#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:08:09 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1197 $
#$URL: svn://crystallography.net/testcod/cif/4/10/00/4100007.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_4100007
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             2015-03-12T11:38
_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_original_cell_volume        1129.72(10)
_cod_database_code               4100007
_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
C C1 0.5282 0.32441 -0.07228 1.0 Uiso 0.00032 4
C C2 0.54062 0.21197 -0.12482 1.0 Uiso 0.00032 4
C C3 0.55161 0.09494 -0.08307 1.0 Uiso 0.00032 4
C C4 0.55271 0.07979 0.00879 1.0 Uiso 0.00032 4
C C5 0.54208 0.18637 0.06083 1.0 Uiso 0.00032 4
C C6 0.53454 0.30565 0.02501 1.0 Uiso 0.00032 4
C C7 0.5717 -0.04272 0.04919 1.0 Uiso 0.00032 4
C C8 0.75811 -0.1106 0.03618 1.0 Uiso 0.00032 4
C C9 0.77663 -0.2266 0.07221 1.0 Uiso 0.00032 4
C C10 0.60611 -0.27482 0.12011 1.0 Uiso 0.00032 4
C C11 0.42281 -0.20847 0.13329 1.0 Uiso 0.00032 4
C C12 0.40451 -0.09178 0.09852 1.0 Uiso 0.00032 4
H H8A 0.87097 -0.07833 0.00328 1.0 Uiso 0.00032 4
H H9A 0.90206 -0.27127 0.06416 1.0 Uiso 0.00032 4
H H10A 0.6166 -0.35267 0.1435 1.0 Uiso 0.00032 4
H H11A 0.30963 -0.24156 0.16566 1.0 Uiso 0.00032 4
H H12A 0.28008 -0.04674 0.10843 1.0 Uiso 0.00032 4
N N1 0.5349 0.4029 0.07795 1.0 Uiso 0.00032 4
N N2 0.53934 0.2204 -0.21233 1.0 Uiso 0.00032 4
O O1 0.51473 0.42511 -0.10607 1.0 Uiso 0.00032 4
S S1 0.54117 0.37154 0.184 1.0 Uiso 0.00032 4
S S2 0.54481 0.1809 0.17658 1.0 Uiso 0.00032 4
S S3 0.55076 0.09434 -0.26658 1.0 Uiso 0.00032 4
S S4 0.55883 -0.02481 -0.15912 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
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
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
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
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
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
C2 C1 C6 114.362(4) 1_555 . 1_555 N
C2 C1 O1 122.961(5) 1_555 . 1_555 N
C6 C1 O1 122.6766(16) 1_555 . 1_555 N
C1 C2 C3 121.578(5) 1_555 . 1_555 N
C1 C2 N2 118.4343(34) 1_555 . 1_555 N
C3 C2 N2 119.9846(21) 1_555 . 1_555 N
C2 C3 C4 122.8294(18) 1_555 . 1_555 N
C2 C3 S4 113.148(6) 1_555 . 1_555 N
C4 C3 S4 124.015(4) 1_555 . 1_555 N
C3 C4 C5 116.752(4) 1_555 . 1_555 N
C3 C4 C7 121.0420(17) 1_555 . 1_555 N
C5 C4 C7 122.174(5) 1_555 . 1_555 N
C4 C5 C6 124.064(5) 1_555 . 1_555 N
C4 C5 S2 121.6334(32) 1_555 . 1_555 N
C6 C5 S2 114.2796(21) 1_555 . 1_555 N
C1 C6 C5 120.3598(14) 1_555 . 1_555 N
C1 C6 N1 118.571(4) 1_555 . 1_555 N
C5 C6 N1 121.067(5) 1_555 . 1_555 N
C4 C7 C8 119.7965(22) 1_555 . 1_555 N
C4 C7 C12 120.9438(21) 1_555 . 1_555 N
C8 C7 C12 119.2489(31) 1_555 . 1_555 N
C7 C8 C9 120.4615(21) 1_555 . 1_555 N
C7 C8 H8A 119.7810(31) 1_555 . 1_555 N
C9 C8 H8A 119.7575(21) 1_555 . 1_555 N
C8 C9 C10 119.3879(21) 1_555 . 1_555 N
C8 C9 H9A 120.2962(20) 1_555 . 1_555 N
C10 C9 H9A 120.3160(31) 1_555 . 1_555 N
C9 C10 C11 120.4082(31) 1_555 . 1_555 N
C9 C10 H10A 119.7924(20) 1_555 . 1_555 N
