A Pressure Induced Structural Dichotomy in Isostructural Bis-1,2,3-thiaselenazolyl Radical Dimers
Lekin, Kristina; Leitch, Alicea A.; Tse, John S.; Bao, Xuezhao; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Oakley, Richard T.; Crystal Growth & Design 12 (2012) 4676–; doi:10.1021/cg3009255

data_4506831
_publ_section_title
;
 A Pressure Induced Structural Dichotomy in Isostructural
 Bis-1,2,3-thiaselenazolyl Radical Dimers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4676
_journal_paper_doi               10.1021/cg3009255
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H3 F N3 S2 Se2'
_chemical_formula_sum            'C6 H3 F N3 S2 Se2'
_chemical_formula_weight         358.15
_chemical_name_common            FBPTSMe
_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                 82.973(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.82021(12)
_cell_length_b                   13.82056(34)
_cell_length_c                   15.0366(14)
_cell_measurement_temperature    293(2)
_cell_volume                     787.93(8)
_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     0.51446
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL10XU'
_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    3.019
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        25.61
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2462
_pd_phase_name
'from C:/gsas/MyWork/FBPTSME_004/rto_fbptsme_004_isociffed.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        25.61003
_pd_proc_2theta_range_min        1.00003
_pd_proc_info_datetime           2011-12-07T11:22:20
_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:    15734.3     2:    9368.92     3:   -85.9577     4:   -99.0625    
      5:   -119.662     6:   -97.4899     7:   -13.4385     8:  -0.899287    
;
_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        0.0100
_pd_proc_ls_prof_wR_expected     0.0076
_pd_proc_ls_prof_wR_factor       0.0142
_pd_proc_number_of_points        2462
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10865
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.771
_reflns_d_resolution_low         7.462
_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             144
_cod_data_source_file            cg3009255_si_003.cif
_cod_data_source_block           FBPTSMe_4.38GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (20
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        787.93(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506831
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000