#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181878 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105920.hkl $
#------------------------------------------------------------------------------
#
# 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_2105920
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   7.2598
_cell_length_b                   11.8243
_cell_length_c                   12.5143
_exptl_crystal_F_000             992.00
_reflns_d_resolution_high        0.7118
_cod_data_source_file            xk5015cmpd_5_30.0_kbarsup48.hkl
_cod_data_source_block           cmpd_5_30.0_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title                     ' S3PDI3 in P2(1)2(1)2(1) I19 30kbar'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            313.99
_shelx_f_squared_multiplier      1.000
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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 36271.29 33619.81 739.94 o
4 0 0 571.99 701.06 243.64 o
6 0 0 167.86 237.77 351.74 o
8 0 0 909.71 841.07 568.98 o
10 0 0 11.59 301.57 1080.32 o
1 1 0 20.66 41.74 34.61 o
2 1 0 107.12 74.40 48.28 o
3 1 0 1459.86 1474.34 178.00 o
4 1 0 23008.44 22865.92 648.40 o
5 1 0 2669.45 2681.70 303.27 o
6 1 0 1989.61 2106.72 341.79 o
7 1 0 8120.13 8033.65 606.30 o
8 1 0 2160.73 2159.93 460.22 o
9 1 0 1931.39 2214.39 638.30 o
10 1 0 5.62 357.43 791.23 o
2 2 0 35142.29 37044.89 1042.94 o
3 2 0 21038.95 23112.85 440.67 o
4 2 0 15524.79 12933.09 792.72 o
5 2 0 2679.68 2627.76 308.73 o
6 2 0 9572.63 9805.41 565.30 o
7 2 0 312.44 443.82 342.43 o
8 2 0 2126.67 1775.45 474.15 o
9 2 0 124.58 -35.07 489.66 o
10 2 0 197.67 -79.30 1103.04 o
3 3 0 6139.27 6147.33 470.48 o
4 3 0 5888.91 6193.69 353.13 o
5 3 0 41.54 11.69 286.42 o
6 3 0 660.69 753.09 298.57 o
7 3 0 67.43 598.99 402.05 o
8 3 0 10774.69 10122.59 835.74 o
9 3 0 992.68 1280.39 782.08 o
4 4 0 30719.18 29849.29 1344.12 o
5 4 0 4844.18 4133.99 643.60 o
6 4 0 888.80 814.27 344.41 o
7 4 0 269.68 55.19 430.14 o
8 4 0 868.66 651.75 620.91 o
1 0 1 17762.97 18195.31 316.18 o
2 0 1 888.15 700.69 67.30 o
3 0 1 14017.18 14687.80 445.13 o
4 0 1 6001.55 5623.65 341.86 o
5 0 1 2610.71 2541.15 328.35 o
6 0 1 9168.73 8918.47 560.83 o
7 0 1 3032.15 2715.48 432.45 o
8 0 1 4171.56 3453.19 515.46 o
9 0 1 1828.85 1736.20 612.12 o
10 0 1 13.45 222.12 755.43 o
-10 1 1 774.88 509.65 675.45 o
-9 1 1 26.34 170.94 515.93 o
-8 1 1 3595.36 3098.46 562.75 o
-7 1 1 9459.46 9275.84 643.82 o
-6 1 1 1140.84 1120.11 297.26 o
-5 1 1 23710.95 23969.74 764.61 o
-4 1 1 22671.89 21155.53 683.59 o
-3 1 1 5255.14 5398.84 241.07 o
-2 1 1 10152.35 9988.15 220.15 o
-1 1 1 23727.07 22061.08 263.39 o
0 1 1 16651.86 14650.33 277.17 o
1 1 1 22730.97 21380.28 303.93 o