C11 C10 H10A 119.7993(21) 1_555 . 1_555 N
C10 C11 C12 120.4730(21) 1_555 . 1_555 N
C10 C11 H11A 119.7123(31) 1_555 . 1_555 N
C12 C11 H11A 119.8147(20) 1_555 . 1_555 N
C7 C12 C11 120.0051(20) 1_555 . 1_555 N
C7 C12 H12A 119.9899(31) 1_555 . 1_555 N
C11 C12 H12A 120.0050(21) 1_555 . 1_555 N
C6 N1 S1 114.392(4) 1_555 . 1_555 N
C2 N2 S3 116.3535(33) 1_555 . 1_555 N
N1 S1 S2 99.1919(17) 1_555 . 1_555 N
C5 S2 S1 91.0529(6) 1_555 . 1_555 N
N2 S3 S4 98.699(6) 1_555 . 1_555 N
C3 S4 S3 91.806(6) 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
C1 C2 1.51801(7) . 1_555 N
C1 C6 1.52519(15) . 1_555 N
C1 O1 1.26192(6) . 1_555 N
C2 C1 1.51801(7) . 1_555 N
C2 C3 1.48124(7) . 1_555 N
C2 N2 1.36131(14) . 1_555 N
C3 C2 1.48124(7) . 1_555 N
C3 C4 1.43579(14) . 1_555 N
C3 S4 1.80205(10) . 1_555 N
C4 C3 1.43579(14) . 1_555 N
C4 C5 1.45748(7) . 1_555 N
C4 C7 1.53193(7) . 1_555 N
C5 C4 1.45748(7) . 1_555 N
C5 C6 1.46608(7) . 1_555 N
C5 S2 1.79728(18) . 1_555 N
C6 C1 1.52519(15) . 1_555 N
C6 C5 1.46608(7) . 1_555 N
C6 N1 1.37720(7) . 1_555 N
C7 C4 1.53193(7) . 1_555 N
C7 C8 1.43585(6) . 1_555 N
C7 C12 1.42958(6) . 1_555 N
C8 C7 1.43585(6) . 1_555 N
C8 C9 1.43703(7) . 1_555 N
C8 H8A 0.95799(4) . 1_555 N
C9 C8 1.43703(7) . 1_555 N
C9 C10 1.43032(6) . 1_555 N
C9 H9A 0.95857(4) . 1_555 N
C10 C9 1.43032(6) . 1_555 N
C10 C11 1.41033(5) . 1_555 N
C10 H10A 0.95877(5) . 1_555 N
C11 C10 1.41033(5) . 1_555 N
C11 C12 1.43666(7) . 1_555 N
C11 H11A 0.95880(4) . 1_555 N
C12 C7 1.42958(6) . 1_555 N
C12 C11 1.43666(7) . 1_555 N
C12 H12A 0.95966(4) . 1_555 N
H8A C8 0.95799(4) . 1_555 N
H9A C9 0.95857(4) . 1_555 N
H10A C10 0.95877(5) . 1_555 N
H11A C11 0.95880(4) . 1_555 N
H12A C12 0.95966(4) . 1_555 N
N1 C6 1.37720(7) . 1_555 N
N1 S1 1.68424(16) . 1_555 N
N2 C2 1.36131(14) . 1_555 N
N2 S3 1.66343(8) . 1_555 N
O1 C1 1.26192(6) . 1_555 N
S1 N1 1.68424(16) . 1_555 N
S1 S2 2.17005(12) . 1_555 N
S2 C5 1.79728(18) . 1_555 N
S2 S1 2.17005(12) . 1_555 N
S3 N2 1.66343(8) . 1_555 N
S3 S4 2.14878(14) . 1_555 N
S4 C3 1.80205(10) . 1_555 N
S4 S3 2.14878(14) . 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 8492.99512 .
0.0 0.0 8531.24219 .
0.0 0.0 8569.47852 .
0.0 0.0 8607.70996 .
0.0 0.0 8645.93652 .
0.0 0.0 8684.15332 .
0.0 0.0 8722.36426 .
0.0 0.0 8760.57129 .
0.0 0.0 8798.76953 .
0.0 0.0 8836.96094 .
0.0 0.0 8875.14746 .
0.0 0.0 8913.32617 .
0.0 0.0 8951.49707 .
0.0 0.0 8989.66504 .
0.0 0.0 9027.82324 .
0.0 0.0 9065.97754 .
0.0 0.0 9104.12305 .
0.0 0.0 9142.26074 .
0.0 0.0 9180.39551 .
0.0 0.0 9218.52148 .
0.0 0.0 9256.63965 .
0.0 0.0 9294.75391 .
0.0 0.0 9332.85938 .
0.0 0.0 9370.95898 .
0.0 0.0 9409.05371 .
0.0 0.0 9447.13867 .
0.0 0.0 9485.21777 .
0.0 0.0 9523.29297 .
0.0 0.0 9561.35840 .
0.0 0.0 9599.41699 .
0.0 0.0 9637.47168 .
0.0 0.0 9675.51758 .
0.0 0.0 9713.55957 .
0.0 0.0 9751.59180 .
0.0 0.0 9789.61719 .
0.0 0.0 9827.63867 .
0.0 0.0 9865.65039 .
0.0 0.0 9903.65625 .
0.0 0.0 9941.65723 .
0.0 0.0 9979.64941 .
0.0 0.0 10017.63574 .
0.0 0.0 10055.61621 .
0.0 0.0 10093.58887 .
0.0 0.0 10131.55371 .
0.0 0.0 10169.51465 .
0.0 0.0 10207.46680 .
0.0 0.0 10245.41504 .
