#------------------------------------------------------------------------------
#$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $
#$Revision: 181877 $
#$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105882.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_2105882
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_length_a                   6.9234
_cell_length_b                   11.3268
_cell_length_c                   11.0891
_exptl_crystal_F_000             704.00
_reflns_d_resolution_high        0.9304
_cod_data_source_file            xk5015cmpd_1_76.8_kbarsup10.hkl
_cod_data_source_block           cmpd_1_76.8_kbar
#BEGIN Tags that were not found in dictionaries:
_shelx_title
' S3PDC8 in P 21 21 21  - 76.8 kbar- b/c swapped'
_shelx_refln_list_code           4
_shelx_f_calc_maximum            160.56
_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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 3581.16 3613.06 84.40 o
4 0 0 3304.12 3248.85 170.02 o
1 1 0 4843.02 4943.34 84.33 o
2 1 0 93.16 81.04 10.87 o
3 1 0 884.53 1013.35 40.89 o
4 1 0 12499.10 11686.08 254.48 o
5 1 0 361.58 432.67 74.17 o
0 2 0 18720.15 17133.76 209.48 o
1 2 0 1077.72 1022.15 35.05 o
2 2 0 3822.60 4089.41 91.12 o
3 2 0 14032.25 13196.81 218.20 o
4 2 0 3454.38 3254.17 125.28 o
5 2 0 9014.51 9199.20 302.12 o
6 2 0 4450.12 3911.69 223.11 o
1 3 0 6131.05 5528.53 78.91 o
2 3 0 2.54 7.22 5.24 o
3 3 0 13734.75 14049.16 260.41 o
4 3 0 23.52 -3.20 19.45 o
5 3 0 54.23 41.65 43.95 o
6 3 0 468.76 589.99 106.80 o
0 4 0 45.60 65.94 12.13 o
1 4 0 14607.08 14853.24 164.21 o
2 4 0 6306.77 6825.70 100.52 o
3 4 0 6311.81 5959.81 141.67 o
4 4 0 79.43 53.93 22.90 o
5 4 0 8331.59 8285.13 342.29 o
6 4 0 400.54 343.24 87.95 o
7 4 0 1310.14 1364.73 256.43 o
1 5 0 7301.31 7344.39 109.97 o
2 5 0 1775.48 1582.99 53.53 o
3 5 0 741.66 755.83 66.90 o
4 5 0 818.52 764.71 69.76 o
5 5 0 5.18 59.91 52.50 o
6 5 0 4776.87 5258.24 462.49 o
0 6 0 24434.59 20293.44 486.87 o
1 6 0 578.72 635.82 38.68 o
2 6 0 13637.93 13017.89 214.58 o
3 6 0 128.89 132.53 30.89 o
4 6 0 145.46 114.18 33.78 o
5 6 0 2.06 -1.32 36.95 o
6 6 0 2584.47 3448.14 383.33 o
1 7 0 1276.33 1474.93 56.96 o
2 7 0 938.38 856.22 67.40 o
3 7 0 686.99 806.21 80.38 o
4 7 0 3503.46 3458.88 146.75 o
5 7 0 589.46 650.15 90.29 o
0 8 0 8324.11 8392.85 284.96 o
1 8 0 8411.37 8562.63 159.63 o
2 8 0 227.44 236.15 41.98 o
3 8 0 3902.54 3944.02 149.66 o
4 8 0 906.67 988.31 92.72 o
5 8 0 6840.16 7237.98 319.53 o
1 9 0 2299.79 2341.57 109.17 o
2 9 0 278.01 245.45 50.11 o
3 9 0 2841.21 2903.11 136.85 o
4 9 0 767.27 768.51 91.21 o
0 10 0 1254.61 1243.88 128.83 o
1 10 0 2052.88 1958.26 157.48 o
2 10 0 2332.21 2169.77 173.04 o
