#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506831.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_4506831
loop_
_publ_author_name
'Lekin, Kristina'
'Leitch, Alicea A.'
'Tse, John S.'
'Bao, Xuezhao'
'Secco, Richard A.'
'Desgreniers, Serge'
'Ohishi, Yasuo'
'Oakley, Richard T.'
_publ_section_title
;
 A Pressure Induced Structural Dichotomy in Isostructural
 Bis-1,2,3-thiaselenazolyl Radical Dimers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4676
_journal_paper_doi               10.1021/cg3009255
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C6 H3 F N3 S2 Se2'
_chemical_formula_sum            'C6 H3 F N3 S2 Se2'
_chemical_formula_weight         358.15
_chemical_name_common            FBPTSMe
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 82.973(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.82021(12)
_cell_length_b                   13.82056(34)
_cell_length_c                   15.0366(14)
_cell_measurement_temperature    293(2)
_cell_volume                     787.93(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.51446
_diffrn_source                   synchrotron
_diffrn_source_type              'SPring-8 BL10XU'
_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.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.019
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        25.61
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        2462
_pd_phase_name
'from C:/gsas/MyWork/FBPTSME_004/rto_fbptsme_004_isociffed.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        25.61003
_pd_proc_2theta_range_min        1.00003
_pd_proc_info_datetime           2011-12-07T11:22:20
_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:    15734.3     2:    9368.92     3:   -85.9577     4:   -99.0625    
      5:   -119.662     6:   -97.4899     7:   -13.4385     8:  -0.899287    
;
_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.
 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        0.0100
_pd_proc_ls_prof_wR_expected     0.0076
_pd_proc_ls_prof_wR_factor       0.0142
_pd_proc_number_of_points        2462
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.88
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.10865
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.771
_reflns_d_resolution_low         7.462
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -7
_reflns_number_total             144
_cod_data_source_file            cg3009255_si_003.cif
_cod_data_source_block           FBPTSMe_4.38GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (20
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (29 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        787.93(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506831
#BEGIN Tags that were not found in dictionaries:
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+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
Se Se1 -0.42157 -0.02439 0.38818 1.0 Uiso 0.025 4
Se Se2 0.56809 0.46221 0.42487 1.0 Uiso 0.025 4
S S1 -0.11544 0.03682 0.26527 1.0 Uiso 0.025 4
S S2 0.6766 0.35743 0.26387 1.0 Uiso 0.025 4
N N1 -0.30497 0.07656 0.4567 1.0 Uiso 0.025 4
N N2 -0.0057 0.2232 0.46003 1.0 Uiso 0.025 4
N N3 0.28493 0.36771 0.47121 1.0 Uiso 0.025 4
C C1 0.02292 0.13658 0.3204 1.0 Uiso 0.025 4
C C2 -0.10514 0.14301 0.41474 1.0 Uiso 0.025 4
C C3 0.22261 0.29591 0.41986 1.0 Uiso 0.025 4
C C4 0.36007 0.28311 0.32512 1.0 Uiso 0.025 4
C C5 0.24153 0.20526 0.27865 1.0 Uiso 0.025 4
