#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506830.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_4506830
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                 79.300(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.28423(11)
_cell_length_b                   13.4658(4)
_cell_length_c                   15.8983(17)
_cell_measurement_temperature    293(2)
_cell_volume                     901.23(10)
_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    2.640
_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_001/rto13rt_half_f_rigid_001.cif'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        25.61012
_pd_proc_2theta_range_min        1.00011
_pd_proc_info_datetime           2011-12-07T11:05:46
_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:    18691.0     2:    10794.1     3:   -155.058     4:   -21.3445    
      5:   -49.5837     6:   -51.9915    
;
_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        0.0086
_pd_proc_ls_prof_wR_expected     0.0070
_pd_proc_ls_prof_wR_factor       0.0130
_pd_proc_number_of_points        2462
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.85
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.19006
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.839
_reflns_d_resolution_low         7.811
_reflns_limit_h_max              2
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              -7
_reflns_number_total             154
_cod_data_source_file            cg3009255_si_002.cif
_cod_data_source_block           FBPTSMe_0.00GPa
_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 (19
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        901.24(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4506830
#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 -0.42755 -0.01674 0.38308 1.0 Uiso 0.025 4
Se Se2 0.56463 0.4686 0.4249 1.0 Uiso 0.025 4
S S1 -0.14403 0.04665 0.26309 1.0 Uiso 0.025 4
S S2 0.62654 0.36527 0.27098 1.0 Uiso 0.025 4
N N1 -0.29903 0.08074 0.44853 1.0 Uiso 0.025 4
N N2 0.00086 0.22502 0.45033 1.0 Uiso 0.025 4
N N3 0.29285 0.36686 0.45964 1.0 Uiso 0.025 4
C C1 0.0033 0.14322 0.31544 1.0 Uiso 0.025 4
C C2 -0.10701 0.14722 0.4071 1.0 Uiso 0.025 4
C C3 0.2199 0.29726 0.41023 1.0 Uiso 0.025 4
C C4 0.33734 0.28657 0.31782 1.0 Uiso 0.025 4
C C5 0.21272 0.2116 0.27392 1.0 Uiso 0.025 4
C C6 -0.11644 0.23527 0.5429 1.0 Uiso 0.025 4
H H6A -0.0174 0.29162 0.56402 1.0 Uiso 0.025 4
H H6B -0.06626 0.17635 0.57167 1.0 Uiso 0.025 4
H H6C -0.34261 0.24459 0.5535 1.0 Uiso 0.025 4
F F1 0.30109 0.20608 0.18803 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 92.198 1_555 1_555 n
Se2 Se2 N3 87.066 -1_666 1_555 n
Se1 S1 C1 93.769 1_555 1_555 n
Se1 N1 C2 115.713 1_555 1_555 n
C2 N2 C3 123.512 1_555 1_555 n
C2 N2 C6 119.0911 1_555 1_555 n
C3 N2 C6 117.3954 1_555 1_555 n
Se2 N3 C3 124.994 1_555 1_555 n
S1 C1 C2 115.6878 1_555 1_555 n
S1 C1 C5 122.739 1_555 1_555 n
C2 C1 C5 121.5711 1_555 1_555 n
N1 C2 N2 120.442 1_555 1_555 n
N1 C2 C1 122.6096 1_555 1_555 n
N2 C2 C1 116.9481 1_555 1_555 n
N2 C3 N3 115.905 1_555 1_555 n
N2 C3 C4 117.2305 1_555 1_555 n
N3 C3 C4 126.8610 1_555 1_555 n
S2 C4 C3 117.7141 1_555 1_555 n
S2 C4 C5 123.483 1_555 1_555 n
C3 C4 C5 118.7826 1_555 1_555 n
C1 C5 C4 121.731 1_555 1_555 n
C1 C5 F1 119.1529 1_555 1_555 n
C4 C5 F1 119.1158 1_555 1_555 n
N2 C6 H6C 109.513 1_555 1_555 n
N2 C6 H6A 109.4577 1_555 1_555 n
N2 C6 H6B 109.518 1_555 1_555 n
H6C C6 H6A 109.4148 1_555 1_555 n
H6C C6 H6B 109.4090 1_555 1_555 n
H6A C6 H6B 109.514 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 2.23220 1_555 n
Se1 N1 1.82255 1_555 n
Se2 S2 2.78452 1_555 n
Se2 N3 1.81630 1_555 n
S1 C1 1.72545 1_555 n
S2 C4 1.69415 1_555 n
N1 C2 1.30798 1_555 n
N2 C2 1.37892 1_555 n
N2 C3 1.41817 1_555 n
N2 C6 1.47068 1_555 n
N3 C3 1.29780 1_555 n
C1 C2 1.44709 1_555 n
C1 C5 1.36699 1_555 n
C3 C4 1.46896 1_555 n
C4 C5 1.38913 1_555 n
C5 F1 1.34963 1_555 n
C6 H6C 0.960420 1_555 n
C6 H6A 0.959930 1_555 n
C6 H6B 0.959910 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
1297.0 0.0 4468.09424 .
