#------------------------------------------------------------------------------
#$Date: 2019-11-25 06:40:00 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/95/4129560.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4129560
loop_
_publ_author_name
'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.'
_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             2015-03-16T13:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-16T13:26  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                   5.82889(18)
_cell_length_b                   10.7665(5)
_cell_length_c                   14.6183(14)
_cell_measurement_temperature    293(2)
_cell_volume                     917.40(10)
_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 7.7 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/PhBBO/017/PhBBO_017.2_2015_fix.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.2298
_pd_proc_2theta_range_min        0.9998
_pd_proc_info_datetime           2015-03-16T13:26:50
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    32802.3     2:    19587.9     3:   -894.290     4:   -110.497    
      5:   -117.350     6:    19.7243    
;
_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)   =  410.903 #2(GV)   =  -16.288 #3(GW)   =    0.890
 #4(LX)   =    1.259 #5(LY)   =   32.889 #6(trns) =   -0.801
 #7(asym) =  -0.0106 #8(shft) =   0.0629 #9(GP)   =    0.000
 #10(stec)=    41.64 #11(ptec)=    -0.42 #12(sfec)=     0.00
 #13(L11) =    0.014 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =   -0.004 #17(L13) =    0.012 #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        0.0033
_pd_proc_ls_prof_wR_expected     0.0054
_pd_proc_ls_prof_wR_factor       0.0045
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12764
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.694
_reflns_d_resolution_low         8.669
_reflns_limit_h_max              3
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             140
_cod_data_source_file            ja5b08254_si_010.cif
_cod_data_source_block           2(R=Ph)_at_7.7GPa
_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        917.40(7)
_cod_database_code               4129560
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +x+1/2,-y+1/2,-z
3 -x,+y+1/2,-z+1/2
4 -x+1/2,-y,+z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
S S1 -0.04795 -0.38521 -0.31872 1.0 Uiso 0.00032 4
S S2 -0.04548 -0.18991 -0.32406 1.0 Uiso 0.00032 4
S S3 -0.06803 -0.09125 -0.77944 1.0 Uiso 0.00032 4
S S4 -0.06779 0.02834 -0.66727 1.0 Uiso 0.00032 4
O O1 -0.03423 -0.43376 -0.61833 1.0 Uiso 0.00032 4
N N1 -0.04696 -0.41497 -0.42838 1.0 Uiso 0.00032 4
N N2 -0.05791 -0.2216 -0.72515 1.0 Uiso 0.00032 4
