#------------------------------------------------------------------------------
#$Date: 2019-04-05 12:48:19 +0300 (Fri, 05 Apr 2019) $
#$Revision: 214500 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/28/2242890.hkl $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2242890
_cell_angle_alpha                90.000
_cell_angle_beta                 105.894
_cell_angle_gamma                90.000
_cell_length_a                   9.0727
_cell_length_b                   7.0765
_cell_length_c                   5.5973
_exptl_crystal_F_000             192.00
_reflns_d_resolution_high        0.7665
_cod_data_source_file            jj221014-disulphone-phase1sup2.hkl
_cod_data_source_block           14-disulphone-phase1
_shelx_title                     ' 14-Disulphone-Phase 1'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            68.18
_shelx_f_squared_multiplier      1.000
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_F_squared_calc
_refln_F_squared_meas
_refln_F_squared_sigma
_refln_observed_status
2 0 0 542.03 631.86 11.12 o
4 0 0 23.27 27.64 0.77 o
6 0 0 759.27 739.33 13.12 o
8 0 0 0.78 0.96 0.27 o
10 0 0 299.41 292.88 6.04 o
1 1 0 2691.67 2672.98 22.16 o
3 1 0 1843.94 1724.49 17.42 o
5 1 0 112.79 108.45 1.25 o
7 1 0 730.88 699.56 8.88 o
9 1 0 463.60 468.30 6.31 o
11 1 0 1.66 1.22 0.27 o
4 2 0 440.53 426.16 3.26 o
6 2 0 402.93 395.81 3.48 o
8 2 0 0.94 1.18 0.15 o
10 2 0 118.64 120.24 1.67 o
1 3 0 28.01 22.30 0.29 o
3 3 0 3036.41 3097.08 30.65 o
5 3 0 6.27 5.55 0.14 o
7 3 0 472.27 468.97 4.82 o
9 3 0 276.46 287.95 3.25 o
0 4 0 4648.58 4431.44 50.45 o
2 4 0 852.40 887.86 6.49 o
4 4 0 77.01 67.42 0.76 o
6 4 0 394.20 415.53 3.72 o
8 4 0 0.05 0.01 0.09 o
10 4 0 161.07 164.55 2.15 o
1 5 0 1034.87 1015.89 8.46 o
3 5 0 288.52 280.47 2.25 o
5 5 0 104.11 125.12 1.30 o
7 5 0 415.45 421.60 4.60 o
9 5 0 279.94 274.45 3.18 o
0 6 0 1967.85 1944.56 21.92 o
2 6 0 233.27 244.57 2.03 o
4 6 0 50.85 46.79 0.66 o
6 6 0 270.99 286.92 4.02 o
8 6 0 0.57 0.65 0.24 o
1 7 0 28.08 26.53 0.47 o
3 7 0 669.30 687.03 5.99 o
5 7 0 0.81 0.58 0.17 o