C C6 -0.14291 0.23559 0.55495 1.0 Uiso 0.025 4
H H6A -0.04719 0.29358 0.57744 1.0 Uiso 0.025 4
H H6B -0.07616 0.18107 0.58861 1.0 Uiso 0.025 4
H H6C -0.39538 0.24027 0.56084 1.0 Uiso 0.025 4
F F1 0.34536 0.19719 0.18998 1.0 Uiso 0.025 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
Se 8.0 0.000 0.000 17.0006 2.40980 5.81960 0.27260 3.97310 15.2372 4.35430
43.8163 2.84090 International_Tables_Vol_C
S 8.0 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
N 12.0 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 24.0 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 12.0 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
F 4.0 0.000 0.000 3.53920 10.2825 2.64120 4.29440 1.51700 0.26150 1.02430
26.1476 0.27760 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
S1 Se1 N1 92.205 1_555 1_555 n
Se2 Se2 N3 84.437 -1_666 1_555 n
Se1 S1 C1 93.751 1_555 1_555 n
Se1 N1 C2 115.730 1_555 1_555 n
C2 N2 C3 123.525 1_555 1_555 n
C2 N2 C6 119.1188 1_555 1_555 n
C3 N2 C6 117.3549 1_555 1_555 n
Se2 N3 C3 118.337 1_555 1_555 n
S1 C1 C2 115.7196 1_555 1_555 n
S1 C1 C5 122.746 1_555 1_555 n
C2 C1 C5 121.5325 1_555 1_555 n
N1 C2 N2 120.449 1_555 1_555 n
N1 C2 C1 122.5723 1_555 1_555 n
N2 C2 C1 116.9780 1_555 1_555 n
N2 C3 N3 115.923 1_555 1_555 n
N2 C3 C4 117.193 1_555 1_555 n
N3 C3 C4 126.8806 1_555 1_555 n
S2 C4 C3 125.411 1_555 1_555 n
S2 C4 C5 115.763 1_555 1_555 n
C3 C4 C5 118.8087 1_555 1_555 n
C1 C5 C4 121.739 1_555 1_555 n
C1 C5 F1 119.114 1_555 1_555 n
C4 C5 F1 119.1477 1_555 1_555 n
N2 C6 H6C 109.424 1_555 1_555 n
N2 C6 H6A 109.4942 1_555 1_555 n
N2 C6 H6B 109.555 1_555 1_555 n
H6C C6 H6A 109.4600 1_555 1_555 n
H6C C6 H6B 109.4598 1_555 1_555 n
H6A C6 H6B 109.434 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
Se1 S1 2.22939 1_555 n
Se1 N1 1.82175 1_555 n
Se2 S2 2.80786 1_555 n
Se2 N3 1.78241 1_555 n
S1 C1 1.72473 1_555 n
S2 C4 1.75868 1_555 n
N1 C2 1.30630 1_555 n
N2 C2 1.37827 1_555 n
N2 C3 1.41650 1_555 n
N2 C6 1.46906 1_555 n
N3 C3 1.29712 1_555 n
C1 C2 1.44559 1_555 n
C1 C5 1.36538 1_555 n
C3 Se2 2.65600 1_555 n
C3 C4 1.46745 1_555 n
C4 C5 1.38866 1_555 n
C5 F1 1.34835 1_555 n
C6 H6C 0.959880 1_555 n
C6 H6A 0.959510 1_555 n
C6 H6B 0.959440 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1119.0 0.0 3871.09399 .
1122.0 0.0 3876.00024 .
1132.0 0.0 3880.95923 .
1136.0 0.0 3885.97266 .
1141.0 0.0 3891.03955 .
1134.0 0.0 3896.15942 .
1140.0 0.0 3901.33228 .
1145.0 0.0 3906.55811 .
1142.0 0.0 3911.83643 .
1152.0 0.0 3917.16772 .
1156.0 0.0 3922.55054 .
1151.0 0.0 3927.98633 .
1154.0 0.0 3933.47290 .
1151.0 0.0 3939.01245 .
1152.0 0.0 3944.60278 .
1158.0 0.0 3950.24414 .
1164.0 0.0 3955.93701 .
1167.0 0.0 3961.68115 .
1179.0 0.0 3967.47559 .
1185.0 0.0 3973.32104 .
1188.0 0.0 3979.21631 .
1187.0 0.0 3985.16260 .
1193.0 0.0 3991.15894 .
1197.0 0.0 3997.20435 .
1199.0 0.0 4003.29956 .
1202.0 0.0 4009.44458 .
1204.0 0.0 4015.63818 .
1207.0 0.0 4021.88159 .
1213.0 0.0 4028.17358 .
1211.0 0.0 4034.51440 .
1213.0 0.0 4040.90332 .
1220.0 0.0 4047.34204 .
1227.0 0.0 4053.82715 .
1233.0 0.0 4060.36084 .
1226.0 0.0 4066.94312 .
1234.0 0.0 4073.57251 .
1239.0 0.0 4080.24854 .
1244.0 0.0 4086.97290 .
1253.0 0.0 4093.74438 .
1256.0 0.0 4100.56250 .
1257.0 0.0 4107.42676 .
1264.0 0.0 4114.33887 .
1265.0 0.0 4121.29639 .
1263.0 0.0 4128.29980 .
1275.0 0.0 4135.34912 .
1277.0 0.0 4142.44531 .
1284.0 0.0 4149.58691 .
1288.0 0.0 4156.77344 .
1284.0 0.0 4164.00586 .
1296.0 0.0 4171.28271 .