C C1 -0.0436 -0.33132 -0.58222 1.0 Uiso 0.00032 4
C C2 -0.05518 -0.21494 -0.6349 1.0 Uiso 0.00032 4
C C3 -0.06099 -0.096 -0.59042 1.0 Uiso 0.00032 4
C C4 -0.05764 -0.08256 -0.49562 1.0 Uiso 0.00032 4
C C5 -0.04779 -0.19291 -0.44337 1.0 Uiso 0.00032 4
C C6 -0.04548 -0.31426 -0.48174 1.0 Uiso 0.00032 4
C C7 -0.07184 0.0421 -0.4524 1.0 Uiso 0.00032 4
C C8 -0.2688 0.11374 -0.46352 1.0 Uiso 0.00032 4
H H8A -0.3917 0.0826 -0.4969 1.0 Uiso 0.00032 4
C C9 -0.28292 0.23183 -0.42489 1.0 Uiso 0.00032 4
H H9A -0.41545 0.279 -0.43166 1.0 Uiso 0.00032 4
C C10 -0.09732 0.27838 -0.37633 1.0 Uiso 0.00032 4
H H10A -0.10477 0.35763 -0.35123 1.0 Uiso 0.00032 4
C C11 0.09638 0.20833 -0.36499 1.0 Uiso 0.00032 4
H H11A 0.21963 0.24032 -0.33215 1.0 Uiso 0.00032 4
C C12 0.11031 0.08951 -0.40233 1.0 Uiso 0.00032 4
H H12A 0.24184 0.04193 -0.39364 1.0 Uiso 0.00032 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
S 16.0 0.000 0.000 6.90530 1.46790 5.20340 22.2151 1.43790 0.25360 1.58630
56.1720 0.86690 International_Tables_Vol_C
O 4.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
N 8.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
C 48.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 20.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 S1 N1 99.1754(14) 1_555 1_555 n
S1 S2 C5 91.06210(30) 1_555 1_555 n
S4 S3 N2 98.645(5) 1_555 1_555 n
S3 S4 C3 91.863(6) 1_555 1_555 n
S1 N1 C6 114.428(4) 1_555 1_555 n
S3 N2 C2 116.3842(29) 1_555 1_555 n
O1 C1 C2 122.913(5) 1_555 1_555 n
O1 C1 C6 122.6887(16) 1_555 1_555 n
C2 C1 C6 114.3975(34) 1_555 1_555 n
N2 C2 C1 118.4648(30) 1_555 1_555 n
N2 C2 C3 120.0003(21) 1_555 1_555 n
C1 C2 C3 121.532(5) 1_555 1_555 n
S4 C3 C2 113.098(5) 1_555 1_555 n
S4 C3 C4 124.050(4) 1_555 1_555 n
C2 C3 C4 122.8442(18) 1_555 1_555 n
C3 C4 C5 116.7853(33) 1_555 1_555 n
C3 C4 C7 121.0598(17) 1_555 1_555 n
C5 C4 C7 122.123(5) 1_555 1_555 n
S2 C5 C4 121.6665(28) 1_555 1_555 n
S2 C5 C6 114.2889(21) 1_555 1_555 n
C4 C5 C6 124.022(5) 1_555 1_555 n
N1 C6 C1 118.605(4) 1_555 1_555 n
N1 C6 C5 121.028(5) 1_555 1_555 n
C1 C6 C5 120.3644(14) 1_555 1_555 n
C4 C7 C8 119.7768(19) 1_555 1_555 n
C4 C7 C12 120.9469(16) 1_555 1_555 n
C8 C7 C12 119.2654(23) 1_555 1_555 n
C7 C8 H8A 119.7979(23) 1_555 1_555 n
C7 C8 C9 120.4430(18) 1_555 1_555 n
H8A C8 C9 119.7591(16) 1_555 1_555 n
C8 C9 H9A 120.2822(18) 1_555 1_555 n
C8 C9 C10 119.3906(16) 1_555 1_555 n
H9A C9 C10 120.3272(23) 1_555 1_555 n
C9 C10 H10A 119.7954(15) 1_555 1_555 n
C9 C10 C11 120.4231(23) 1_555 1_555 n
H10A C10 C11 119.7813(18) 1_555 1_555 n
C10 C11 H11A 119.7289(23) 1_555 1_555 n
C10 C11 C12 120.4571(18) 1_555 1_555 n
H11A C11 C12 119.8140(16) 1_555 1_555 n
C7 C12 C11 120.0055(16) 1_555 1_555 n
C7 C12 H12A 120.0021(23) 1_555 1_555 n
