.1021/ic801679m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C20 H30 Fe 1+, C6 N4 1-'
_chemical_formula_structural     '(Fe(C5(C H3)5)2) (C2(C N)4)'
_chemical_formula_sum            'C26 H30 Fe N4'
_chemical_formula_weight         454.4
_chemical_name_systematic
; 
decamethylferrocenium tetracyanoethenide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.231(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6637(7)
_cell_length_b                   14.1217(10)
_cell_length_c                   18.6256(13)
_cell_measurement_temperature    12
_cell_volume                     2335.7(3)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       Super
_computing_data_reduction        TOPAS-Academic
_computing_molecular_graphics    Diamond
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    TOPAS-Academic
_diffrn_ambient_temperature      12
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) double reflection monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.699532
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_char_colour                  black
_pd_instr_location
; 
X3B1, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        37.170
_pd_meas_2theta_range_min        1.500
_pd_meas_number_of_points        7135
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        37.17
_pd_proc_2theta_range_min        3.3
_pd_proc_ls_background_function
;
Manual extraction
;
_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        0.035
_pd_proc_ls_prof_wR_expected     0.022
_pd_proc_ls_prof_wR_factor       0.042
_pd_proc_wavelength              0.699532
_pd_spec_mounting
;
glass capillary(diameter 1mm)
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     48
_refine_ls_shift/su_max          .001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic801679m_si_002.cif
_cod_data_source_block           12K
_cod_database_code               4301919