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_4103519
_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
_chemical_name_common            FBPEt
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 104.824(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1026(5)
_cell_length_b                   11.0754(9)
_cell_length_c                   17.1529(16)
_cell_measurement_temperature    293
_cell_volume                     937.10(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.50918
_diffrn_source                   'Canadian Light Source'
_diffrn_source_type              synchrotron
_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'
_pd_char_colour                  black
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        23.985
_pd_meas_2theta_range_min        2.955
_pd_phase_name
'from C:/gsas/MyWork/FBPEt_105/105_dash_model_propersettings.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        23.985
_pd_proc_2theta_range_min        2.955
_pd_proc_info_datetime           2010-06-29T14:16:09
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    1642.33     2:    574.136     3:   -64.7455     4:    112.179    
      5:   -80.6909     6:    48.9592     7:   -19.4237     8:    4.86568    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 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        0.0093
_pd_proc_ls_prof_wR_expected     0.0240
_pd_proc_ls_prof_wR_factor       0.0138
_refine_ls_goodness_of_fit_all   0.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.15847
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            ja106768z_si_005.cif
_cod_data_source_block           105_NEW_NUM_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 (22 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               4103519
_cod_database_fobs_code          4103519
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000