Pressure induced phase transitions and metallization of a neutral radical conductor.
Wong, Joanne W. L.; Mailman, Aaron; Lekin, Kristina; Winter, Stephen M.; Yong, Wenjun; Zhao, Jianbao; Garimella, Subrahmanyam V.; Tse, John S.; Secco, Richard A.; Desgreniers, Serge; Ohishi, Yasuo; Borondics, Ferenc; Oakley, Richard T.; Journal of the American Chemical Society 136 (2014) 1070–1081; doi:10.1021/ja411057x

data_4120505
_publ_section_title
;
 Pressure induced phase transitions and metallization of a neutral radical
 conductor.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1070
_journal_page_last               1081
_journal_paper_doi               10.1021/ja411057x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C6 H N2 O S4'
_chemical_formula_sum            'C6 H N2 O S4'
_chemical_formula_weight         245.33
_chemical_name_common            HBBO
_chemical_name_systematic        ' ?'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ab'
_symmetry_space_group_name_H-M   'P b n 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.8799(24)
_cell_length_b                   14.888(4)
_cell_length_c                   3.2737(5)
_cell_volume                     627.8(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'SPring-8 BL10XU'
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41337
_diffrn_source                   synchrotron
_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    2.596
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        27.6
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2661
_pd_phase_name                   HBBO_18_again/HBBO_18_pbn21.cif
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        27.67433
_pd_proc_2theta_range_min        1.07433
_pd_proc_info_datetime           2013-04-30T17:18:20
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  8 terms.
 Shifted Chebyshev function of 1st kind
      1:    53714.7     2:    28763.3     3:   -1335.67     4:    7.16806    
      5:   -309.797     6:   -229.811     7:   -83.1807     8:   -29.6382    
;
_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        0.0049
_pd_proc_ls_prof_wR_expected     0.0042
_pd_proc_ls_prof_wR_factor       0.0085
_pd_proc_number_of_points        2661
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.71681
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.906
_reflns_d_resolution_low         7.444
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              2
_reflns_limit_l_min              0
_reflns_number_total             68
_cod_data_source_file            ja411057x_si_004.cif
_cod_data_source_block           HBBO_6.01GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (17
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (24
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        627.73(16)
_cod_original_sg_symbol_Hall     'c -2ab'
_cod_database_code               4120505
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000