1305.0 0.0 4475.10352 .
1308.0 0.0 4482.18506 .
1306.0 0.0 4489.33740 .
1310.0 0.0 4496.55859 .
1314.0 0.0 4503.85059 .
1310.0 0.0 4511.21289 .
1313.0 0.0 4518.64404 .
1315.0 0.0 4526.14355 .
1319.0 0.0 4533.71338 .
1321.0 0.0 4541.35107 .
1323.0 0.0 4549.05615 .
1321.0 0.0 4556.83008 .
1336.0 0.0 4564.67188 .
1335.0 0.0 4572.57910 .
1336.0 0.0 4580.55518 .
1337.0 0.0 4588.59717 .
1344.0 0.0 4596.70508 .
1347.0 0.0 4604.87939 .
1348.0 0.0 4613.11963 .
1341.0 0.0 4621.42578 .
1349.0 0.0 4629.79590 .
1360.0 0.0 4638.23145 .
1367.0 0.0 4646.73242 .
1370.0 0.0 4655.29639 .
1376.0 0.0 4663.92529 .
1378.0 0.0 4672.61719 .
1384.0 0.0 4681.37207 .
1393.0 0.0 4690.19141 .
1390.0 0.0 4699.07324 .
1399.0 0.0 4708.01660 .
1401.0 0.0 4717.02295 .
1405.0 0.0 4726.09131 .
1410.0 0.0 4735.22168 .
1416.0 0.0 4744.41211 .
1410.0 0.0 4753.66406 .
1419.0 0.0 4762.97803 .
1426.0 0.0 4772.35059 .
1440.0 0.0 4781.78467 .
1442.0 0.0 4791.27881 .
1447.0 0.0 4800.83154 .
1450.0 0.0 4810.44434 .
1461.0 0.0 4820.11670 .
1468.0 0.0 4829.84619 .
1473.0 0.0 4839.63623 .
1472.0 0.0 4849.48389 .
1470.0 0.0 4859.38867 .
1472.0 0.0 4869.35205 .
1479.0 0.0 4879.37354 .
1489.0 0.0 4889.45117 .
1491.0 0.0 4899.58496 .
1503.0 0.0 4909.77637 .
1513.0 0.0 4920.02441 .
1517.0 0.0 4930.32666 .
1516.0 0.0 4940.68701 .
1523.0 0.0 4951.10254 .
1530.0 0.0 4961.57178 .
1538.0 0.0 4972.09717 .
1547.0 0.0 4982.67725 .
1551.0 0.0 4993.31104 .
1564.0 0.0 5003.99951 .
1570.0 0.0 5014.74268 .
1569.0 0.0 5025.53760 .
1577.0 0.0 5036.38721 .
1588.0 0.0 5047.29053 .
1591.0 0.0 5058.24609 .
1586.0 0.0 5069.25391 .
1596.0 0.0 5080.31396 .
1611.0 0.0 5091.42676 .