C11 C12 H12A 119.9924(19) 1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.10420(10) 1_555 n
S1 N1 1.63476(15) 1_555 n
S2 S1 2.10420(10) 1_555 n
S2 C5 1.74446(16) 1_555 n
S3 S4 2.08484(13) 1_555 n
S3 N2 1.61335(7) 1_555 n
S4 S3 2.08484(13) 1_555 n
S4 C3 1.74808(8) 1_555 n
O1 C1 1.22395(5) 1_555 n
N1 S1 1.63476(15) 1_555 n
N1 C6 1.33575(6) 1_555 n
N2 S3 1.61335(7) 1_555 n
N2 C2 1.32134(12) 1_555 n
C1 O1 1.22395(5) 1_555 n
C1 C2 1.47228(6) 1_555 n
C1 C6 1.48033(14) 1_555 n
C2 N2 1.32134(12) 1_555 n
C2 C1 1.47228(6) 1_555 n
C2 C3 1.43659(6) 1_555 n
C3 S4 1.74808(8) 1_555 n
C3 C2 1.43659(6) 1_555 n
C3 C4 1.39349(13) 1_555 n
C4 C3 1.39349(13) 1_555 n
C4 C5 1.41359(6) 1_555 n
C4 C7 1.48573(6) 1_555 n
C5 S2 1.74446(16) 1_555 n
C5 C4 1.41359(6) 1_555 n
C5 C6 1.42189(6) 1_555 n
C6 N1 1.33575(6) 1_555 n
C6 C1 1.48033(14) 1_555 n
C6 C5 1.42189(6) 1_555 n
C7 C4 1.48573(6) 1_555 n
C7 C8 1.39262(4) 1_555 n
C7 C12 1.38692(4) 1_555 n
C8 C7 1.39262(4) 1_555 n
C8 H8A 0.929350(30) 1_555 n
C8 C9 1.39362(6) 1_555 n
H8A C8 0.929350(30) 1_555 n
C9 C8 1.39362(6) 1_555 n
C9 H9A 0.929770(20) 1_555 n
C9 C10 1.38761(4) 1_555 n
H9A C9 0.929770(20) 1_555 n
C10 C9 1.38761(4) 1_555 n
C10 H10A 0.92981(4) 1_555 n
C10 C11 1.367870(30) 1_555 n
H10A C10 0.92981(4) 1_555 n
C11 C10 1.367870(30) 1_555 n
C11 H11A 0.930160(30) 1_555 n
C11 C12 1.39323(6) 1_555 n
H11A C11 0.930160(30) 1_555 n
C12 C7 1.38692(4) 1_555 n
C12 C11 1.39323(6) 1_555 n
C12 H12A 0.930780(20) 1_555 n
H12A C12 0.930780(20) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
0.0 0.0 7921.63525 .
0.0 0.0 7967.53906 .
0.0 0.0 8013.38086 .
0.0 0.0 8059.16406 .
0.0 0.0 8104.89111 .
0.0 0.0 8150.55713 .
0.0 0.0 8196.16406 .
0.0 0.0 8241.71680 .
0.0 0.0 8287.20898 .
0.0 0.0 8332.64258 .
0.0 0.0 8378.02246 .
0.0 0.0 8423.34180 .
0.0 0.0 8468.60449 .
0.0 0.0 8513.81348 .
0.0 0.0 8558.96289 .
0.0 0.0 8604.05859 .
0.0 0.0 8649.09473 .
0.0 0.0 8694.07617 .
0.0 0.0 8739.00391 .
0.0 0.0 8783.87402 .
0.0 0.0 8828.68848 .
0.0 0.0 8873.45117 .
0.0 0.0 8918.15625 .
0.0 0.0 8962.80566 .
0.0 0.0 9007.40430 .
0.0 0.0 9051.94531 .
0.0 0.0 9096.43262 .
0.0 0.0 9140.86914 .
0.0 0.0 9185.24902 .
0.0 0.0 9229.57617 .
0.0 0.0 9273.85156 .
0.0 0.0 9318.07227 .
0.0 0.0 9362.24219 .
0.0 0.0 9406.35742 .
0.0 0.0 9450.41992 .
0.0 0.0 9494.43359 .
0.0 0.0 9538.39160 .
0.0 0.0 9582.29883 .
0.0 0.0 9626.15625 .
0.0 0.0 9669.95996 .
0.0 0.0 9713.71289 .
0.0 0.0 9757.41699 .
0.0 0.0 9801.06738 .
0.0 0.0 9844.66797 .
0.0 0.0 9888.22070 .
0.0 0.0 9931.72070 .
0.0 0.0 9975.17285 .
0.0 0.0 10018.57227 .
0.0 0.0 10061.92285 .
0.0 0.0 10105.22656 .
0.0 0.0 10148.47852 .
0.0 0.0 10191.68066 .
0.0 0.0 10234.83789 .
0.0 0.0 10277.94238 .
0.0 0.0 10321.00000 .
0.0 0.0 10364.01074 .
0.0 0.0 10406.97168 .
0.0 0.0 10449.88672 .
