Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl Radicals and Dimers.
Lekin, Kristina; Phan, Hoa; Winter, Stephen M.; Wong, Joanne W. L.; Leitch, Alicea A.; Laniel, Dominique; Yong, Wenjun; Secco, Richard A.; Tse, John S.; Desgreniers, Serge; Dube, Paul A.; Shatruk, Michael; Oakley, Richard T.; Journal of the American Chemical Society 136 (2014) 8050–; doi:10.1021/ja502753t

data_1516256
_publ_section_title
;
 Heat, Pressure and Light-Induced Interconversion of Bisdithiazolyl
 Radicals and Dimers.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8050
_journal_paper_doi               10.1021/ja502753t
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C12 H6 F2 N6 S8'
_chemical_formula_sum            'C12 H6 F2 N6 S8'
_chemical_formula_weight         528.70
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 84.318(5)
_cell_angle_gamma                90.0
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_cell_length_b                   13.2722(11)
_cell_length_c                   14.8586(10)
_cell_measurement_temperature    293(2)
_cell_volume                     808.83(10)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50918
_diffrn_source                   synchrotron
_diffrn_source_type              'Canadian Light Source'
_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
_exptl_crystal_density_diffrn    2.171
_pd_calc_method                  'Rietveld Refinement'
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_pd_meas_2theta_range_max        22.915
_pd_meas_2theta_range_min        0.005
_pd_meas_number_of_points        2292
_pd_phase_name                   'fbpme 2.53 GPa'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        22.91574
_pd_proc_2theta_range_min        0.00574
_pd_proc_info_datetime           2013-02-14T15:47:52
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    1036.42     2:    281.626     3:   -21.2695     4:    17.4568    
      5:   -14.7153     6:    7.45898     7:    8.25357     8:    2.71104    
;
_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        0.0105
_pd_proc_ls_prof_wR_expected     0.0295
_pd_proc_ls_prof_wR_factor       0.0158
_pd_proc_number_of_points        2292
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.17464
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.708
_reflns_d_resolution_low         7.393
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -7
_reflns_number_total             172
_cod_data_source_file            ja502753t_si_004.cif
_cod_data_source_block           FBPMe_2.53GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (29
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1516253--1516258.cif.
;
_cod_original_cell_volume        808.83(5)
_cod_database_code               1516256
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000