7 7 0 177.46 177.77 2.36 o
0 8 0 273.95 279.26 5.67 o
2 8 0 366.89 366.40 5.03 o
4 8 0 161.29 160.45 2.14 o
1 9 0 86.57 85.74 1.75 o
-10 0 1 39.14 35.15 1.36 o
-8 0 1 1004.67 997.54 17.72 o
-6 0 1 250.92 262.56 5.05 o
-4 0 1 99.30 127.75 1.67 o
-2 0 1 3283.44 3107.99 53.76 o
0 0 1 236.48 247.83 2.37 o
2 0 1 365.53 346.36 4.19 o
4 0 1 176.94 177.56 2.27 o
6 0 1 20.72 20.73 0.77 o
8 0 1 364.93 363.07 7.01 o
10 0 1 8.85 8.16 0.67 o
-11 1 1 79.10 80.19 1.71 o
-9 1 1 79.56 80.40 1.56 o
-7 1 1 279.21 260.80 3.62 o
-5 1 1 896.41 891.99 8.83 o
-3 1 1 446.11 492.02 3.68 o
-1 1 1 1649.24 1633.14 12.27 o
1 1 1 1967.31 2005.52 19.11 o
3 1 1 334.07 367.72 2.79 o
5 1 1 16.58 15.65 0.27 o
7 1 1 0.11 -0.02 0.07 o
9 1 1 231.84 225.45 2.66 o
-10 2 1 91.91 89.85 1.78 o
-8 2 1 471.19 450.60 6.02 o
-6 2 1 770.10 795.95 7.99 o
-4 2 1 289.14 272.72 2.15 o
-2 2 1 113.19 107.25 1.00 o
0 2 1 295.49 309.36 2.62 o
2 2 1 671.71 695.37 6.61 o
4 2 1 222.21 221.71 1.78 o
6 2 1 123.05 114.56 1.20 o
8 2 1 94.98 95.99 1.35 o
10 2 1 31.21 32.71 0.76 o
-11 3 1 88.27 88.57 1.42 o
-9 3 1 16.39 16.17 0.47 o
-7 3 1 43.48 43.84 0.61 o
-5 3 1 1257.85 1234.83 8.26 o
-3 3 1 9.80 7.01 0.17 o
-1 3 1 261.38 254.71 1.95 o
1 3 1 1794.89 1876.32 13.85 o
3 3 1 58.34 60.52 0.67 o
5 3 1 52.29 50.44 0.56 o
7 3 1 22.24 18.04 0.46 o
9 3 1 61.14 60.97 1.06 o
-10 4 1 38.73 37.19 1.07 o
-8 4 1 466.82 470.51 4.91 o
-6 4 1 225.21 211.18 1.63 o
-4 4 1 15.83 19.34 0.29 o
-2 4 1 494.17 478.31 3.59 o
0 4 1 0.05 0.85 0.11 o
2 4 1 275.39 267.29 2.39 o
4 4 1 122.98 143.36 1.41 o
6 4 1 38.85 35.60 0.56 o
8 4 1 166.83 174.13 2.17 o
-9 5 1 80.50 78.43 1.66 o
-7 5 1 217.08 218.13 2.61 o
-5 5 1 182.26 180.05 1.55 o
-3 5 1 236.84 223.96 1.84 o
-1 5 1 600.31 607.79 4.56 o
1 5 1 318.29 315.90 2.74 o
3 5 1 53.10 65.84 0.80 o
5 5 1 27.91 33.75 0.53 o
7 5 1 15.51 16.98 0.48 o
-8 6 1 293.44 292.04 4.36 o
-6 6 1 86.60 85.97 1.12 o
-4 6 1 10.61 12.46 0.33 o
-2 6 1 296.88 299.91 2.80 o
0 6 1 0.98 1.84 0.12 o
2 6 1 160.51 157.87 1.55 o
4 6 1 75.48 82.51 1.16 o
6 6 1 21.33 22.70 0.54 o
8 6 1 118.62 114.67 2.00 o
-7 7 1 12.50 13.57 0.50 o