3 10 0 4255.17 3738.83 314.54 o
1 11 0 1896.22 1756.60 172.79 o
2 11 0 129.26 82.57 99.77 o
3 11 0 1312.26 788.88 251.67 o
0 12 0 12171.03 12200.01 755.54 o
1 0 1 3171.40 3442.24 117.84 o
2 0 1 6441.87 6528.98 101.83 o
3 0 1 2162.22 2103.43 44.15 o
4 0 1 2884.05 2956.07 121.22 o
5 0 1 9365.37 8096.56 612.37 o
-5 1 1 1497.85 1933.13 178.18 o
-4 1 1 7940.24 7658.36 245.32 o
-3 1 1 6429.63 6162.15 133.09 o
-2 1 1 1948.71 2150.65 70.48 o
-1 1 1 17909.28 17948.04 304.95 o
1 1 1 18030.95 18559.31 300.28 o
2 1 1 1992.37 1984.47 49.85 o
3 1 1 6296.06 6254.55 108.56 o
4 1 1 7907.07 7729.52 177.12 o
5 1 1 1409.81 1481.95 141.76 o
-6 2 1 133.48 123.57 81.02 o
-5 2 1 2003.78 2074.36 191.24 o
-4 2 1 3954.23 3816.01 191.79 o
-3 2 1 581.40 552.39 41.80 o
-2 2 1 2099.71 2142.68 74.67 o
-1 2 1 13956.02 12227.20 590.28 o
0 2 1 7111.42 6939.79 263.56 o
1 2 1 13681.19 12379.73 236.67 o
2 2 1 1866.94 2097.41 67.02 o
3 2 1 659.11 718.95 34.01 o
4 2 1 3913.30 3853.28 127.74 o
5 2 1 2052.36 2152.05 159.58 o
6 2 1 110.56 122.55 105.99 o
-6 3 1 2619.16 2401.94 187.85 o
-5 3 1 4310.46 4487.50 249.06 o
-4 3 1 13338.73 12469.23 301.81 o
-3 3 1 9611.39 9299.15 221.30 o
-2 3 1 12947.30 14016.11 204.08 o
-1 3 1 4754.78 4807.52 86.05 o
0 3 1 117.88 164.06 16.64 o
1 3 1 4731.43 4835.48 121.66 o
2 3 1 12964.28 13824.71 229.47 o
3 3 1 9619.84 9055.35 163.55 o
4 3 1 13214.20 12603.34 219.90 o
5 3 1 4101.75 3731.59 199.30 o
6 3 1 2630.37 2320.06 202.86 o
-7 4 1 2129.56 1809.59 302.48 o
-6 4 1 1837.16 1581.70 166.43 o
-5 4 1 727.19 508.69 106.45 o
-4 4 1 2779.91 2711.35 212.05 o
-3 4 1 765.98 865.24 65.54 o
-2 4 1 3269.41 3016.75 92.66 o
-1 4 1 7563.96 7884.30 114.05 o
0 4 1 1425.42 1596.27 44.63 o
1 4 1 7365.03 7874.70 114.09 o
2 4 1 3249.89 3051.77 80.57 o
3 4 1 744.61 912.81 58.63 o
4 4 1 2860.87 2532.87 173.35 o
5 4 1 644.49 658.48 100.92 o
6 4 1 1893.71 1691.14 265.56 o
-6 5 1 1293.25 1417.94 167.19 o
-5 5 1 1441.26 1246.30 135.75 o
-4 5 1 2616.51 3000.41 153.21 o
-3 5 1 10896.57 11262.86 244.46 o
-2 5 1 11485.92 11669.11 200.22 o
-1 5 1 10060.24 10212.61 160.84 o
0 5 1 79.07 80.32 13.42 o
1 5 1 10072.45 10156.23 127.38 o
2 5 1 11455.42 11661.31 182.33 o
3 5 1 10996.17 11050.75 209.78 o
4 5 1 2478.52 3236.50 115.13 o
5 5 1 1527.07 1289.48 147.30 o
6 5 1 1283.26 1566.99 180.87 o
-6 6 1 2004.73 2203.10 322.06 o
-5 6 1 3085.93 2832.34 206.99 o
-4 6 1 1073.46 1090.48 106.38 o
-3 6 1 1305.69 1298.78 82.80 o
-2 6 1 6332.96 6268.62 120.72 o
-1 6 1 2564.96 2276.83 73.98 o
0 6 1 487.91 490.57 31.90 o
1 6 1 2570.75 2472.60 71.55 o
2 6 1 6194.44 6290.01 145.71 o
3 6 1 1508.07 1777.98 90.23 o
4 6 1 1076.93 1167.07 81.37 o
5 6 1 2978.99 2799.81 213.58 o
6 6 1 2042.47 2415.60 327.88 o
