#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:08:27 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1200 $
#$URL: svn://crystallography.net/testcod/cif/4/10/00/4100010.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_4100010
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             2015-03-16T14:54
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-16T14:54  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                   5.71784(18)
_cell_length_b                   10.6889(6)
_cell_length_c                   14.4886(14)
_cell_measurement_temperature    293(2)
_cell_volume                     885.51(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 10.1 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/022/PhBBO_22_2015_fix.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.22925
_pd_proc_2theta_range_min        0.99925
_pd_proc_info_datetime           2015-03-16T14:54:47
_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:    32282.0     2:    19175.2     3:   -1014.12     4:   -157.901    
      5:   -149.091     6:   -16.9865    
;
_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)   =  132.367 #2(GV)   =   -7.669 #3(GW)   =    0.807
 #4(LX)   =    0.948 #5(LY)   =   37.417 #6(trns) =    0.971
 #7(asym) =   0.0174 #8(shft) =  -0.2266 #9(GP)   =    0.000
 #10(stec)=    45.09 #11(ptec)=    -0.11 #12(sfec)=     0.00
 #13(L11) =    0.018 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =   -0.003 #17(L13) =    0.011 #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        0.0029
_pd_proc_ls_prof_wR_expected     0.0055
_pd_proc_ls_prof_wR_factor       0.0041
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12976
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.700
_reflns_d_resolution_low         8.601
_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             133
_cod_data_source_file            ja5b08254_si_011.cif
_cod_data_source_block           2(R=Ph)_at_10.1GPa
_cod_original_cell_volume        885.50(7)
_cod_database_code               4100010
_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 0.05291 0.10901 -0.18036 1.0 Uiso 0.00032 4
S S2 0.04441 0.30569 -0.17583 1.0 Uiso 0.00032 4
S S3 0.06832 0.40895 0.28309 1.0 Uiso 0.00032 4
S S4 0.0634 0.52845 0.1694 1.0 Uiso 0.00032 4
O O1 0.04306 0.06245 0.12212 1.0 Uiso 0.00032 4
N N1 0.05379 0.07992 -0.0696 1.0 Uiso 0.00032 4
N N2 0.06156 0.27716 0.22891 1.0 Uiso 0.00032 4
C C1 0.04912 0.16538 0.08522 1.0 Uiso 0.00032 4
C C2 0.05778 0.28311 0.13784 1.0 Uiso 0.00032 4
C C3 0.05964 0.40256 0.09244 1.0 Uiso 0.00032 4
C C4 0.05499 0.41529 -0.00325 1.0 Uiso 0.00032 4
C C5 0.04789 0.30365 -0.05546 1.0 Uiso 0.00032 4
