Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in bandwidth and conductivity.
Brusso, Jaclyn L.; Derakhshan, Shahab; Itkis, Mikhail E.; Kleinke, Holger; Haddon, Robert C.; Oakley, Richard T.; Reed, Robert W.; Richardson, John F.; Robertson, Craig M.; Thompson, Laurence K.; Inorganic chemistry 45 (2006) 10958–10966; doi:10.1021/ic061687c

data_4350628
_publ_section_title
;
 Isostructural bisdithiazolyl and bisthiaselenazolyl radicals: trends in
 bandwidth and conductivity.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10958
_journal_page_last               10966
_journal_paper_doi               10.1021/ic061687c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C12 H11 N3 S2 Se2'
_chemical_formula_weight         419.28
_chemical_name_common            PhBPSTMe
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   15.6723(8)
_cell_length_b                   15.6723
_cell_length_c                   4.6889(7)
_cell_measurement_temperature    293(2)
_cell_volume                     997.39(16)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.279
_diffrn_radiation_probe          x-ray
_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_density_diffrn    2.094
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.029
_pd_meas_2theta_range_max        112.68401
_pd_meas_2theta_range_min        0.28
_pd_meas_number_of_points        3877
_pd_phase_name
'from C:/gsas/calcs/PhBPTSMe/nodissorder/finalgsas.cif'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        112.68334
_pd_proc_2theta_range_min        0.27934
_pd_proc_info_datetime           2006-07-18T18:45:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    4463.63     2:   -734.738     3:   -647.067     4:    60.8910    
      5:    43.3372     6:   -71.2552     7:   -38.8795     8:    5.70126    
      9:   -137.445    10:   -124.781    
;
_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.
 #1(GU)   = 1600.450 #2(GV)   = -544.149 #3(GW)   =   30.827
 #4(GP)   =   14.941 #5(LX)   =   18.919 #6(LY)   =  129.964
 #7(S/L)  =   0.0150 #8(H/L)  =   0.0064
 #9(trns) =     6.04 #10(shft)=  -6.9229
 #11(stec)=   -30.17 #12(ptec)=    13.66 #13(sfec)=     0.00
 #14(L11) =   -0.762 #15(L22) =   -1.564 #16(L33) =   -3.426
 #17(L12) =    0.407 #18(L13) =    0.081 #19(L23) =    0.039
 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        0.0573
_pd_proc_ls_prof_wR_expected     0.0001
_pd_proc_ls_prof_wR_factor       0.0787
_pd_proc_number_of_points        3877
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   626.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12711
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.09
_reflns_d_resolution_high        1.552
_reflns_d_resolution_low         13.573
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              -3
_reflns_number_total             232
_cod_data_source_file            ic061687csi20061007_094610.cif
_cod_data_source_block           PhBPTSMe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_cell_measurement_temperature' value '293(2)K' was changed
to '293(2)' -- the value should be numeric and without a unit
designator.

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (78 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (296 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        997.39(14)
_cod_database_code               4350628
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000