0.0 0.0 10492.75195 .
0.0 0.0 10535.56934 .
0.0 0.0 10578.34277 .
0.0 0.0 10621.06641 .
0.0 0.0 10663.74219 .
11255.0 0.0 10706.37500 .
11357.0 0.0 10748.95801 .
11343.0 0.0 10791.49414 .
11275.0 0.0 10833.98730 .
10646.0 0.0 10876.43262 .
10237.0 0.0 10918.83105 .
10068.0 0.0 10961.18750 .
9956.0 0.0 11003.49512 .
10019.0 0.0 11045.75781 .
10163.0 0.0 11087.97754 .
10285.0 0.0 11130.15039 .
10405.0 0.0 11172.27832 .
10531.0 0.0 11214.36523 .
10637.0 0.0 11256.40430 .
10702.0 0.0 11298.39941 .
10814.0 0.0 11340.35352 .
10944.0 0.0 11382.26074 .
11036.0 0.0 11424.12695 .
11127.0 0.0 11465.94727 .
11178.0 0.0 11507.72461 .
11303.0 0.0 11549.46191 .
11373.0 0.0 11591.15332 .
11423.0 0.0 11632.80176 .
11498.0 0.0 11674.41016 .
11518.0 0.0 11715.97461 .
11577.0 0.0 11757.49609 .
11646.0 0.0 11798.97754 .
11719.0 0.0 11840.41602 .
11781.0 0.0 11881.81250 .
11836.0 0.0 11923.16992 .
11914.0 0.0 11964.48340 .
11974.0 0.0 12005.75781 .
12032.0 0.0 12046.98926 .
12077.0 0.0 12088.17969 .
12140.0 0.0 12129.33301 .
12149.0 0.0 12170.44238 .
12202.0 0.0 12211.51172 .
12249.0 0.0 12252.54395 .
12317.0 0.0000812 12293.53320 12293.53320
12349.0 0.0000810 12334.48438 12334.48438
12404.0 0.0000806 12375.39453 12375.39453
12466.0 0.0000802 12416.26660 12416.26660
12535.0 0.0000798 12457.09863 12457.09863
12579.0 0.0000795 12497.89160 12497.89160
12634.0 0.0000792 12538.64648 12538.64648
12702.0 0.0000787 12579.36230 12579.36230
12733.0 0.0000785 12620.03809 12620.03809
12758.0 0.0000784 12660.67773 12660.67773
12795.0 0.0000782 12701.27832 12701.27832
12830.0 0.0000779 12741.83984 12741.83984
12869.0 0.0000777 12782.36621 12782.36621
12934.0 0.0000773 12822.85352 12822.85352
13007.0 0.0000769 12863.30176 12863.30176
13055.0 0.0000766 12903.71387 12903.71387
13098.0 0.0000763 12944.08887 12944.08887
13151.0 0.0000760 12984.42578 12984.42578
13232.0 0.0000756 13024.72656 13024.72656
13263.0 0.0000754 13064.99121 13083.19629
13318.0 0.0000751 13105.21680 13124.13281
13358.0 0.0000749 13145.40820 13165.07617
13410.0 0.0000746 13185.56348 13206.03027
13467.0 0.0000743 13225.68066 13246.99609
13496.0 0.0000741 13265.76367 13287.98145
13522.0 0.0000740 13305.81055 13328.98828
13568.0 0.0000737 13345.82031 13370.02246
13609.0 0.0000735 13385.79590 13411.09180
13659.0 0.0000732 13425.73730 13452.20215
13675.0 0.0000731 13465.64063 13493.35840
13714.0 0.0000729 13505.51172 13534.57227
13746.0 0.0000727 13545.34668 13575.85059
13799.0 0.0000725 13585.14648 13617.20410
13873.0 0.0000721 13624.91211 13658.64453
13888.0 0.0000720 13664.64453 13700.18750
13951.0 0.0000717 13704.34180 13741.84375
13984.0 0.0000715 13744.00391 13783.63184
14008.0 0.0000714 13783.63477 13825.57520
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