#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:08:15 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1198 $
#$URL: svn://crystallography.net/testcod/cif/4/10/00/4100008.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_4100008
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             2015-03-12T15:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2015-03-12T15:43  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                   5.98941(15)
_cell_length_b                   10.8833(4)
_cell_length_c                   14.8019(11)
_cell_measurement_temperature    293(2)
_cell_volume                     964.86(8)
_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 5.5 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/013/PhBBO_013.2_2015_fix.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        28.2295
_pd_proc_2theta_range_min        0.9995
_pd_proc_info_datetime           2015-03-12T15:43:01
_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:    32916.5     2:    19614.5     3:   -1018.74     4:   -158.760    
      5:   -159.806     6:   -19.3923    
;
_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)   =  337.070 #2(GV)   =  -10.674 #3(GW)   =    0.789
 #4(LX)   =    1.056 #5(LY)   =   30.061 #6(trns) =   -3.244
 #7(asym) =  -0.0234 #8(shft) =   0.1811 #9(GP)   =    0.000
 #10(stec)=    34.36 #11(ptec)=     0.08 #12(sfec)=     0.00
 #13(L11) =    0.010 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #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        0.0027
_pd_proc_ls_prof_wR_expected     0.0054
_pd_proc_ls_prof_wR_factor       0.0040
_pd_proc_number_of_points        2724
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.76
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12209
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.702
_reflns_d_resolution_low         8.768
_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             144
_cod_data_source_file            ja5b08254_si_009.cif
_cod_data_source_block           2(R=Ph)_at_5.5GPa
_cod_original_cell_volume        964.85(6)
_cod_database_code               4100008
_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 0.04001 0.12227 -0.18307 1.0 Uiso 0.00032 4
S S2 0.03584 0.31544 -0.17632 1.0 Uiso 0.00032 4
S S3 0.07342 0.40686 0.27385 1.0 Uiso 0.00032 4
S S4 0.06789 0.52674 0.16401 1.0 Uiso 0.00032 4
O O1 0.03809 0.07006 0.11242 1.0 Uiso 0.00032 4
N N1 0.04336 0.0913 -0.07504 1.0 Uiso 0.00032 4
N N2 0.0629 0.27859 0.21933 1.0 Uiso 0.00032 4
C C1 0.04486 0.17195 0.07748 1.0 Uiso 0.00032 4
C C2 0.05688 0.28642 0.1303 1.0 Uiso 0.00032 4
C C3 0.05971 0.40474 0.08725 1.0 Uiso 0.00032 4
C C4 0.05286 0.41934 -0.00622 1.0 Uiso 0.00032 4