2 1 1 10219.56 9687.92 788.94 o
3 1 1 5515.12 5827.86 244.53 o
4 1 1 22685.68 21915.36 641.43 o
5 1 1 24921.03 23991.72 763.12 o
6 1 1 1113.19 1139.42 298.51 o
7 1 1 9203.33 9400.64 622.75 o
8 1 1 3699.93 3535.83 516.23 o
9 1 1 32.60 -162.78 496.72 o
10 1 1 862.20 1042.40 1182.97 o
-10 2 1 19.05 2176.24 1310.55 o
-9 2 1 957.33 959.25 552.64 o
-8 2 1 405.04 494.02 400.99 o
-7 2 1 2109.50 2095.98 435.03 o
-6 2 1 1210.92 1271.55 343.81 o
-5 2 1 3199.63 2947.91 402.43 o
-4 2 1 12710.22 12106.00 458.03 o
-3 2 1 18260.33 17938.88 706.61 o
-2 2 1 622.61 592.91 76.16 o
-1 2 1 5811.18 5777.76 200.70 o
0 2 1 31525.74 30204.04 532.25 o
1 2 1 5384.39 5352.96 228.86 o
2 2 1 769.39 703.40 117.56 o
3 2 1 18848.79 18734.09 656.43 o
4 2 1 13224.88 11825.57 1216.97 o
5 2 1 3161.61 2894.83 311.52 o
6 2 1 1021.74 1201.35 289.72 o
7 2 1 2103.07 2129.82 387.56 o
8 2 1 469.34 441.91 388.06 o
9 2 1 915.18 738.32 734.65 o
-9 3 1 1847.19 1699.94 689.96 o
-8 3 1 254.62 281.76 410.44 o
-7 3 1 1526.64 2086.86 436.03 o
-6 3 1 2384.56 2341.48 386.77 o
-5 3 1 5386.01 5248.36 494.76 o
-4 3 1 2327.22 2343.00 258.11 o
-3 3 1 32637.05 35015.42 1058.36 o
-2 3 1 12512.80 12733.29 468.80 o
-1 3 1 98589.07 111875.76 2645.23 o
0 3 1 4536.76 4911.46 561.32 o
2 3 1 12291.65 12627.24 857.44 o
3 3 1 32947.41 33929.96 1389.27 o
4 3 1 2253.80 2171.45 301.86 o
5 3 1 5318.25 4640.24 538.87 o
6 3 1 2385.12 2301.06 483.14 o
7 3 1 1451.99 2285.84 545.55 o
8 3 1 276.96 67.27 471.61 o
-9 4 1 353.47 247.33 897.80 o
-8 4 1 1160.01 1116.84 557.76 o
-7 4 1 2523.45 2450.77 588.60 o
-6 4 1 4860.68 4568.45 632.72 o
-5 4 1 615.16 682.99 359.57 o
-4 4 1 9800.61 9255.10 537.82 o
-3 4 1 4067.71 4448.22 365.26 o
-2 4 1 11993.52 13494.28 1175.12 o
3 4 1 4042.73 3815.95 607.25 o
4 4 1 10249.62 10318.74 941.26 o
5 4 1 626.10 485.33 564.92 o
6 4 1 4883.08 5159.50 1111.99 o
7 4 1 2708.72 2559.03 968.47 o
-8 5 1 2316.88 1331.56 933.93 o
-7 5 1 2412.25 2483.05 728.96 o
-6 5 1 852.59 1014.06 536.74 o
-5 5 1 16845.50 16906.94 1214.12 o
-4 5 1 10765.64 10646.59 861.54 o
4 5 1 10718.16 10943.46 1123.24 o
6 5 1 785.71 1014.66 709.04 o
7 5 1 2542.44 2578.33 965.89 o
1 0 2 10568.50 11235.65 735.34 o
2 0 2 90664.30 98514.74 1273.05 o
3 0 2 11825.03 13150.73 349.82 o
4 0 2 1353.94 1161.34 102.63 o
5 0 2 1317.98 1789.76 277.91 o
6 0 2 466.88 547.50 268.85 o
7 0 2 1623.36 1437.80 371.00 o
8 0 2 1345.62 1086.05 433.55 o
9 0 2 1072.73 1111.16 669.97 o
10 0 2 983.09 728.28 853.08 o
-9 1 2 216.81 119.36 524.73 o
-8 1 2 128.40 564.79 412.11 o
-7 1 2 1740.69 1836.37 433.32 o
-6 1 2 428.53 384.33 295.63 o
-5 1 2 14418.43 14888.76 758.69 o
-4 1 2 3957.27 3756.50 224.60 o
-2 1 2 5963.35 5875.28 219.62 o
-1 1 2 37522.63 38308.23 460.29 o