-5 7 1 1116.39 1271.81 138.58 o
-4 7 1 650.72 567.47 81.77 o
-3 7 1 1235.13 1266.64 89.48 o
-2 7 1 8807.27 8928.13 202.63 o
-1 7 1 15179.80 15041.37 207.93 o
0 7 1 3283.49 2688.09 81.43 o
1 7 1 14860.47 14900.87 219.80 o
2 7 1 8857.13 8834.42 194.52 o
3 7 1 1305.11 1393.86 100.20 o
4 7 1 717.85 652.21 83.51 o
5 7 1 1086.09 1088.54 132.76 o
-5 8 1 2101.38 2273.23 316.24 o
-4 8 1 938.84 1006.06 127.96 o
-3 8 1 741.85 680.77 73.00 o
-2 8 1 1428.43 1438.17 92.66 o
-1 8 1 1588.85 1524.94 71.38 o
0 8 1 3350.47 2940.84 106.67 o
1 8 1 1619.22 1775.88 79.15 o
2 8 1 1416.31 1415.51 88.11 o
3 8 1 780.52 767.17 72.32 o
4 8 1 911.87 1134.80 112.10 o
5 8 1 2113.86 2083.15 195.40 o
-4 9 1 9270.03 9600.64 360.86 o
-3 9 1 525.23 411.83 73.76 o
-2 9 1 2386.64 2578.82 122.19 o
-1 9 1 229.72 242.75 40.74 o
0 9 1 578.83 587.49 62.41 o
1 9 1 212.66 255.86 49.94 o
2 9 1 2298.58 2422.81 116.82 o
3 9 1 515.79 582.99 77.16 o
4 9 1 9343.28 10065.48 302.94 o
-3 10 1 2037.79 1837.03 158.53 o
-2 10 1 224.64 188.34 113.26 o
-1 10 1 1138.65 1204.57 126.92 o
0 10 1 6739.00 6132.32 185.91 o
1 10 1 1019.05 1054.37 119.45 o
2 10 1 284.50 307.13 85.69 o
3 10 1 1982.17 1882.77 146.23 o
-3 11 1 794.69 477.67 151.37 o
-1 11 1 6869.17 6005.13 458.35 o
0 11 1 1655.09 1558.96 163.31 o
1 11 1 6915.48 6584.13 360.03 o
2 11 1 2438.33 2647.69 371.29 o
0 12 1 330.20 408.86 157.72 o
3 0 2 1529.02 1372.90 77.83 o
4 0 2 5.67 9.73 18.94 o
-5 1 2 5038.68 5221.14 247.26 o
-4 1 2 83.03 85.72 33.52 o
-3 1 2 5432.11 5378.26 188.01 o
-2 1 2 6065.39 5804.33 219.12 o
2 1 2 6339.16 6602.26 191.47 o
3 1 2 5493.41 5209.44 169.29 o
4 1 2 69.06 92.36 57.43 o
5 1 2 4858.69 4818.24 378.96 o
-5 2 2 1683.14 1579.91 160.32 o
-4 2 2 6554.59 6592.32 248.99 o
-3 2 2 3321.04 3332.56 119.28 o
-2 2 2 10655.24 10870.85 245.30 o
-1 2 2 1151.02 1088.98 94.48 o
1 2 2 1262.06 1198.27 90.24 o
2 2 2 10858.79 11380.29 217.19 o
3 2 2 3381.56 3380.91 90.99 o
4 2 2 6406.47 6323.50 241.95 o
5 2 2 1705.45 1463.29 253.26 o
-6 3 2 756.36 732.48 145.68 o
-5 3 2 3.73 31.68 40.00 o
-4 3 2 3119.39 3185.21 144.51 o
-3 3 2 514.70 443.63 80.24 o
-2 3 2 25780.99 25797.01 445.49 o
-1 3 2 1026.55 1118.35 94.48 o
0 3 2 6402.43 6145.09 179.97 o
1 3 2 992.47 1136.83 109.36 o
2 3 2 25686.39 24214.06 551.34 o
3 3 2 491.08 490.87 89.87 o
4 3 2 3219.62 3570.45 120.66 o
5 3 2 3.40 -13.69 29.34 o
6 3 2 835.20 854.78 242.41 o
-6 4 2 6884.91 6589.54 362.11 o
-5 4 2 679.39 711.65 117.17 o
-4 4 2 4380.10 4272.56 161.07 o
-3 4 2 620.64 459.49 56.79 o
-2 4 2 10715.24 11263.89 261.01 o
-1 4 2 12110.62 12387.15 290.50 o
0 4 2 11990.59 10935.59 344.07 o
1 4 2 11820.19 12360.61 251.04 o
2 4 2 10862.64 11245.84 338.92 o
3 4 2 612.19 487.32 54.57 o
4 4 2 4432.94 4335.96 153.66 o
