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_4105974
_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_sum            'C7 H5 Br N3 Se4'
_chemical_formula_weight         526.89
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3109(14)
_cell_length_b                   16.3109(14)
_cell_length_c                   4.1753(7)
_cell_measurement_reflns_used    1429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.62
_cell_measurement_theta_min      2.79
_cell_volume                     1110.8(2)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6565
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    16.774
_exptl_absorpt_correction_T_max  0.8424
_exptl_absorpt_correction_T_min  0.0751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.151
_exptl_crystal_description       needle
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.1587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0542
_reflns_number_gt                1018
_reflns_number_total             1211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200391j_si_015.cif
_cod_data_source_block           brsset_0m
_cod_database_code               4105974