Metallization of a Hypervalent Radical Dimer: Molecular and Band Perspectives
John S. Tse; Alicea A. Leitch; Xueyang Yu; Xuezhao Bao; Sijia Zhang; Qingqing Liu; Changqing Jin; Richard A. Secco; Serge Desgreniers; Yasuo Ohishi; Richard T. Oakley; Journal of the American Chemical Society 132 (2010) 4876–4886; doi:10.1021/ja100216c

data_4102191
_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
;
 Metallization of a Hypervalent Radical Dimer: Molecular and Band
 Perspectives
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4876
_journal_page_last               4886
_journal_paper_doi               10.1021/ja100216c
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C6 H4 N3 S2 Se2'
_chemical_formula_sum            'C6 H4 N3 S2 Se2'
_chemical_formula_weight         340.18
_chemical_name_common            HBPTSMe
_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                 88.6518(26)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.57430(14)
_cell_length_b                   12.67862(24)
_cell_length_c                   13.8297(4)
_cell_measurement_temperature    293(2)
_cell_volume                     801.84(4)
_computing_data_reduction        'synchrotron powder'
_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    2.818
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_name                   'hbptsme 3.74GPa'
_pd_proc_info_datetime           2009-05-19T19:39:32
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    39993.9     2:    26300.8     3:   -1445.79     4:   -387.988    
      5:   -251.607     6:    226.401     7:    27.0924     8:    244.100    
;
_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        0.0076
_pd_proc_ls_prof_wR_expected     0.0048
_pd_proc_ls_prof_wR_factor       0.0126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11696
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.02
_cod_data_source_file            ja100216c_si_004.cif
_cod_data_source_block           HBPTSMe_3.74GPa
_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 (20 times).

'_geom_angle_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 (31
time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4102191
_cod_database_fobs_code          4102191
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000