From Magnets to Metals: The Response of Tetragonal Bisdiselenazolyl Radicals to Pressure
Alicea A. Leitch; Kristina Lekin; Stephen M. Winter; Laura E. Downie; Hideki Tsuruda; John S. Tse; Masaki Mito; Serge Desgreniers; Paul A. Dube; Sijia Zhang; Qingqing Liu; Changqing Jin; Yasuo Ohishi; Richard T. Oakley; Journal of the American Chemical Society 133 (2011) 6051–6060; doi:10.1021/ja200391j

data_4105964
_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
;
 From Magnets to Metals: The Response of Tetragonal Bisdiselenazolyl
 Radicals to Pressure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6051
_journal_page_last               6060
_journal_paper_doi               10.1021/ja200391j
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C7 H5 Br N3 Se4'
_chemical_formula_sum            'C7 H5 Br N3 Se4'
_chemical_formula_weight         526.88
_chemical_name_common            BrBPSSEt
_chemical_name_systematic        ' ?'
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.93675(16)
_cell_length_b                   15.93675
_cell_length_c                   3.81437(5)
_cell_measurement_temperature    293(2)
_cell_volume                     968.774(16)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(3)
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61795
_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    3.612
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        33.6
_pd_meas_2theta_range_min        1.0
_pd_phase_name                   'brbpsset 3.08 GPa'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        33.6
_pd_proc_2theta_range_min        1.0
_pd_proc_info_datetime           2010-10-13T17:54:51
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    4691.54     2:    2771.18     3:   -74.8347     4:   -38.1592    
      5:   -53.9723     6:    15.1535     7:   -17.5940     8:    10.7061    
;
_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        0.0116
_pd_proc_ls_prof_wR_expected     0.0137
_pd_proc_ls_prof_wR_factor       0.0190
_refine_ls_goodness_of_fit_all   1.39
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10626
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.835
_reflns_d_resolution_low         11.269
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             68
_cod_data_source_file            ja200391j_si_005.cif
_cod_data_source_block           BrBPSSEt_3.08GPa
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        968.77(2)
_cod_database_code               4105964
_cod_database_fobs_code          4105964
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000