Resonance Stabilized Bisdiselenazolyls as Neutral Radical Conductors
Jaclyn L. Brusso; Kristina Cvrkalj; Alicea A. Leitch; Richard T. Oakley; Robert W. Reed; Craig M. Robertson; Journal of the American Chemical Society 128 (2006) 15080–15081; doi:10.1021/ja0666856

data_4111153
_publ_contact_author             'Professor Richard Oakley'
_publ_contact_author_email       oakley@uwaterloo.ca
_publ_section_title
;
 Resonance Stabilized Bisdiselenazolyls as Neutral Radical Conductors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15080
_journal_page_last               15081
_journal_paper_doi               10.1021/ja0666856
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C6 H4 N3 Se4'
_chemical_formula_weight         433.96
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.199(5)
_cell_length_b                   12.181(13)
_cell_length_c                   18.637(21)
_cell_volume                     953.2(19)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_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.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.029
_pd_meas_2theta_range_max        109.812
_pd_meas_2theta_range_min        0.279
_pd_phase_name                   'from C:/gsas/calcs/alon1/jbse0m.cif'
_pd_proc_2theta_range_inc        0.029
_pd_proc_2theta_range_max        109.812
_pd_proc_2theta_range_min        0.279
_pd_proc_info_datetime           2006-09-05T17:24:59
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    26749.4     2:   -9378.14     3:   -1530.68     4:   -4255.36    
      5:   -1210.30     6:    1293.35     7:    1738.53     8:   -304.349    
;
_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        0.0629
_pd_proc_ls_prof_wR_expected     0.0000
_pd_proc_ls_prof_wR_factor       0.0782
_refine_ls_goodness_of_fit_all   5022.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09425
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.503
_reflns_d_resolution_low         10.196
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_total             410
_cod_data_source_file            ja0666856si20060919_121950.cif
_cod_data_source_block           ALON1BAC_publ
_cod_original_cell_volume        953.1(18)
_cod_original_formula_sum        'C6 H4.00 N3 Se4'
_cod_database_code               4111153
_cod_database_fobs_code          4111153
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000