C C5 0.04247 0.31083 -0.05857 1.0 Uiso 0.00032 4
C C6 0.04285 0.19022 -0.02159 1.0 Uiso 0.00032 4
C C7 0.06385 0.54333 -0.04803 1.0 Uiso 0.00032 4
C C8 0.25512 0.61471 -0.0376 1.0 Uiso 0.00032 4
H H8A 0.37621 0.58385 -0.00555 1.0 Uiso 0.00032 4
C C9 0.26626 0.73214 -0.07493 1.0 Uiso 0.00032 4
H H9A 0.39496 0.77916 -0.06863 1.0 Uiso 0.00032 4
C C10 0.08347 0.77825 -0.1215 1.0 Uiso 0.00032 4
H H10A 0.089 0.85704 -0.14574 1.0 Uiso 0.00032 4
C C11 -0.10466 0.70845 -0.13216 1.0 Uiso 0.00032 4
H H11A -0.22607 0.74014 -0.16367 1.0 Uiso 0.00032 4
C C12 -0.11564 0.59032 -0.09611 1.0 Uiso 0.00032 4
H H12A -0.24343 0.54292 -0.10432 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 99.1890(12) 1_555 . 1_555 N
S1 S2 C5 91.0562(4) 1_555 . 1_555 N
S4 S3 N2 98.671(4) 1_555 . 1_555 N
S3 S4 C3 91.833(5) 1_555 . 1_555 N
S1 N1 C6 114.4050(33) 1_555 . 1_555 N
S3 N2 C2 116.3674(24) 1_555 . 1_555 N
O1 C1 C2 122.931(4) 1_555 . 1_555 N
O1 C1 C6 122.6859(12) 1_555 . 1_555 N
C2 C1 C6 114.3825(28) 1_555 . 1_555 N
N2 C2 C1 118.4497(25) 1_555 . 1_555 N
N2 C2 C3 119.9923(16) 1_555 . 1_555 N
C1 C2 C3 121.555(4) 1_555 . 1_555 N
S4 C3 C2 113.127(4) 1_555 . 1_555 N
S4 C3 C4 124.0278(29) 1_555 . 1_555 N
C2 C3 C4 122.8377(14) 1_555 . 1_555 N
C3 C4 C5 116.7620(27) 1_555 . 1_555 N
C3 C4 C7 121.0523(13) 1_555 . 1_555 N
C5 C4 C7 122.154(4) 1_555 . 1_555 N
S2 C5 C4 121.6462(23) 1_555 . 1_555 N
S2 C5 C6 114.2808(16) 1_555 . 1_555 N
C4 C5 C6 124.050(4) 1_555 . 1_555 N
N1 C6 C1 118.5875(29) 1_555 . 1_555 N
N1 C6 C5 121.052(4) 1_555 . 1_555 N
C1 C6 C5 120.3579(11) 1_555 . 1_555 N
C4 C7 C8 119.7874(15) 1_555 . 1_555 N
C4 C7 C12 120.9426(13) 1_555 . 1_555 N
C8 C7 C12 119.2593(19) 1_555 . 1_555 N
C7 C8 H8A 119.7931(19) 1_555 . 1_555 N
C7 C8 C9 120.4528(15) 1_555 . 1_555 N
H8A C8 C9 119.7541(12) 1_555 . 1_555 N
C8 C9 H9A 120.2953(14) 1_555 . 1_555 N
C8 C9 C10 119.3870(12) 1_555 . 1_555 N
H9A C9 C10 120.3177(19) 1_555 . 1_555 N
C9 C10 H10A 119.7970(12) 1_555 . 1_555 N
C9 C10 C11 120.4175(19) 1_555 . 1_555 N
H10A C10 C11 119.7854(15) 1_555 . 1_555 N
C10 C11 H11A 119.7236(19) 1_555 . 1_555 N
C10 C11 C12 120.4633(15) 1_555 . 1_555 N
H11A C11 C12 119.8130(12) 1_555 . 1_555 N
C7 C12 C11 120.0047(12) 1_555 . 1_555 N
C7 C12 H12A 119.9932(19) 1_555 . 1_555 N
C11 C12 H12A 120.0021(15) 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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 S2 2.10485(8) . 1_555 N
S1 N1 1.63431(12) . 1_555 N
S2 S1 2.10485(8) . 1_555 N
S2 C5 1.74410(13) . 1_555 N
S3 S4 2.08487(10) . 1_555 N
S3 N2 1.61370(6) . 1_555 N
S4 S3 2.08487(10) . 1_555 N
S4 C3 1.74822(7) . 1_555 N
O1 C1 1.22424(4) . 1_555 N
N1 S1 1.63431(12) . 1_555 N
N1 C6 1.33602(5) . 1_555 N