-5 7 1 350.47 332.64 3.17 o
-3 7 1 0.45 0.30 0.09 o
-1 7 1 75.79 74.13 1.10 o
1 7 1 320.44 319.28 3.42 o
3 7 1 2.00 2.42 0.23 o
5 7 1 55.82 54.28 0.95 o
-4 8 1 90.61 90.58 1.20 o
-2 8 1 31.46 31.07 0.69 o
0 8 1 15.28 15.36 0.47 o
2 8 1 128.59 123.18 1.64 o
4 8 1 48.52 51.16 1.19 o
-1 9 1 82.77 81.72 1.70 o
1 9 1 89.34 89.20 1.79 o
8 0 2 471.86 479.16 8.13 o
-10 0 2 261.75 249.77 5.29 o
6 0 2 316.06 308.16 5.36 o
-8 0 2 36.18 35.16 1.22 o
-6 0 2 131.60 118.82 1.68 o
-4 0 2 1251.64 1341.61 12.73 o
-2 0 2 0.61 1.52 0.08 o
0 0 2 676.64 668.81 7.61 o
2 0 2 127.41 146.49 1.84 o
4 0 2 36.91 38.27 0.55 o
10 0 2 157.09 149.62 3.34 o
-11 1 2 58.42 64.05 1.49 o
9 1 2 114.93 121.91 2.78 o
-9 1 2 178.34 175.35 2.78 o
7 1 2 518.87 493.04 8.22 o
-7 1 2 401.15 407.29 4.29 o
-5 1 2 230.06 266.12 2.12 o
-3 1 2 11.34 8.67 0.20 o
-1 1 2 23.91 38.78 0.33 o
1 1 2 941.52 954.51 7.75 o
3 1 2 457.54 437.78 3.34 o
5 1 2 4.55 5.63 0.15 o
-10 2 2 42.76 42.06 1.11 o
8 2 2 59.75 57.24 1.21 o
6 2 2 52.52 57.94 1.51 o
-8 2 2 40.67 42.33 0.99 o
-6 2 2 655.18 641.46 4.89 o
4 2 2 1084.88 1061.82 17.76 o
-4 2 2 294.99 287.45 2.28 o
-2 2 2 9.47 16.86 0.24 o
0 2 2 87.14 77.07 0.79 o
2 2 2 98.18 93.97 1.05 o
9 3 2 152.46 161.89 2.60 o
-11 3 2 4.28 8.22 0.56 o
-9 3 2 25.17 25.49 0.80 o
7 3 2 109.63 110.69 2.47 o
-7 3 2 646.24 639.12 4.86 o
-5 3 2 24.39 21.73 0.31 o
-3 3 2 8.77 6.86 0.19 o
-1 3 2 14.49 15.75 0.28 o
1 3 2 317.55 317.48 3.18 o
3 3 2 737.41 743.78 6.22 o
5 3 2 48.97 45.22 0.61 o
8 4 2 165.72 168.55 3.50 o
-8 4 2 0.22 0.44 0.18 o
-6 4 2 199.47 198.35 1.75 o
-4 4 2 388.46 382.17 3.06 o
-2 4 2 1.36 1.39 0.11 o
0 4 2 199.74 192.50 2.51 o
2 4 2 0.65 2.85 0.16 o
4 4 2 119.68 115.37 1.20 o
6 4 2 100.83 105.47 1.41 o
-10 4 2 167.80 172.56 4.15 o
7 5 2 471.63 476.52 9.30 o
5 5 2 127.28 129.60 2.71 o
-5 5 2 106.27 101.75 1.05 o
-3 5 2 81.50 79.98 0.96 o
-1 5 2 2.39 2.04 0.15 o
1 5 2 350.47 327.20 3.39 o
3 5 2 122.11 131.76 1.38 o
-7 5 2 130.68 125.17 3.05 o
-9 5 2 463.71 474.45 9.30 o
6 6 2 87.31 91.92 2.27 o
4 6 2 157.24 168.73 3.34 o
-4 6 2 208.04 199.12 2.02 o