1616.0 0.0 5102.59033 .
1630.0 0.0 5113.80566 .
1638.0 0.0 5125.07422 .
1642.0 0.0 5136.39111 .
1646.0 0.0 5147.76025 .
1646.0 0.0 5159.17969 .
1652.0 0.0 5170.64844 .
1666.0 0.0 5182.16846 .
1671.0 0.0 5193.73877 .
1678.0 0.0 5205.35645 .
1688.0 0.0 5217.02539 .
1697.0 0.0 5228.74170 .
1711.0 0.0 5240.50879 .
1718.0 0.0 5252.32178 .
1728.0 0.0 5264.18506 .
1732.0 0.0 5276.09619 .
1730.0 0.0 5288.05420 .
1736.0 0.0 5300.06006 .
1751.0 0.0 5312.11426 .
1762.0 0.0 5324.21240 .
1769.0 0.0 5336.35986 .
1780.0 0.0 5348.55371 .
1789.0 0.0 5360.79297 .
1799.0 0.0 5373.07910 .
1810.0 0.0 5385.41113 .
1822.0 0.0 5397.78809 .
1825.0 0.0 5410.20996 .
1843.0 0.0 5422.67725 .
1855.0 0.0 5435.18994 .
1866.0 0.0 5447.74658 .
1873.0 0.0 5460.34863 .
1879.0 0.0 5472.99365 .
1887.0 0.0 5485.68262 .
1900.0 0.0 5498.41553 .
1913.0 0.0 5511.19141 .
1917.0 0.0 5524.01025 .
1929.0 0.0 5536.87402 .
1946.0 0.0 5549.77930 .
1946.0 0.0 5562.72607 .
1950.0 0.0 5575.71582 .
1966.0 0.0 5588.74756 .
1988.0 0.0 5601.82227 .
1995.0 0.0 5614.93652 .
1998.0 0.0 5628.09326 .
2010.0 0.0 5641.29102 .
2020.0 0.0 5654.53027 .
2030.0 0.0 5667.80859 .
2051.0 0.0 5681.12939 .
2064.0 0.0 5694.48877 .
2076.0 0.0 5707.88770 .
2084.0 0.0 5721.32715 .
2093.0 0.0 5734.80713 .
2114.0 0.0 5748.32471 .
2129.0 0.0 5761.88232 .
2149.0 0.0 5775.47852 .
2156.0 0.0 5789.11279 .
2156.0 0.0 5802.78613 .
2171.0 0.0 5816.49854 .
2185.0 0.0 5830.24707 .
2196.0 0.0 5844.03516 .
2213.0 0.0 5857.86035 .
2226.0 0.0 5871.72168 .
2240.0 0.0 5885.62061 .
2258.0 0.0 5899.55811 .
2277.0 0.0 5913.52930 .
2293.0 0.0 5927.53955 .
2321.0 0.0 5941.58496 .
2352.0 0.0 5955.66650 .
2380.0 0.0 5969.78418 .
2412.0 0.0 5983.93799 .
2441.0 0.0 5998.12695 .
2481.0 0.0 6012.35010 .
2512.0 0.0 6026.60889 .
2544.0 0.0 6040.90332 .
2583.0 0.0 6055.23193 .
2624.0 0.0 6069.59326 .
2669.0 0.0 6083.99072 .
2718.0 0.0 6098.42139 .
2762.0 0.0 6112.88574 .
2820.0 0.0 6127.38428 .
2876.0 0.0 6141.91602 .
2932.0 0.0 6156.47949 .
2987.0 0.0 6171.07764 .
3051.0 0.0 6185.70898 .
3108.0 0.0 6200.37061 .
3164.0 0.0 6215.06592 .
3218.0 0.0 6229.79395 .
3278.0 0.0 6244.55273 .
3345.0 0.0 6259.34375 .
3409.0 0.0 6274.16748 .
3467.0 0.0 6289.02051 .
3525.0 0.0 6303.90625 .
3592.0 0.0 6318.82275 .