5 4 2 682.95 581.17 190.30 o
6 4 2 6985.70 7699.34 592.52 o
-6 5 2 317.33 245.40 95.95 o
-5 5 2 2058.63 1952.50 195.09 o
-4 5 2 672.03 792.92 97.91 o
-3 5 2 10269.17 10914.14 279.01 o
-2 5 2 6639.01 6959.15 239.77 o
-1 5 2 421.04 611.58 119.57 o
0 5 2 631.80 943.79 112.71 o
1 5 2 376.68 505.67 50.06 o
2 5 2 6624.69 6883.66 227.46 o
3 5 2 10534.42 11195.30 232.94 o
4 5 2 684.99 705.52 68.00 o
5 5 2 1929.33 2062.30 176.89 o
6 5 2 293.61 324.41 102.31 o
-6 6 2 2194.44 2185.10 300.63 o
-5 6 2 402.34 389.63 97.82 o
-4 6 2 492.88 446.08 69.82 o
-3 6 2 1397.26 1437.72 110.09 o
-2 6 2 1812.12 2110.30 127.91 o
-1 6 2 18542.22 18486.22 499.37 o
0 6 2 1341.78 1491.39 79.41 o
1 6 2 18473.88 18451.28 341.03 o
2 6 2 1847.46 2037.87 104.30 o
3 6 2 1470.99 1639.89 97.04 o
4 6 2 472.65 454.95 62.15 o
5 6 2 405.42 513.46 141.29 o
-5 7 2 1610.16 1753.14 146.29 o
-4 7 2 1496.55 1517.34 132.95 o
-3 7 2 8901.95 9375.55 281.10 o
-2 7 2 708.05 682.56 82.27 o
-1 7 2 1058.03 1066.21 110.96 o
0 7 2 7245.77 9197.61 293.72 o
1 7 2 1119.57 1154.28 82.44 o
2 7 2 786.74 652.40 67.19 o
3 7 2 8788.10 9575.30 256.72 o
4 7 2 1550.01 1608.06 116.62 o
5 7 2 1541.36 1715.73 223.89 o
-5 8 2 941.12 744.91 138.42 o
-4 8 2 5239.70 5015.16 257.16 o
-3 8 2 2767.65 2677.07 146.01 o
-2 8 2 2653.72 2756.64 140.76 o
-1 8 2 4781.54 4354.55 213.66 o
0 8 2 8032.18 6951.68 284.17 o
1 8 2 4699.56 4739.67 188.55 o
2 8 2 2575.19 2538.91 165.82 o
3 8 2 2836.52 2990.98 148.23 o
4 8 2 5181.80 5767.16 213.94 o
5 8 2 899.40 1111.71 136.85 o
-4 9 2 855.70 670.38 120.66 o
-3 9 2 1132.45 1326.78 139.04 o
-2 9 2 2544.27 2554.57 187.53 o
-1 9 2 1150.10 1221.84 161.56 o
0 9 2 4741.47 4667.37 194.22 o
1 9 2 1078.85 962.00 109.12 o
2 9 2 2549.78 2785.64 171.54 o
3 9 2 1168.84 972.67 105.49 o
4 9 2 842.20 747.43 159.51 o
-3 10 2 2511.75 2623.10 466.42 o
-2 10 2 1843.28 1849.81 281.84 o
-1 10 2 1049.87 1356.47 142.17 o
0 10 2 2176.31 2425.71 171.11 o
1 10 2 1065.29 1390.03 175.61 o
2 10 2 1828.50 1876.87 207.69 o
3 10 2 2476.95 3027.32 238.88 o
-1 11 2 479.20 246.38 132.05 o
0 11 2 1278.31 1423.32 154.54 o
1 11 2 437.74 473.36 121.51 o
3 0 3 290.18 200.59 75.95 o
4 0 3 5745.51 6198.85 293.48 o
-5 1 3 2545.71 2943.29 220.71 o
-4 1 3 900.41 847.10 121.73 o
-3 1 3 5840.84 7986.20 393.78 o
-5 2 3 2647.80 2721.82 190.49 o
-4 2 3 183.40 215.96 58.75 o
4 2 3 136.84 141.58 80.71 o
5 2 3 2574.34 2337.54 321.27 o
-6 3 3 899.10 1346.11 367.84 o
-5 3 3 3904.35 3766.98 256.83 o
-4 3 3 622.50 473.52 121.92 o
-3 3 3 18881.59 17386.89 629.04 o
-2 3 3 1710.64 1795.03 152.17 o
2 3 3 1776.02 1893.21 140.79 o
3 3 3 18894.27 18384.04 600.46 o
4 3 3 577.77 618.99 150.05 o
5 3 3 4033.36 3502.73 341.12 o
6 3 3 926.17 1283.75 292.42 o