-2 6 2 3.62 4.99 0.27 o
0 6 2 161.97 158.26 1.89 o
2 6 2 0.35 2.28 0.21 o
-6 6 2 160.25 170.60 3.92 o
-8 6 2 82.04 85.77 1.77 o
5 7 2 208.28 209.29 4.08 o
-3 7 2 25.70 26.11 0.54 o
1 7 2 102.86 99.62 2.26 o
-1 7 2 6.08 7.63 0.33 o
-5 7 2 219.76 226.80 4.95 o
3 7 2 234.33 242.14 2.76 o
-7 7 2 220.58 221.16 3.52 o
-4 8 2 42.70 42.57 0.85 o
-2 8 2 1.29 1.09 0.19 o
0 8 2 56.56 60.33 1.05 o
2 8 2 26.92 25.33 0.64 o
-10 0 3 4.68 4.51 0.64 o
-8 0 3 25.47 24.67 1.00 o
-6 0 3 37.64 48.36 0.88 o
-4 0 3 149.64 139.46 1.50 o
-2 0 3 459.02 421.02 4.07 o
0 0 3 1113.48 1248.73 14.04 o
2 0 3 625.37 632.34 6.07 o
4 0 3 887.30 853.64 8.19 o
6 0 3 103.30 103.14 2.31 o
8 0 3 98.75 100.24 2.44 o
-11 1 3 54.31 55.44 1.35 o
-9 1 3 10.90 12.54 0.54 o
-7 1 3 119.60 108.66 1.17 o
-5 1 3 451.06 459.69 3.56 o
-3 1 3 41.69 41.10 0.42 o
-1 1 3 481.22 504.44 3.73 o
1 1 3 83.79 72.44 0.76 o
3 1 3 85.37 90.23 0.85 o
5 1 3 635.58 621.56 4.69 o
7 1 3 47.04 48.81 1.04 o
-10 2 3 23.25 23.08 0.80 o
-8 2 3 142.85 143.38 2.33 o
-6 2 3 2.02 3.44 0.15 o
-4 2 3 208.11 189.77 1.60 o
-2 2 3 21.61 20.93 0.29 o
0 2 3 43.82 52.96 0.59 o
2 2 3 1801.32 1794.09 14.43 o
4 2 3 180.36 181.63 2.03 o
6 2 3 0.59 0.59 0.15 o
8 2 3 189.00 187.36 2.73 o
-9 3 3 54.42 52.96 1.23 o
-7 3 3 141.84 138.52 1.48 o
-5 3 3 379.92 365.16 2.93 o
-3 3 3 0.94 0.88 0.08 o
-1 3 3 102.08 98.91 0.92 o
1 3 3 403.90 404.90 3.42 o
3 3 3 345.16 338.54 4.21 o
5 3 3 208.24 204.54 2.87 o
7 3 3 104.59 101.70 1.78 o
-10 4 3 0.05 0.04 0.18 o
-8 4 3 51.55 50.93 0.93 o
-6 4 3 18.25 15.79 0.37 o
-4 4 3 119.88 119.68 1.15 o
-2 4 3 142.14 132.99 1.23 o
0 4 3 170.47 165.08 1.89 o
2 4 3 591.36 574.63 5.67 o
4 4 3 307.02 322.16 3.39 o
6 4 3 29.53 27.75 0.78 o
-9 5 3 0.66 0.62 0.22 o
-7 5 3 38.43 38.73 0.67 o
-5 5 3 217.60 216.46 1.93 o
-3 5 3 42.97 42.78 0.58 o
-1 5 3 343.50 332.62 4.22 o
1 5 3 8.51 10.11 0.34 o
3 5 3 0.41 0.29 0.11 o
5 5 3 460.80 459.57 5.76 o
7 5 3 7.64 7.81 0.75 o
-8 6 3 37.74 37.56 0.71 o
-6 6 3 10.87 9.49 0.34 o
-4 6 3 58.64 59.33 0.76 o
-2 6 3 128.49 128.11 1.46 o
0 6 3 88.47 81.76 1.20 o
2 6 3 262.82 258.97 2.90 o
