Hysteretic Spin Crossover between a Bisdithiazolyl Radical and Its Hypervalent σ-Dimer
Kristina Lekin; Stephen M. Winter; Laura E. Downie; Xuezhao Bao; John S. Tse; Serge Desgreniers; Richard A. Secco; Paul A. Dube; Richard T. Oakley; Journal of the American Chemical Society 132 (2010) 16212–16224; doi:10.1021/ja106768z

data_4103520
_publ_contact_author_address
; 'Department of Chemistry
University of Waterloo
Waterloo, ON  N2L 3G1 Canada'
;
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_contact_author_fax         519-746-0435
_publ_contact_author_name        'Richard Oakley'
_publ_contact_author_phone       519-888-4582
_publ_section_title
;
 Hysteretic Spin Crossover between a Bisdithiazolyl Radical and Its
 Hypervalent \s-Dimer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16212
_journal_page_last               16224
_journal_paper_doi               10.1021/ja106768z
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C7 H5 F N3 S4'
_chemical_formula_sum            'C7 H5 F N3 S4'
_chemical_formula_weight         278.42
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_cell_angle_gamma                90.0
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_cell_length_c                   17.7657(9)
_cell_measurement_temperature    393
_cell_volume                     1034.99(10)
_computing_structure_refinement  GSAS
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_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_source                   INEL
_diffrn_source_type              'Cu K\a'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            black
_pd_calc_method                  'Rietveld Refinement'
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_pd_char_particle_morphology     powder
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_pd_meas_2theta_range_max        112.64799
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_pd_phase_name
'from C:/gsas/MyWork/FBPEt_highT_proper_settings_model.cif'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        112.64799
_pd_proc_2theta_range_min        0.302
_pd_proc_info_datetime           2010-07-02T11:52:31
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    3148.27     2:   -50.1830     3:   -925.245     4:    634.092    
      5:   -124.881     6:   -386.597    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0797
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_cod_data_source_file            ja106768z_si_006.cif
_cod_data_source_block           FBPET_HIGHT3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (23 times).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4103520
_cod_database_fobs_code          4103520
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000