C C6 0.04963 0.18176 -0.01621 1.0 Uiso 0.00032 4
C C7 0.06522 0.54059 -0.04742 1.0 Uiso 0.00032 4
C C8 0.26385 0.61456 -0.03683 1.0 Uiso 0.00032 4
H H8A 0.39037 0.58456 -0.00321 1.0 Uiso 0.00032 4
C C9 0.27426 0.73328 -0.07634 1.0 Uiso 0.00032 4
H H9A 0.40794 0.782 -0.06993 1.0 Uiso 0.00032 4
C C10 0.08323 0.77812 -0.12524 1.0 Uiso 0.00032 4
H H10A 0.08815 0.85778 -0.15092 1.0 Uiso 0.00032 4
C C11 -0.11213 0.70578 -0.13606 1.0 Uiso 0.00032 4
H H11A -0.23902 0.73663 -0.16914 1.0 Uiso 0.00032 4
C C12 -0.12233 0.58631 -0.09785 1.0 Uiso 0.00032 4
H H12A -0.255 0.53717 -0.1062 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 S1 N1 99.1793(14) 1_555 . 1_555 N
S1 S2 C5 91.05640(30) 1_555 . 1_555 N
S4 S3 N2 98.641(6) 1_555 . 1_555 N
S3 S4 C3 91.864(6) 1_555 . 1_555 N
C1 O1 H12A 121.2631(26) 1_555 . 2_555 N
S1 N1 C6 114.425(4) 1_555 . 1_555 N
S3 N2 C2 116.3823(31) 1_555 . 1_555 N
O1 C1 C2 122.903(5) 1_555 . 1_555 N
O1 C1 C6 122.6998(18) 1_555 . 1_555 N
C2 C1 C6 114.396(4) 1_555 . 1_555 N
N2 C2 C1 118.4637(32) 1_555 . 1_555 N
N2 C2 C3 120.0030(23) 1_555 . 1_555 N
C1 C2 C3 121.530(5) 1_555 . 1_555 N
S4 C3 C2 113.100(6) 1_555 . 1_555 N
S4 C3 C4 124.048(4) 1_555 . 1_555 N
C2 C3 C4 122.8448(20) 1_555 . 1_555 N
C3 C4 C5 116.7836(35) 1_555 . 1_555 N
C3 C4 C7 121.0616(19) 1_555 . 1_555 N
C5 C4 C7 122.123(5) 1_555 . 1_555 N
S2 C5 C4 121.6599(30) 1_555 . 1_555 N
S2 C5 C6 114.2994(23) 1_555 . 1_555 N
C4 C5 C6 124.018(5) 1_555 . 1_555 N
N1 C6 C1 118.601(4) 1_555 . 1_555 N
N1 C6 C5 121.023(5) 1_555 . 1_555 N
C1 C6 C5 120.3727(16) 1_555 . 1_555 N
C4 C7 C8 119.7771(22) 1_555 . 1_555 N
C4 C7 C12 120.9513(17) 1_555 . 1_555 N
C8 C7 C12 119.2608(26) 1_555 . 1_555 N
C7 C8 H8A 119.7921(26) 1_555 . 1_555 N
C7 C8 C9 120.4467(21) 1_555 . 1_555 N
H8A C8 C9 119.7612(17) 1_555 . 1_555 N
C8 C9 H9A 120.2842(20) 1_555 . 1_555 N
C8 C9 C10 119.3927(17) 1_555 . 1_555 N
H9A C9 C10 120.3231(26) 1_555 . 1_555 N
C9 C10 H10A 119.8007(16) 1_555 . 1_555 N
C9 C10 C11 120.4169(26) 1_555 . 1_555 N
H10A C10 C11 119.7823(21) 1_555 . 1_555 N
C10 C11 H11A 119.7252(26) 1_555 . 1_555 N
C10 C11 C12 120.4605(21) 1_555 . 1_555 N
H11A C11 C12 119.8143(16) 1_555 . 1_555 N
C7 C12 C11 120.0071(16) 1_555 . 1_555 N
C7 C12 H12A 120.0012(26) 1_555 . 1_555 N
C11 C12 H12A 119.9918(21) 1_555 . 1_555 N
O1 H12A C12 172.04379(10) 2_455 . 1_555 N
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.10388(11) . 1_555 N
S1 N1 1.63461(16) . 1_555 N
S2 S1 2.10388(11) . 1_555 N
S2 C5 1.74424(17) . 1_555 N
S3 S4 2.08462(14) . 1_555 N
S3 N2 1.61311(8) . 1_555 N
S4 S3 2.08462(14) . 1_555 N
S4 C3 1.74771(9) . 1_555 N
O1 C1 1.22372(6) . 1_555 N
O1 H12A 1.58755(5) . 2_555 N