0.0 0.0 10283.35352 .
0.0 0.0 10321.28516 .
0.0 0.0 10359.21191 .
0.0 0.0 10397.12988 .
0.0 0.0 10435.04199 .
0.0 0.0 10472.94922 .
0.0 0.0 10510.84668 .
0.0 0.0 10548.73828 .
0.0 0.0 10586.62500 .
0.0 0.0 10624.50293 .
0.0 0.0 10662.37598 .
0.0 0.0 10700.24023 .
0.0 0.0 10738.09766 .
0.0 0.0 10775.95020 .
0.0 0.0 10813.79395 .
0.0 0.0 10851.63086 .
11157.0 0.0 10889.46387 .
11285.0 0.0 10927.28711 .
11338.0 0.0 10965.10352 .
11196.0 0.0 11002.91602 .
10607.0 0.0 11040.71875 .
10157.0 0.0 11078.51465 .
9998.0 0.0 11116.30566 .
9885.0 0.0 11154.08887 .
9958.0 0.0 11191.86426 .
10129.0 0.0 11229.63477 .
10260.0 0.0 11267.39746 .
10350.0 0.0 11305.15234 .
10493.0 0.0 11342.90234 .
10623.0 0.0 11380.64355 .
10689.0 0.0 11418.37793 .
10777.0 0.0 11456.10840 .
10858.0 0.0 11493.82910 .
10966.0 0.0 11531.54492 .
11088.0 0.0 11569.25195 .
11150.0 0.0 11606.95215 .
11224.0 0.0 11644.64844 .
11305.0 0.0 11682.33398 .
11395.0 0.0 11720.01367 .
11464.0 0.0 11757.68848 .
11507.0 0.0 11795.35449 .
11558.0 0.0 11833.01270 .
11619.0 0.0 11870.66699 .
11699.0 0.0 11908.31152 .
11753.0 0.0 11945.94922 .
11808.0 0.0 11983.58301 .
11879.0 0.0 12021.20703 .
11931.0 0.0 12058.82715 .
11968.0 0.0 12096.43652 .
12049.0 0.0 12134.04004 .
12101.0 0.0 12171.63867 .
12159.0 0.0 12209.22852 .
12202.0 0.0 12246.81055 .
12251.0 0.0 12284.38867 .
12305.0 0.0000813 12321.95703 12321.95703
12332.0 0.0000811 12359.51953 12359.51953
12396.0 0.0000807 12397.07422 12397.07422
12480.0 0.0000801 12434.62305 12434.62305
12491.0 0.0000801 12472.16406 12472.16406
12560.0 0.0000796 12509.69824 12509.69824
12572.0 0.0000795 12547.22559 12547.22559
12641.0 0.0000791 12584.74609 12584.74609
12686.0 0.0000788 12622.25879 12622.25879
12728.0 0.0000786 12659.76563 12659.76563
12786.0 0.0000782 12697.26563 12697.26563
12846.0 0.0000778 12734.75684 12734.75684
12882.0 0.0000776 12772.24414 12792.49512
12943.0 0.0000773 12809.72266 12830.75879
12967.0 0.0000771 12847.19336 12869.06152
13028.0 0.0000768 12884.65723 12907.40723
13071.0 0.0000765 12922.11523 12945.80176
13099.0 0.0000763 12959.56445 12984.24609
13174.0 0.0000759 12997.00781 13022.74902
13193.0 0.0000758 13034.44434 13061.31543
13241.0 0.0000755 13071.87305 13099.94922
13274.0 0.0000753 13109.29492 13138.65918
13305.0 0.0000752 13146.70996 13177.45313
13348.0 0.0000749 13184.11719 13216.33887
13373.0 0.0000748 13221.51855 13255.32715
13442.0 0.0000744 13258.91309 13294.42969
13492.0 0.0000741 13296.29883 13333.65527
13516.0 0.0000740 13333.67871 13373.02148
13570.0 0.0000737 13371.05078 13412.54395
13615.0 0.0000734 13408.41602 13452.23926
13662.0 0.0000732 13445.77441 13492.12988
13692.0 0.0000730 13483.12598 13532.23926
13755.0 0.0000727 13520.46875 13572.59375
13798.0 0.0000725 13557.80664 13613.22949
13827.0 0.0000723 13595.13672 13654.17871
13873.0 0.0000721 13632.45996 13695.48828
13914.0 0.0000719 13669.77441 13737.20605
13964.0 0.0000716 13707.08496 13779.39648
14004.0 0.0000714 13744.38477 13822.12598
14026.0 0.0000713 13781.67969 13865.48438
14044.0 0.0000712 13818.96680 13909.57227
14122.0 0.0000708 13856.24609 13954.51367
14184.0 0.0000705 13893.51953 14000.46191
14249.0 0.0000702 13930.78516 14047.93750
14287.0 0.0000700 13968.04297 14096.50781
14294.0 0.0000700 14005.29492 14146.79199
14364.0 0.0000696 14042.53906 14199.15430
14415.0 0.0000694 14079.77539 14254.06348
14460.0 0.0000692 14117.00586 14312.12793
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