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_4129564
_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         'C6 F N2 O S4'
_chemical_formula_sum            'C6 F N2 O S4'
_chemical_formula_weight         263.32
_chemical_name_common            FBBO
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
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_symmetry_space_group_name_H-M   'C m c 21'
_audit_creation_date             2015-03-11T14:22
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-11T14:22  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
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_cell_measurement_temperature    293(2)
_cell_volume                     657.3(5)
_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
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_diffrn_source                   synchrotron
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_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 = F) at 6.1 GPa'
_pd_calc_method                  'Rietveld Refinement'
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_pd_phase_name
'from C:/GSAS/MyWork/013/FBBO_RT_13b_flat_shift.cif'
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_pd_proc_2theta_range_max        28.21339
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_pd_proc_info_datetime           2015-03-11T14:22:28
_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:    16866.2     2:    8089.12     3:   -934.717     4:   -89.9349    
      5:    43.6652     6:    107.231     7:   -43.9002     8:   -116.349    
;
_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)   = 7364.820 #2(GV)   = ******** #3(GW)   =   43.188
 #4(LX)   =    0.087 #5(LY)   =   24.571 #6(trns) =   11.163
 #7(asym) =  -0.0592 #8(shft) =  -1.5871 #9(GP)   =    0.125
 #10(stec)=   473.89 #11(ptec)=    21.18 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.010
 #16(L12) =    0.014 #17(L13) =    0.006 #18(L23) =   -0.095
 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
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_pd_proc_ls_prof_wR_factor       0.0075
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.21390
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.04
_reflns_d_resolution_high        1.321
_reflns_d_resolution_low         4.548
_reflns_limit_h_max              4
_reflns_limit_h_min              0
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_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_total             95
_cod_data_source_file            ja5b08254_si_006.cif
_cod_data_source_block           2(R=F)_at_6.1GPa
_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 (24 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 (40 times).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        657.3(6)
_cod_database_code               4129564
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000