Order-Disorder Transition Coupled with Magnetic Bistability in the Ferricinium Salt of a Radical Nickel Dithiolene Complex
Olivier Jeannin; Rodolphe Clérac; Marc Fourmigué; Journal of the American Chemical Society 128 (2006) 14649–14656; doi:10.1021/ja064842v

data_4111061
_publ_contact_author_address
;
Sciences Chimiques de Rennes
UMR 6226 CNRS-Universit\'e Rennes1
Campus de Beaulieu Bat 10C
35042 Rennes cedex
France
;
_publ_contact_author_email       marc.fourmigue@univ-rennes1.fr
_publ_contact_author_fax         '33(0)2 23 23 52 43'
_publ_contact_author_name        'FOURMIGUE Marc'
_publ_contact_author_phone       '33(0)2 23 23 67 32'
_publ_section_title
;
 Order-Disorder Transition Coupled with Magnetic Bistability in the
 Ferricinium Salt of a Radical Nickel Dithiolene Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14649
_journal_page_last               14656
_journal_paper_doi               10.1021/ja064842v
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C10 H10 Fe, C8 F6 N2 Ni S4'
_chemical_formula_sum            'C18 H10 F6 Fe N2 Ni S4'
_chemical_formula_weight         611.08
_chemical_name_common            Cp2Fe,Ni(tfadt)2
_chemical_name_systematic
;
 ?
;
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_cell_measurement_temperature    120(2)
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_computing_cell_refinement       'CELL, Stoe-IPDS'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'STOE IPDS'
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_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1714
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  0.7962
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            black
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_exptl_crystal_size_min          0.05
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         7685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
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_cod_original_cell_volume        2154.9(7)
_cod_database_code               4111061