N2 S3 1.61370(6) . 1_555 N
N2 C2 1.32106(10) . 1_555 N
C1 O1 1.22424(4) . 1_555 N
C1 C2 1.47258(5) . 1_555 N
C1 C6 1.47989(11) . 1_555 N
C2 N2 1.32106(10) . 1_555 N
C2 C1 1.47258(5) . 1_555 N
C2 C3 1.43685(5) . 1_555 N
C3 S4 1.74822(7) . 1_555 N
C3 C2 1.43685(5) . 1_555 N
C3 C4 1.39323(10) . 1_555 N
C4 C3 1.39323(10) . 1_555 N
C4 C5 1.41384(5) . 1_555 N
C4 C7 1.48602(5) . 1_555 N
C5 S2 1.74410(13) . 1_555 N
C5 C4 1.41384(5) . 1_555 N
C5 C6 1.42219(5) . 1_555 N
C6 N1 1.33602(5) . 1_555 N
C6 C1 1.47989(11) . 1_555 N
C6 C5 1.42219(5) . 1_555 N
C7 C4 1.48602(5) . 1_555 N
C7 C8 1.392740(30) . 1_555 N
C7 C12 1.386980(30) . 1_555 N
C8 C7 1.392740(30) . 1_555 N
C8 H8A 0.929440(20) . 1_555 N
C8 C9 1.39396(5) . 1_555 N
H8A C8 0.929440(20) . 1_555 N
C9 C8 1.39396(5) . 1_555 N
C9 H9A 0.929920(20) . 1_555 N
C9 C10 1.387660(30) . 1_555 N
H9A C9 0.929920(20) . 1_555 N
C10 C9 1.387660(30) . 1_555 N
C10 H10A 0.930120(30) . 1_555 N
C10 C11 1.368070(30) . 1_555 N
H10A C10 0.930120(30) . 1_555 N
C11 C10 1.368070(30) . 1_555 N
C11 H11A 0.930200(20) . 1_555 N
C11 C12 1.39354(5) . 1_555 N
H11A C11 0.930200(20) . 1_555 N
C12 C7 1.386980(30) . 1_555 N
C12 C11 1.39354(5) . 1_555 N
C12 H12A 0.930970(20) . 1_555 N
H12A C12 0.930970(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 8060.20313 .
0.0 0.0 8103.63379 .
0.0 0.0 8147.03174 .
0.0 0.0 8190.39941 .
0.0 0.0 8233.74023 .
0.0 0.0 8277.04785 .
0.0 0.0 8320.32520 .
0.0 0.0 8363.57520 .
0.0 0.0 8406.79395 .
0.0 0.0 8449.98145 .
0.0 0.0 8493.14258 .
0.0 0.0 8536.27051 .
0.0 0.0 8579.36914 .
0.0 0.0 8622.44141 .
0.0 0.0 8665.48047 .
0.0 0.0 8708.49316 .
0.0 0.0 8751.47266 .
0.0 0.0 8794.42383 .
0.0 0.0 8837.34766 .
0.0 0.0 8880.23926 .
0.0 0.0 8923.10156 .
0.0 0.0 8965.93750 .
0.0 0.0 9008.74121 .
0.0 0.0 9051.51563 .
0.0 0.0 9094.26367 .
0.0 0.0 9136.98047 .
0.0 0.0 9179.66699 .
0.0 0.0 9222.32813 .
0.0 0.0 9264.95703 .
0.0 0.0 9307.55664 .
0.0 0.0 9350.13086 .
0.0 0.0 9392.67285 .
0.0 0.0 9435.18848 .
0.0 0.0 9477.67285 .
0.0 0.0 9520.12891 .
0.0 0.0 9562.55859 .
0.0 0.0 9604.95703 .
0.0 0.0 9647.32617 .
0.0 0.0 9689.66992 .
0.0 0.0 9731.98242 .
0.0 0.0 9774.26660 .
0.0 0.0 9816.52441 .
0.0 0.0 9858.75195 .
0.0 0.0 9900.95117 .
0.0 0.0 9943.12402 .
0.0 0.0 9985.26660 .
0.0 0.0 10027.38281 .
0.0 0.0 10069.46875 .
0.0 0.0 10111.52637 .
0.0 0.0 10153.55859 .
0.0 0.0 10195.56055 .
0.0 0.0 10237.53418 .
0.0 0.0 10279.48242 .
0.0 0.0 10321.40039 .
0.0 0.0 10363.29004 .
0.0 0.0 10405.15430 .
0.0 0.0 10446.98926 .
0.0 0.0 10488.79785 .
0.0 0.0 10530.57715 .
0.0 0.0 10572.32813 .
0.0 0.0 10614.05469 .
0.0 0.0 10655.75098 .
0.0 0.0 10697.41992 .
11291.0 0.0 10739.06348 .
11462.0 0.0 10780.67773 .
11485.0 0.0 10822.26465 .
11310.0 0.0 10863.82617 .