4 6 3 192.98 193.59 2.83 o
-7 7 3 50.60 52.07 0.89 o
-5 7 3 126.73 122.77 1.33 o
-3 7 3 1.25 0.94 0.16 o
-1 7 3 44.20 42.90 0.84 o
1 7 3 142.77 141.93 1.86 o
3 7 3 89.73 87.58 1.33 o
-4 8 3 54.80 56.01 0.93 o
-2 8 3 16.79 18.25 0.56 o
0 8 3 0.08 0.02 0.14 o
-10 0 4 72.48 80.98 2.37 o
-8 0 4 26.62 22.20 0.98 o
-6 0 4 301.25 300.31 3.10 o
-4 0 4 812.49 803.43 7.70 o
-2 0 4 187.50 199.18 2.08 o
0 0 4 152.43 165.82 2.20 o
2 0 4 141.45 125.52 1.80 o
4 0 4 230.54 226.27 2.99 o
6 0 4 180.16 175.20 3.56 o
-11 1 4 21.29 22.21 0.82 o
-9 1 4 45.99 45.12 1.09 o
-7 1 4 39.72 43.63 0.56 o
-5 1 4 87.19 83.24 0.74 o
-3 1 4 944.79 959.50 6.45 o
-1 1 4 196.18 180.88 1.49 o
1 1 4 94.44 108.70 1.12 o
3 1 4 538.58 527.07 4.46 o
5 1 4 52.50 53.68 0.86 o
7 1 4 37.22 38.00 0.94 o
-10 2 4 73.52 77.31 1.62 o
-8 2 4 3.42 2.66 0.24 o
-6 2 4 567.56 551.83 4.78 o
-4 2 4 176.25 177.85 1.55 o
-2 2 4 7.01 6.12 0.20 o
0 2 4 609.09 596.72 4.94 o
2 2 4 7.34 7.10 0.22 o
4 2 4 107.14 104.87 1.16 o
6 2 4 164.69 161.02 2.37 o
-9 3 4 24.33 25.73 0.83 o
-7 3 4 100.89 103.31 1.08 o
-5 3 4 186.63 181.80 1.63 o
-3 3 4 357.47 361.33 3.26 o
-1 3 4 396.42 390.89 3.99 o
1 3 4 253.84 257.57 2.78 o
3 3 4 255.00 260.93 2.40 o
5 3 4 54.66 54.60 1.08 o
7 3 4 19.56 19.17 0.66 o
-8 4 4 5.58 4.92 0.28 o
-6 4 4 261.88 251.29 2.19 o
-4 4 4 283.50 281.81 2.67 o
-2 4 4 32.50 31.12 0.54 o
0 4 4 204.58 206.70 2.34 o
2 4 4 43.23 46.13 0.80 o
4 4 4 125.26 125.22 1.62 o
6 4 4 117.54 114.91 2.75 o
-9 5 4 32.97 33.78 1.28 o
-7 5 4 13.80 13.89 0.40 o
-5 5 4 5.31 5.41 0.27 o
-3 5 4 582.34 590.28 5.22 o
-1 5 4 23.17 22.68 0.55 o
1 5 4 11.99 11.19 0.39 o
3 5 4 346.16 337.35 4.41 o
5 5 4 15.83 16.24 0.62 o
-6 6 4 122.70 123.07 1.48 o
-4 6 4 185.62 182.40 1.97 o
-2 6 4 31.28 32.57 0.71 o
0 6 4 108.26 111.54 1.56 o
2 6 4 28.31 29.97 0.69 o
4 6 4 77.56 73.84 1.48 o
-5 7 4 47.71 47.61 0.83 o
-3 7 4 99.40 96.94 1.46 o
-1 7 4 124.76 125.43 1.75 o
1 7 4 92.37 89.55 1.39 o
-10 0 5 19.17 17.94 1.00 o
-8 0 5 39.81 42.94 1.44 o
-6 0 5 133.06 135.26 2.08 o
-4 0 5 401.99 410.96 4.13 o
-2 0 5 267.81 267.42 3.39 o
0 0 5 61.97 50.23 0.95 o