N1 S1 1.63461(16) . 1_555 N
N1 C6 1.33563(7) . 1_555 N
N2 S3 1.61311(8) . 1_555 N
N2 C2 1.32119(13) . 1_555 N
C1 O1 1.22372(6) . 1_555 N
C1 C2 1.47217(7) . 1_555 N
C1 C6 1.47997(14) . 1_555 N
C2 N2 1.32119(13) . 1_555 N
C2 C1 1.47217(7) . 1_555 N
C2 C3 1.43631(7) . 1_555 N
C3 S4 1.74771(9) . 1_555 N
C3 C2 1.43631(7) . 1_555 N
C3 C4 1.39333(14) . 1_555 N
C4 C3 1.39333(14) . 1_555 N
C4 C5 1.41345(7) . 1_555 N
C4 C7 1.48551(7) . 1_555 N
C5 S2 1.74424(17) . 1_555 N
C5 C4 1.41345(7) . 1_555 N
C5 C6 1.42161(7) . 1_555 N
C6 N1 1.33563(7) . 1_555 N
C6 C1 1.47997(14) . 1_555 N
C6 C5 1.42161(7) . 1_555 N
C7 C4 1.48551(7) . 1_555 N
C7 C8 1.39233(4) . 1_555 N
C7 C12 1.38661(5) . 1_555 N
C8 C7 1.39233(4) . 1_555 N
C8 H8A 0.929210(30) . 1_555 N
C8 C9 1.39340(7) . 1_555 N
H8A C8 0.929210(30) . 1_555 N
C9 C8 1.39340(7) . 1_555 N
C9 H9A 0.929550(30) . 1_555 N
C9 C10 1.38736(5) . 1_555 N
H9A C9 0.929550(30) . 1_555 N
C10 C9 1.38736(5) . 1_555 N
C10 H10A 0.92965(4) . 1_555 N
C10 C11 1.36757(4) . 1_555 N
H10A C10 0.92965(4) . 1_555 N
C11 C10 1.36757(4) . 1_555 N
C11 H11A 0.929970(30) . 1_555 N
C11 C12 1.39306(7) . 1_555 N
H11A C11 0.929970(30) . 1_555 N
C12 C7 1.38661(5) . 1_555 N
C12 C11 1.39306(7) . 1_555 N
C12 H12A 0.930580(30) . 1_555 N
H12A O1 1.58755(5) . 2_455 N
H12A C12 0.930580(30) . 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 7976.96143 .
0.0 0.0 8019.35352 .
0.0 0.0 8061.71338 .
0.0 0.0 8104.04443 .
0.0 0.0 8146.34912 .
0.0 0.0 8188.62207 .
0.0 0.0 8230.86523 .
0.0 0.0 8273.08301 .
0.0 0.0 8315.26953 .
0.0 0.0 8357.42578 .
0.0 0.0 8399.55664 .
0.0 0.0 8441.65625 .
0.0 0.0 8483.72656 .
0.0 0.0 8525.77148 .
0.0 0.0 8567.78418 .
0.0 0.0 8609.77148 .
0.0 0.0 8651.72754 .
0.0 0.0 8693.65430 .
0.0 0.0 8735.55664 .
0.0 0.0 8777.42676 .
0.0 0.0 8819.26855 .
0.0 0.0 8861.08496 .
0.0 0.0 8902.87012 .
0.0 0.0 8944.62695 .
0.0 0.0 8986.35938 .
0.0 0.0 9028.05957 .
0.0 0.0 9069.73242 .
0.0 0.0 9111.37891 .
0.0 0.0 9152.99609 .
0.0 0.0 9194.58398 .
0.0 0.0 9236.14746 .
0.0 0.0 9277.67969 .
0.0 0.0 9319.18750 .
0.0 0.0 9360.66406 .
0.0 0.0 9402.11328 .
0.0 0.0 9443.53711 .
0.0 0.0 9484.93066 .
0.0 0.0 9526.29688 .
0.0 0.0 9567.63867 .
0.0 0.0 9608.94922 .
0.0 0.0 9650.23242 .
0.0 0.0 9691.49121 .
0.0 0.0 9732.71973 .
0.0 0.0 9773.92090 .
0.0 0.0 9815.09766 .
0.0 0.0 9856.24512 .
0.0 0.0 9897.36719 .
0.0 0.0 9938.45898 .
0.0 0.0 9979.52441 .
0.0 0.0 10020.56543 .
0.0 0.0 10061.57617 .
0.0 0.0 10102.56055 .
0.0 0.0 10143.52051 .
0.0 0.0 10184.45117 .
0.0 0.0 10225.35449 .
0.0 0.0 10266.23340 .
0.0 0.0 10307.08398 .
0.0 0.0 10347.91016 .
0.0 0.0 10388.70605 .
0.0 0.0 10429.47656 .
0.0 0.0 10470.22266 .
0.0 0.0 10510.93945 .
0.0 0.0 10551.63086 .