0 1 2 14730.56 15230.47 516.33 o
1 1 2 36946.71 37836.18 680.71 o
2 1 2 5889.33 5741.22 297.80 o
3 1 2 1938.73 2776.17 501.85 o
4 1 2 4402.57 4078.20 212.10 o
5 1 2 14462.27 13631.73 591.96 o
6 1 2 409.11 456.89 260.98 o
7 1 2 1859.54 2091.62 389.81 o
8 1 2 128.28 284.99 389.13 o
9 1 2 199.25 -148.90 698.15 o
10 1 2 755.87 691.85 1094.99 o
-9 2 2 1250.92 1448.61 599.70 o
-8 2 2 3460.73 3783.20 569.48 o
-7 2 2 2648.22 2118.28 450.10 o
-6 2 2 13672.17 14473.96 758.47 o
-5 2 2 5505.88 6446.20 532.36 o
-4 2 2 30234.04 30285.68 758.74 o
-3 2 2 16164.27 16372.56 390.85 o
-2 2 2 20414.07 19757.23 365.98 o
-1 2 2 5009.17 4989.55 200.30 o
0 2 2 9968.83 9376.60 212.33 o
1 2 2 5157.92 4550.64 810.03 o
2 2 2 18770.22 16498.13 2337.46 o
3 2 2 16424.64 16192.72 438.94 o
4 2 2 30183.25 27260.83 3434.59 o
5 2 2 5603.82 5451.60 483.73 o
6 2 2 13506.28 12847.51 698.83 o
7 2 2 2788.80 2288.57 472.77 o
8 2 2 3309.10 3013.39 662.27 o
9 2 2 1284.45 782.26 993.14 o
-9 3 2 264.17 -132.85 710.27 o
-8 3 2 2892.00 2594.35 584.21 o
-7 3 2 476.69 173.79 391.66 o
-6 3 2 3362.34 3268.77 489.93 o
-5 3 2 943.00 1092.19 318.07 o
-4 3 2 8523.40 8072.88 431.10 o
-3 3 2 5032.45 5098.65 276.01 o
-2 3 2 24919.80 26131.83 681.60 o
-1 3 2 11315.80 10664.26 353.14 o
0 3 2 13945.05 14365.66 415.04 o
1 3 2 10844.08 10258.08 451.52 o
2 3 2 24367.54 24374.56 715.78 o
3 3 2 5072.50 5315.77 390.21 o
4 3 2 8220.61 7477.50 560.59 o
5 3 2 911.14 760.73 374.26 o
6 3 2 3210.85 3151.11 639.22 o
7 3 2 548.71 12.98 716.88 o
8 3 2 2898.24 4991.82 1250.90 o
-9 4 2 1830.15 1813.04 822.28 o
-8 4 2 1218.21 1124.59 700.40 o
-7 4 2 3679.21 3914.23 680.81 o
-6 4 2 6072.97 5850.72 707.01 o
-5 4 2 410.82 519.72 352.78 o
-4 4 2 6445.36 6477.04 460.49 o
-3 4 2 18996.83 19343.91 705.91 o
-2 4 2 12980.56 13255.70 391.23 o
-1 4 2 5076.87 5306.07 383.83 o
0 4 2 23671.19 24003.07 966.84 o
1 4 2 4499.99 4385.90 435.38 o
2 4 2 13231.40 13189.89 755.08 o
3 4 2 20156.30 20518.42 1297.28 o
4 4 2 6612.95 6641.34 626.68 o
5 4 2 495.26 -1032.10 1392.56 o
6 4 2 6318.91 6083.92 1221.05 o
7 4 2 3722.01 4417.08 1156.37 o
-9 5 2 230.18 3426.37 1193.76 o
-8 5 2 657.73 1261.49 691.95 o
-7 5 2 1111.94 941.82 613.96 o
-6 5 2 607.09 588.66 434.05 o
-5 5 2 5557.17 6094.46 643.65 o
-4 5 2 19992.44 19480.76 798.85 o
-3 5 2 1795.03 1823.87 287.15 o
-2 5 2 6672.20 7957.28 693.47 o
-1 5 2 9373.67 10912.61 1097.09 o
0 5 2 20946.29 22994.38 1525.47 o
1 5 2 8785.64 8827.26 953.75 o
2 5 2 6661.48 7569.46 896.88 o
3 5 2 1783.82 1312.21 481.61 o
4 5 2 19854.61 20014.84 1480.48 o
5 5 2 5153.82 3447.56 2796.68 o
6 5 2 637.77 331.26 626.52 o
7 5 2 1192.23 945.24 793.46 o
-7 6 2 119.23 889.48 830.60 o
-6 6 2 1459.04 664.49 766.33 o
-5 6 2 17.53 173.67 425.72 o
-4 6 2 2045.17 1507.90 401.69 o