2 0 5 45.21 41.12 0.87 o
4 0 5 63.51 63.54 1.20 o
6 0 5 85.43 91.06 2.33 o
-9 1 5 64.72 75.24 1.54 o
-7 1 5 17.12 14.31 0.31 o
-5 1 5 387.65 395.30 3.53 o
-3 1 5 66.09 63.56 0.79 o
-1 1 5 32.93 37.05 0.54 o
1 1 5 66.10 60.13 0.77 o
3 1 5 18.22 19.13 0.41 o
5 1 5 150.50 147.55 2.22 o
-10 2 5 0.46 0.47 0.23 o
-8 2 5 200.76 197.45 2.03 o
-6 2 5 0.01 0.43 0.10 o
-4 2 5 61.78 64.44 0.84 o
-2 2 5 517.18 522.53 4.58 o
0 2 5 24.08 23.12 0.53 o
2 2 5 74.70 79.02 1.15 o
4 2 5 7.85 7.40 0.32 o
-9 3 5 133.60 136.66 1.85 o
-7 3 5 91.10 87.40 1.10 o
-5 3 5 129.72 128.14 1.42 o
-3 3 5 147.60 143.83 1.77 o
-1 3 5 81.93 81.46 1.17 o
1 3 5 52.07 51.88 0.88 o
3 3 5 38.54 41.65 0.79 o
5 3 5 52.51 52.82 1.67 o
-8 4 5 68.68 71.45 1.17 o
-6 4 5 30.67 30.75 0.59 o
-4 4 5 148.25 150.28 1.65 o
-2 4 5 225.31 222.36 2.56 o
0 4 5 26.19 25.63 0.61 o
2 4 5 52.59 52.87 0.93 o
4 4 5 23.36 23.82 0.76 o
-7 5 5 0.06 0.02 0.13 o
-5 5 5 299.29 303.71 2.98 o
-3 5 5 4.72 4.75 0.28 o
-1 5 5 11.93 11.52 0.43 o
1 5 5 48.83 49.75 0.93 o
3 5 5 4.67 4.57 0.40 o
-4 6 5 95.57 95.37 1.47 o
-2 6 5 128.48 130.02 2.17 o
0 6 5 9.99 9.60 0.51 o
-8 0 6 77.60 80.33 2.15 o
-6 0 6 70.25 68.51 1.93 o
-4 0 6 20.65 22.84 1.01 o
-2 0 6 35.52 43.49 1.46 o
0 0 6 39.39 37.50 0.86 o
2 0 6 9.79 9.50 0.45 o
-7 1 6 77.21 80.30 1.52 o
-5 1 6 6.30 6.85 0.44 o
-3 1 6 129.82 140.58 1.76 o
-1 1 6 31.79 28.67 0.63 o
1 1 6 23.76 27.50 0.63 o
3 1 6 78.14 79.38 1.23 o
-8 2 6 5.08 5.78 0.46 o
-6 2 6 8.64 9.31 0.37 o
-4 2 6 44.94 43.08 0.80 o
-2 2 6 16.15 19.05 0.52 o
0 2 6 123.95 128.01 1.69 o
2 2 6 15.58 19.28 0.54 o
-7 3 6 24.00 24.59 0.53 o
-5 3 6 0.07 0.40 0.14 o
-3 3 6 113.20 111.44 1.54 o
-1 3 6 51.65 51.80 0.93 o
1 3 6 72.41 79.02 1.24 o
-6 4 6 32.30 31.89 0.64 o
-4 4 6 20.21 18.55 0.47 o
-2 4 6 16.04 16.76 0.52 o
0 4 6 57.02 58.11 1.05 o
-3 5 6 71.44 73.71 1.24 o
-1 5 6 11.21 9.63 0.43 o
0 0 7 14.33 15.81 1.07 o
-2 0 7 151.13 169.86 3.98 o
-4 0 7 156.68 105.43 2.78 o
-6 0 7 14.50 9.07 0.76 o
-1 1 7 155.13 177.33 2.89 o
-3 1 7 26.70 21.86 0.80 o
-5 1 7 150.01 117.40 2.14 o
-2 2 7 141.22 206.76 3.26 o