The metallic state in neutral radical conductors: dimensionality, pressure and multiple orbital effects.
Tian, Di; Winter, Stephen M.; Mailman, Aaron; Wong, Joanne W. L.; Yong, Wenjun; Yamaguchi, Hiroshi; Jia, Yating; Tse, John S.; Desgreniers, Serge; Secco, Richard A.; Julian, Stephen R.; Jin, Changqing; Mito, Masaki; Ohishi, Yasuo; Oakley, Richard T.; Journal of the American Chemical Society 137 (2015) 14136–14148; doi:10.1021/jacs.5b08254

data_4129558
_publ_section_title
;
 The metallic state in neutral radical conductors: dimensionality,
 pressure and multiple orbital effects.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14136
_journal_page_last               14148
_journal_paper_doi               10.1021/jacs.5b08254
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C12 H5 N2 O S4'
_chemical_formula_sum            'C12 H5 N2 O S4'
_chemical_formula_weight         321.42
_chemical_name_common            PhBBO
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2015-03-12T11:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-12T11:38  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.40525(33)
_cell_length_b                   11.3663(6)
_cell_length_c                   15.5172(16)
_cell_measurement_temperature    293(2)
_cell_volume                     1129.71(14)
_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_wavelength     0.41244
_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.
;
_pd_block_id                     'SPring-8 PXRD for 2 (R = Ph) at 2.6 GPa'
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        28.23
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2724
_pd_phase_name
'from C:/GSAS/MyWork/008/PhBBO_008.2_2015_fix.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22934
_pd_proc_2theta_range_min        0.99934
_pd_proc_info_datetime           2015-03-12T11:38:30
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  4 terms.
 Shifted Chebyshev function of 1st kind
      1:    32561.5     2:    19421.0     3:   -857.194     4:   -38.6507    
;
_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.
 #1(GU)   =  646.085 #2(GV)   =  -35.255 #3(GW)   =    1.101
 #4(LX)   =    0.901 #5(LY)   =   43.726 #6(trns) = -183.749
 #7(asym) =  -0.0296 #8(shft) =   0.2660 #9(GP)   =    0.000
 #10(stec)=    31.72 #11(ptec)=    -0.30 #12(sfec)=     0.00
 #13(L11) =    0.020 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =   -0.002 #17(L13) =    0.004 #18(L23) =    0.000
 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        0.0036
_pd_proc_ls_prof_wR_expected     0.0054
_pd_proc_ls_prof_wR_factor       0.0051
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.08838
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.748
_reflns_d_resolution_low         9.169
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             153
_cod_data_source_file            ja5b08254_si_008.cif
_cod_data_source_block           2(R=Ph)_at_2.6GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (42 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (54 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1129.72(10)
_cod_database_code               4129558
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000