4 6 2 1911.21 1788.73 676.61 o
5 6 2 11.23 559.62 434.51 o
6 6 2 1508.97 1526.27 842.02 o
7 6 2 99.87 -148.15 715.66 o
2 0 3 6048.87 5691.39 512.96 o
3 0 3 8308.38 8887.83 501.32 o
4 0 3 5143.83 4886.15 293.32 o
5 0 3 12014.75 12152.86 570.75 o
6 0 3 453.54 273.52 256.54 o
7 0 3 5493.19 6054.15 687.77 o
8 0 3 68.05 491.56 464.49 o
9 0 3 6648.93 6808.07 986.60 o
-9 1 3 1200.75 1579.56 715.90 o
-8 1 3 961.38 703.54 425.09 o
-7 1 3 525.24 1149.31 397.76 o
-6 1 3 2110.23 1919.08 371.24 o
-5 1 3 8669.68 8455.65 598.35 o
-4 1 3 155.95 213.11 129.16 o
-3 1 3 48351.68 49785.05 1084.13 o
-2 1 3 39676.41 40768.07 1122.99 o
-1 1 3 9718.88 9828.31 374.30 o
0 1 3 4854.36 4078.51 334.60 o
1 1 3 9584.03 9639.08 512.55 o
2 1 3 39063.70 40568.35 1127.07 o
3 1 3 48231.44 49914.35 1330.41 o
4 1 3 65.56 49.36 111.71 o
5 1 3 8731.92 7901.73 399.62 o
6 1 3 2041.86 1613.58 345.68 o
7 1 3 610.50 911.90 384.49 o
8 1 3 856.35 1027.00 542.81 o
9 1 3 1059.51 563.00 978.23 o
-9 2 3 413.97 43.70 734.57 o
-8 2 3 1115.67 1080.26 515.31 o
-7 2 3 2355.95 2082.33 513.15 o
-6 2 3 18486.71 18288.15 958.12 o
-5 2 3 4713.50 5013.63 488.23 o
-4 2 3 4019.31 3873.25 559.85 o
-3 2 3 16674.14 16422.48 415.69 o
-2 2 3 16634.98 16129.08 386.54 o
-1 2 3 10620.34 9851.63 393.21 o
0 2 3 3938.19 4071.06 215.19 o
1 2 3 10507.92 10185.12 426.71 o
2 2 3 16268.50 16168.28 412.28 o
3 2 3 17104.31 16679.05 478.52 o
4 2 3 3854.27 2826.33 734.02 o
5 2 3 4589.90 4594.27 646.03 o
6 2 3 18559.21 16460.58 869.14 o
7 2 3 2382.91 1814.03 535.67 o
8 2 3 1041.76 1281.06 3083.34 o
-9 3 3 110.03 161.75 778.71 o
-8 3 3 1797.83 2093.24 802.59 o
-7 3 3 1110.77 1183.82 457.64 o
-6 3 3 787.71 4634.35 1467.22 o
-5 3 3 123.44 742.99 309.69 o
-4 3 3 4258.58 4328.91 306.74 o
-3 3 3 572.59 516.43 125.19 o
-2 3 3 3643.89 4490.35 316.95 o
-1 3 3 91341.97 86550.06 934.05 o
0 3 3 913.89 910.19 85.15 o
1 3 3 90915.09 86643.59 1124.65 o
2 3 3 3554.06 4679.91 314.56 o
3 3 3 408.62 344.69 127.61 o
4 3 3 4202.26 81947.66 34690.43 o
5 3 3 97.54 773.22 389.28 o
6 3 3 882.68 562.05 1507.03 o
7 3 3 1099.93 1256.25 868.95 o
-9 4 3 149.12 396.30 733.47 o
-8 4 3 1229.87 880.15 727.51 o
-7 4 3 306.70 348.35 584.64 o
-6 4 3 3946.13 4593.45 547.32 o
-5 4 3 15030.53 16341.69 958.80 o
-4 4 3 1925.20 1697.33 298.57 o
-3 4 3 3833.39 3695.57 263.35 o
-2 4 3 4277.73 4148.40 224.55 o
-1 4 3 5702.90 5281.24 295.91 o
0 4 3 29291.59 27861.40 636.83 o
1 4 3 5509.66 4976.65 386.44 o
2 4 3 4260.74 4066.88 364.23 o
3 4 3 3695.75 3427.46 370.63 o
4 4 3 1904.39 1470.77 671.75 o
5 4 3 15132.48 12699.21 8848.38 o
6 4 3 4053.80 4095.10 1069.99 o
7 4 3 354.75 224.30 726.70 o
-9 5 3 124.33 671.14 1042.46 o
-8 5 3 13.14 314.54 649.18 o
-7 5 3 9637.71 9175.40 1148.03 o