10709.0 0.0 10905.35840 .
10242.0 0.0 10946.86328 .
10102.0 0.0 10988.34277 .
9986.0 0.0 11029.79395 .
10038.0 0.0 11071.21777 .
10191.0 0.0 11112.61621 .
10319.0 0.0 11153.98633 .
10446.0 0.0 11195.32813 .
10601.0 0.0 11236.64648 .
10706.0 0.0 11277.93555 .
10752.0 0.0 11319.19824 .
10855.0 0.0 11360.43555 .
10949.0 0.0 11401.64453 .
11040.0 0.0 11442.82910 .
11139.0 0.0 11483.98535 .
11206.0 0.0 11525.11426 .
11343.0 0.0 11566.21875 .
11397.0 0.0 11607.29492 .
11454.0 0.0 11648.34473 .
11508.0 0.0 11689.37109 .
11549.0 0.0 11730.36816 .
11626.0 0.0 11771.33887 .
11710.0 0.0 11812.28613 .
11779.0 0.0 11853.20410 .
11824.0 0.0 11894.09668 .
11856.0 0.0 11934.96582 .
11953.0 0.0 11975.80566 .
11993.0 0.0 12016.62305 .
12024.0 0.0 12057.41113 .
12067.0 0.0 12098.17383 .
12144.0 0.0 12138.91309 .
12214.0 0.0 12179.62500 .
12257.0 0.0 12220.30957 .
12318.0 0.0 12260.97266 .
12380.0 0.0000808 12301.60645 12301.60645
12411.0 0.0000806 12342.21582 12342.21582
12458.0 0.0000803 12382.79883 12382.79883
12517.0 0.0000799 12423.35840 12423.35840
12545.0 0.0000797 12463.89160 12463.89160
12598.0 0.0000794 12504.39844 12504.39844
12642.0 0.0000791 12544.88086 12544.88086
12682.0 0.0000789 12585.33887 12585.33887
12730.0 0.0000786 12625.76953 12625.76953
12754.0 0.0000784 12666.17676 12666.17676
12813.0 0.0000780 12706.55859 12706.55859
12884.0 0.0000776 12746.91406 12746.91406
12939.0 0.0000773 12787.24805 12787.24805
13007.0 0.0000769 12827.55469 12827.55469
13085.0 0.0000764 12867.83496 12867.83496
13121.0 0.0000762 12908.09277 12908.09277
13170.0 0.0000759 12948.32520 12967.33887
13218.0 0.0000757 12988.53125 13008.28613
13239.0 0.0000755 13028.71387 13049.25488
13281.0 0.0000753 13068.87207 13090.24609
13335.0 0.0000750 13109.00488 13131.26465
13408.0 0.0000746 13149.11328 13172.31445
13415.0 0.0000745 13189.19824 13213.40137
13473.0 0.0000742 13229.25684 13254.52930
13516.0 0.0000740 13269.29297 13295.70703
13565.0 0.0000737 13309.30371 13336.93750
13612.0 0.0000735 13349.28906 13378.22949
13639.0 0.0000733 13389.25195 13419.59375
13692.0 0.0000730 13429.19043 13461.03809
13722.0 0.0000729 13469.10352 13502.57227
13778.0 0.0000726 13508.99414 13544.21094
13805.0 0.0000724 13548.86035 13585.96484
13841.0 0.0000722 13588.70117 13627.84961
13870.0 0.0000721 13628.51953 13669.88574
13886.0 0.0000720 13668.31348 13712.09082
13932.0 0.0000718 13708.08398 13754.48926
14001.0 0.0000714 13747.82910 13797.10645
14034.0 0.0000713 13787.55371 13839.97754
14090.0 0.0000710 13827.25098 13883.13281
14157.0 0.0000706 13866.92676 13926.61914
14176.0 0.0000705 13906.57910 13970.48535
14228.0 0.0000703 13946.20605 14014.78809
14290.0 0.0000700 13985.81055 14059.60059
14328.0 0.0000698 14025.39160 14105.00488
14357.0 0.0000697 14064.94824 14151.10059
14394.0 0.0000695 14104.48340 14198.01367
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