3652.0 0.0 6333.76953 .
3710.0 0.0 6348.74707 .
3772.0 0.0 6363.75537 .
3836.0 0.0 6378.79443 .
3914.0 0.0 6393.86133 .
3978.0 0.0 6408.96045 .
4031.0 0.0 6424.08789 .
4109.0 0.0 6439.24463 .
4191.0 0.0 6454.43213 .
4270.0 0.0 6469.64795 .
4334.0 0.0 6484.89160 .
4418.0 0.0 6500.16504 .
4509.0 0.0 6515.46680 .
4599.0 0.0 6530.79785 .
4680.0 0.0 6546.15479 .
4740.0 0.0 6561.54199 .
4809.0 0.0 6576.95557 .
4896.0 0.0 6592.39600 .
4967.0 0.0 6607.86523 .
5045.0 0.0 6623.36133 .
5137.0 0.0 6638.88379 .
5212.0 0.0 6654.43457 .
5290.0 0.0 6670.01172 .
5343.0 0.0 6685.61426 .
5382.0 0.0 6701.24365 .
5438.0 0.0 6716.90039 .
5509.0 0.0 6732.58154 .
5575.0 0.0 6748.28857 .
5624.0 0.0 6764.02197 .
5673.0 0.0 6779.78076 .
5729.0 0.0 6795.56396 .
5785.0 0.0 6811.37354 .
5831.0 0.0 6827.20752 .
5867.0 0.0 6843.06543 .
5920.0 0.0 6858.94873 .
5967.0 0.0 6874.85693 .
6031.0 0.0 6890.78711 .
6083.0 0.0 6906.74414 .
6126.0 0.0 6922.72412 .
6167.0 0.0 6938.72656 .
6222.0 0.0 6954.75439 .
6268.0 0.0 6970.80469 .
6313.0 0.0 6986.87891 .
6351.0 0.0 7002.97510 .
6388.0 0.0 7019.09473 .
6421.0 0.0 7035.23730 .
6460.0 0.0 7051.40088 .
6508.0 0.0 7067.58838 .
6556.0 0.0 7083.79883 .
6582.0 0.0 7100.02979 .
6611.0 0.0 7116.28369 .
6643.0 0.0 7132.55908 .
6655.0 0.0 7148.85645 .
6690.0 0.0 7165.17334 .
6710.0 0.0 7181.51318 .
6749.0 0.0 7197.87451 .
6786.0 0.0 7214.25488 .
6816.0 0.0 7230.65771 .
6847.0 0.0 7247.08154 .
6872.0 0.0 7263.52344 .
6899.0 0.0 7279.98779 .
6930.0 0.0 7296.47266 .
6956.0 0.0 7312.97559 .
6972.0 0.0 7329.49902 .
7004.0 0.0 7346.04346 .
7035.0 0.0 7362.60547 .
7053.0 0.0 7379.18896 .
7086.0 0.0 7395.79004 .
7103.0 0.0 7412.41064 .
7125.0 0.0 7429.05029 .
7153.0 0.0 7445.70947 .
7175.0 0.0 7462.38525 .
7206.0 0.0 7479.08154 .
7235.0 0.0 7495.79590 .
7266.0 0.0 7512.52881 .
7291.0 0.0 7529.27783 .
7313.0 0.0 7546.04639 .
7339.0 0.0 7562.83203 .
7360.0 0.0 7579.63623 .
7389.0 0.0 7596.45605 .
7412.0 0.0 7613.29541 .
7428.0 0.0 7630.15088 .
7454.0 0.0 7647.02197 .
7483.0 0.0 7663.91211 .
7505.0 0.0 7680.81885 .
7536.0 0.0 7697.74072 .
7559.0 0.0 7714.67969 .
7585.0 0.0 7731.63623 .
7621.0 0.0 7748.60645 .
7633.0 0.0001310 7765.59521 7769.84326
7650.0 0.0001307 7782.59766 7786.95605
7670.0 0.0001304 7799.61768 7804.09180
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