11044.0 0.0 10592.29688 .
11164.0 0.0 10632.93457 .
11163.0 0.0 10673.54688 .
11026.0 0.0 10714.13477 .
10446.0 0.0 10754.69336 .
10086.0 0.0 10795.22656 .
9940.0 0.0 10835.73535 .
9838.0 0.0 10876.21680 .
9874.0 0.0 10916.67090 .
10014.0 0.0 10957.10254 .
10158.0 0.0 10997.50488 .
10284.0 0.0 11037.88184 .
10410.0 0.0 11078.23535 .
10496.0 0.0 11118.56055 .
10548.0 0.0 11158.86035 .
10642.0 0.0 11199.13672 .
10725.0 0.0 11239.38477 .
10826.0 0.0 11279.61035 .
10924.0 0.0 11319.80664 .
11020.0 0.0 11359.97852 .
11127.0 0.0 11400.12695 .
11193.0 0.0 11440.24805 .
11276.0 0.0 11480.34375 .
11359.0 0.0 11520.41602 .
11402.0 0.0 11560.46094 .
11488.0 0.0 11600.48047 .
11548.0 0.0 11640.47754 .
11611.0 0.0 11680.44727 .
11654.0 0.0 11720.39160 .
11689.0 0.0 11760.31348 .
11736.0 0.0 11800.20703 .
11812.0 0.0 11840.07910 .
11874.0 0.0 11879.92383 .
11939.0 0.0 11919.74414 .
11963.0 0.0 11959.54102 .
12008.0 0.0 11999.31152 .
12075.0 0.0 12039.05762 .
12087.0 0.0 12078.78125 .
12143.0 0.0000824 12118.47754 12118.47754
12166.0 0.0000822 12158.15039 12158.15039
12217.0 0.0000819 12197.79785 12197.79785
12288.0 0.0000814 12237.42188 12237.42188
12324.0 0.0000811 12277.02246 12277.02246
12410.0 0.0000806 12316.59668 12316.59668
12445.0 0.0000804 12356.14746 12356.14746
12481.0 0.0000801 12395.67480 12395.67480
12513.0 0.0000799 12435.17676 12435.17676
12568.0 0.0000796 12474.65527 12474.65527
12647.0 0.0000791 12514.11035 12514.11035
12723.0 0.0000786 12553.54004 12553.54004
12731.0 0.0000785 12592.94824 12592.94824
12792.0 0.0000782 12632.33105 12632.33105
12847.0 0.0000778 12671.68848 12671.68848
12880.0 0.0000776 12711.02344 12711.02344
12945.0 0.0000772 12750.33496 12750.33496
12974.0 0.0000771 12789.62109 12789.62109
12992.0 0.0000770 12828.88477 12828.88477
13037.0 0.0000767 12868.12598 12868.12598
13101.0 0.0000763 12907.34082 12907.34082
13153.0 0.0000760 12946.53418 12962.99512
13196.0 0.0000758 12985.70410 13002.80469
13232.0 0.0000756 13024.84863 13042.62695
13239.0 0.0000755 13063.97168 13082.46875
13293.0 0.0000752 13103.07129 13122.33203
13344.0 0.0000749 13142.14648 13162.21875
13392.0 0.0000747 13181.19922 13202.13574
13450.0 0.0000743 13220.22949 13242.08691
13440.0 0.0000744 13259.23535 13282.07617
13487.0 0.0000741 13298.21875 13322.11035
13548.0 0.0000738 13337.17969 13362.19629
13585.0 0.0000736 13376.11621 13402.33984
13613.0 0.0000735 13415.03027 13442.54980
13644.0 0.0000733 13453.92285 13482.83691
13723.0 0.0000729 13492.79199 13523.20898
13782.0 0.0000726 13531.63672 13563.67676
13815.0 0.0000724 13570.46191 13604.25879
13861.0 0.0000721 13609.26074 13644.96191
13885.0 0.0000720 13648.03906 13685.81152
13906.0 0.0000719 13686.79492 13726.82324
13937.0 0.0000718 13725.52637 13768.01855
13998.0 0.0000714 13764.23730 13809.42773
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