-6 5 3 2406.04 2658.34 709.35 o
-5 5 3 13802.82 15071.86 939.48 o
-4 5 3 170.19 214.28 235.48 o
-3 5 3 2862.33 2966.28 291.31 o
-2 5 3 13348.77 13204.64 473.55 o
-1 5 3 8000.91 8051.42 446.02 o
0 5 3 16.90 83.50 128.15 o
1 5 3 8085.46 7810.89 524.15 o
2 5 3 13037.64 13352.44 855.76 o
3 5 3 2534.15 2630.78 463.61 o
4 5 3 101.57 39.34 311.43 o
5 5 3 13296.53 10935.51 7297.74 o
6 5 3 2422.76 2299.12 890.84 o
7 5 3 9531.98 9491.45 1605.26 o
-8 6 3 196.26 10.46 845.31 o
-7 6 3 2226.55 2323.98 744.51 o
-6 6 3 1420.93 2440.92 730.93 o
-5 6 3 1194.43 1598.68 569.77 o
-4 6 3 6928.21 7119.44 573.26 o
-3 6 3 10206.72 10582.40 640.40 o
-2 6 3 4277.03 4479.61 590.21 o
-1 6 3 3980.24 4086.49 441.16 o
0 6 3 17835.29 19472.08 1092.55 o
1 6 3 3954.46 3398.56 505.90 o
2 6 3 4230.37 3817.64 766.80 o
3 6 3 9749.07 9523.95 1152.62 o
4 6 3 7022.81 7407.65 1093.62 o
5 6 3 1215.31 2398.38 876.09 o
6 6 3 1437.26 1373.93 871.82 o
7 6 3 2415.74 2837.66 1111.53 o
-6 7 3 272.40 244.38 779.95 o
-5 7 3 4900.81 5096.21 1227.41 o
-4 7 3 8505.14 9671.56 1012.81 o
-3 7 3 16261.13 20876.97 1376.51 o
2 7 3 498.14 83.75 443.64 o
3 7 3 16760.07 18602.15 1700.42 o
4 7 3 8604.55 8841.74 1265.92 o
5 7 3 4832.71 5748.40 1075.80 o
6 7 3 278.99 -115.72 729.53 o
3 0 4 11382.61 12310.24 1287.79 o
4 0 4 11968.75 12483.19 545.86 o
5 0 4 93.39 207.89 319.49 o
6 0 4 8300.82 7816.26 671.92 o
7 0 4 105.83 197.10 377.84 o
8 0 4 142.62 412.78 516.07 o
9 0 4 370.41 287.14 912.13 o
-9 1 4 301.04 439.55 697.18 o
-8 1 4 997.84 917.02 582.77 o
-7 1 4 1227.26 1147.05 445.64 o
-6 1 4 1594.21 2245.25 530.75 o
-5 1 4 2322.16 2277.82 457.54 o
-4 1 4 5665.43 5357.07 418.29 o
-3 1 4 7032.81 7883.10 453.97 o
-2 1 4 37160.72 39708.92 1083.02 o
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0 1 4 484.02 308.00 216.44 o
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3 1 4 6894.38 7779.09 618.67 o
4 1 4 5552.41 5507.58 570.30 o
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5 2 4 3756.50 3921.72 441.83 o
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8 2 4 1320.24 1416.67 3020.06 o
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-8 3 4 802.61 502.61 710.85 o
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-3 3 4 1824.88 2001.16 204.85 o
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0 3 4 6571.61 6488.81 390.83 o
1 3 4 189.31 75.39 105.99 o
2 3 4 32668.59 29249.10 4411.77 o
3 3 4 1974.25 1934.75 313.58 o
4 3 4 1451.09 1489.84 226.40 o
5 3 4 2717.77 3086.15 431.12 o
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3 4 4 12005.54 9885.96 2064.77 o
4 4 4 3336.17 2582.54 663.47 o
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-9 5 4 919.22 1323.44 1200.93 o
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