1300.0 0.0 4178.60547 .
1298.0 0.0 4185.97266 .
1301.0 0.0 4193.38379 .
1313.0 0.0 4200.83984 .
1323.0 0.0 4208.33984 .
1327.0 0.0 4215.88428 .
1335.0 0.0 4223.47266 .
1351.0 0.0 4231.10596 .
1353.0 0.0 4238.78125 .
1350.0 0.0 4246.50000 .
1347.0 0.0 4254.26221 .
1355.0 0.0 4262.06689 .
1365.0 0.0 4269.91504 .
1373.0 0.0 4277.80518 .
1381.0 0.0 4285.73877 .
1392.0 0.0 4293.71436 .
1397.0 0.0 4301.73145 .
1398.0 0.0 4309.79150 .
1397.0 0.0 4317.89307 .
1404.0 0.0 4326.03613 .
1416.0 0.0 4334.22070 .
1422.0 0.0 4342.44629 .
1432.0 0.0 4350.71338 .
1437.0 0.0 4359.02148 .
1434.0 0.0 4367.37012 .
1430.0 0.0 4375.75928 .
1444.0 0.0 4384.18994 .
1454.0 0.0 4392.66016 .
1458.0 0.0 4401.17041 .
1465.0 0.0 4409.72070 .
1479.0 0.0 4418.31152 .
1488.0 0.0 4426.94043 .
1497.0 0.0 4435.60986 .
1500.0 0.0 4444.31787 .
1496.0 0.0 4453.06543 .
1503.0 0.0 4461.85254 .
1513.0 0.0 4470.67822 .
1528.0 0.0 4479.54199 .
1536.0 0.0 4488.44482 .
1542.0 0.0 4497.38574 .
1557.0 0.0 4506.36523 .
1558.0 0.0 4515.38232 .
1557.0 0.0 4524.43701 .
1563.0 0.0 4533.52979 .
1572.0 0.0 4542.65967 .
1574.0 0.0 4551.82764 .
1584.0 0.0 4561.03174 .
1590.0 0.0 4570.27393 .
1600.0 0.0 4579.55225 .
1612.0 0.0 4588.86768 .
1623.0 0.0 4598.21924 .
1629.0 0.0 4607.60840 .
1635.0 0.0 4617.03223 .
1641.0 0.0 4626.49219 .
1654.0 0.0 4635.98926 .
1663.0 0.0 4645.52148 .
1666.0 0.0 4655.08936 .
1669.0 0.0 4664.69238 .
1683.0 0.0 4674.33008 .
1698.0 0.0 4684.00391 .
1707.0 0.0 4693.71289 .
1716.0 0.0 4703.45605 .
1728.0 0.0 4713.23438 .
1729.0 0.0 4723.04639 .
1745.0 0.0 4732.89404 .
1756.0 0.0 4742.77441 .
1771.0 0.0 4752.68945 .
1778.0 0.0 4762.63916 .
1783.0 0.0 4772.62158 .
1801.0 0.0 4782.63770 .
1809.0 0.0 4792.68750 .
1814.0 0.0 4802.77100 .
1828.0 0.0 4812.88770 .
1834.0 0.0 4823.03613 .
1840.0 0.0 4833.21826 .
1852.0 0.0 4843.43311 .
1871.0 0.0 4853.68018 .
1881.0 0.0 4863.95898 .
1894.0 0.0 4874.27100 .
1896.0 0.0 4884.61475 .
1910.0 0.0 4894.99023 .
1933.0 0.0 4905.39746 .
1941.0 0.0 4915.83594 .
1947.0 0.0 4926.30713 .
1963.0 0.0 4936.80859 .
1985.0 0.0 4947.34180 .
1997.0 0.0 4957.90576 .
2009.0 0.0 4968.50098 .
2031.0 0.0 4979.12695 .
2051.0 0.0 4989.78320 .
2081.0 0.0 5000.46973 .
2096.0 0.0 5011.18701 .
2128.0 0.0 5021.93359 .
2157.0 0.0 5032.71094 .
2196.0 0.0 5043.51807 .
2229.0 0.0 5054.35352 .
2260.0 0.0 5065.21973 .
2300.0 0.0 5076.11572 .
2346.0 0.0 5087.04004 .
2389.0 0.0 5097.99463 .
2432.0 0.0 5108.97803 .
2487.0 0.0 5119.98926 .
2540.0 0.0 5131.02979 .
2591.0 0.0 5142.09912 .
2642.0 0.0 5153.19629 .
2688.0 0.0 5164.32227 .
2720.0 0.0 5175.47559 .
2767.0 0.0 5186.65723 .
2823.0 0.0 5197.86670 .
2880.0 0.0 5209.10449 .
2936.0 0.0 5220.37012 .
2975.0 0.0 5231.66260 .
3019.0 0.0 5242.98193 .
3055.0 0.0 5254.32861 .
3101.0 0.0 5265.70215 .
3151.0 0.0 5277.10303 .
3209.0 0.0 5288.53076 .
3257.0 0.0 5299.98438 .
3317.0 0.0 5311.46533 .
3373.0 0.0 5322.97314 .
3430.0 0.0 5334.50586 .
3481.0 0.0 5346.06445 .
3551.0 0.0 5357.65039 .
3616.0 0.0 5369.26074 .
3680.0 0.0 5380.89795 .
3740.0 0.0 5392.55957 .
3798.0 0.0 5404.24707 .
3875.0 0.0 5415.95996 .
3954.0 0.0 5427.69775 .
4020.0 0.0 5439.45947 .
4091.0 0.0 5451.24805 .
4147.0 0.0 5463.06055 .
4203.0 0.0 5474.89697 .
4264.0 0.0 5486.75879 .
4324.0 0.0 5498.64404 .
4385.0 0.0 5510.55420 .
4441.0 0.0 5522.48779 .
4487.0 0.0 5534.44531 .
4529.0 0.0 5546.42773 .
4587.0 0.0 5558.43311 .
4637.0 0.0 5570.46143 .
4677.0 0.0 5582.51416 .
4716.0 0.0 5594.58887 .
4754.0 0.0 5606.68848 .
4813.0 0.0 5618.80908 .
4859.0 0.0 5630.95410 .
4889.0 0.0 5643.12158 .
4930.0 0.0 5655.31152 .
4978.0 0.0 5667.52441 .
5006.0 0.0 5679.75928 .
5037.0 0.0 5692.01563 .
5068.0 0.0 5704.29492 .
5107.0 0.0 5716.59668 .
5154.0 0.0 5728.91943 .
5197.0 0.0 5741.26465 .
5229.0 0.0 5753.63086 .
5270.0 0.0 5766.01953 .
5303.0 0.0 5778.42822 .
5332.0 0.0 5790.85938 .
5363.0 0.0 5803.31055 .
5403.0 0.0 5815.78320 .
5444.0 0.0 5828.27734 .
5463.0 0.0 5840.79150 .
5477.0 0.0 5853.32813 .
5491.0 0.0 5865.88281 .
5521.0 0.0 5878.45898 .
5541.0 0.0 5891.05518 .
5566.0 0.0 5903.67188 .
5585.0 0.0 5916.30859 .
5590.0 0.0 5928.96436 .
5622.0 0.0 5941.64063 .
5654.0 0.0 5954.33740 .
5681.0 0.0 5967.05176 .
5701.0 0.0 5979.78613 .
5721.0 0.0 5992.54102 .
5752.0 0.0 6005.31299 .
5777.0 0.0 6018.10596 .
5795.0 0.0 6030.91748 .
5824.0 0.0 6043.74756 .
5836.0 0.0 6056.59619 .
5863.0 0.0 6069.46387 .
5882.0 0.0 6082.34912 .
5900.0 0.0 6095.25342 .
5923.0 0.0 6108.17627 .
5952.0 0.0 6121.11670 .
5968.0 0.0 6134.07568 .
5986.0 0.0 6147.05273 .
6013.0 0.0 6160.04639 .
6039.0 0.0 6173.05859 .
6054.0 0.0 6186.08838 .
6058.0 0.0 6199.13525 .
6083.0 0.0 6212.20020 .
6101.0 0.0 6225.28174 .
6134.0 0.0 6238.38086 .
6154.0 0.0 6251.49707 .
6176.0 0.0 6264.62891 .
6185.0 0.0 6277.77881 .
6198.0 0.0 6290.94434 .
6218.0 0.0 6304.12744 .
6239.0 0.0 6317.32617 .
6266.0 0.0 6330.54150 .
6287.0 0.0001591 6343.77344 6344.13428
6311.0 0.0001585 6357.02148 6357.37500
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