-6 4 3 634.49 1169.40 201.70 o
-5 4 3 614.36 904.46 176.12 o
-4 4 3 888.22 1105.20 102.50 o
-3 4 3 3507.19 3174.32 217.27 o
-2 4 3 2246.61 2047.23 156.66 o
-1 4 3 7676.66 7182.77 325.24 o
1 4 3 7904.20 7220.88 300.36 o
2 4 3 2269.05 2168.43 160.63 o
3 4 3 3493.02 3197.08 215.41 o
4 4 3 883.95 1001.83 131.39 o
5 4 3 652.83 563.94 167.78 o
6 4 3 664.72 793.91 227.06 o
-6 5 3 1264.27 1626.15 328.55 o
-5 5 3 2996.96 3131.45 263.58 o
-4 5 3 12.81 2.35 19.74 o
-3 5 3 3402.32 3208.98 224.15 o
-2 5 3 3590.29 3916.09 228.65 o
-1 5 3 643.92 778.83 115.65 o
0 5 3 10137.78 10172.44 271.65 o
1 5 3 728.39 746.66 103.93 o
2 5 3 3588.97 3992.84 223.88 o
3 5 3 3324.38 3008.92 213.56 o
4 5 3 13.82 -19.43 15.27 o
5 5 3 3145.88 3070.84 321.53 o
6 5 3 1279.70 854.25 253.52 o
-5 6 3 534.95 888.30 144.49 o
-4 6 3 3482.14 3910.56 181.72 o
-3 6 3 5135.21 5368.42 306.71 o
-2 6 3 1182.93 1358.64 147.93 o
-1 6 3 87.82 100.83 45.78 o
0 6 3 745.32 1044.96 224.34 o
1 6 3 75.09 70.27 46.44 o
2 6 3 1093.41 903.83 118.66 o
3 6 3 5085.19 4900.16 273.42 o
4 6 3 3489.82 3389.63 320.51 o
5 6 3 537.47 457.56 165.40 o
-4 7 3 1400.23 1415.81 226.53 o
-3 7 3 1922.55 1990.86 226.00 o
-2 7 3 8273.16 9047.40 428.98 o
-1 7 3 193.20 179.96 46.57 o
0 7 3 6256.73 7420.43 260.46 o
1 7 3 179.12 220.76 46.70 o
2 7 3 8286.14 9220.10 287.25 o
3 7 3 1914.16 1877.80 125.62 o
4 7 3 1340.72 1469.99 130.77 o
5 7 3 1675.91 1475.88 301.95 o
-5 8 3 323.46 169.63 104.53 o
-4 8 3 625.13 815.61 188.95 o
-3 8 3 1390.59 1814.61 245.32 o
-2 8 3 1814.71 1908.82 220.18 o
-1 8 3 3737.50 3652.73 183.85 o
0 8 3 6808.26 7696.92 286.49 o
1 8 3 3866.95 3685.66 189.22 o
2 8 3 1718.88 1674.16 121.68 o
3 8 3 1360.16 1482.37 127.96 o
4 8 3 637.37 842.62 110.97 o
5 8 3 308.86 250.08 117.50 o
-4 9 3 290.99 333.97 144.76 o
-3 9 3 10067.10 10433.30 589.88 o
-2 9 3 108.58 193.42 66.81 o
-1 9 3 635.42 376.94 76.68 o
0 9 3 99.25 72.26 37.07 o
1 9 3 652.38 493.35 80.36 o
2 9 3 129.12 131.95 65.28 o
3 9 3 10031.85 10559.02 327.98 o
4 9 3 265.07 162.74 84.30 o
-3 10 3 473.48 257.49 168.31 o
-2 10 3 994.14 886.00 199.27 o
-1 10 3 3468.46 3806.07 186.65 o
0 10 3 2327.81 1961.03 269.98 o
1 10 3 3424.58 3396.95 239.91 o
2 10 3 977.22 1204.82 165.58 o
3 10 3 410.42 381.94 148.38 o
-1 11 3 203.28 165.13 113.00 o
0 11 3 9514.20 9399.96 335.19 o
1 11 3 236.67 303.59 97.46 o
-3 5 4 1909.51 1977.63 182.07 o
-2 5 4 2162.91 1832.87 157.72 o
2 5 4 2165.31 1413.42 158.52 o
3 5 4 1742.30 1535.42 179.95 o
-4 6 4 2619.27 2056.49 246.11 o
-3 6 4 2081.98 2074.22 196.10 o
-2 6 4 1100.15 1066.75 146.87 o
-1 6 4 3993.03 4051.59 251.14 o
1 6 4 4095.42 4384.76 254.85 o
2 6 4 1238.17 1209.39 138.67 o
3 6 4 2016.81 1695.53 181.54 o
4 6 4 2625.27 2217.66 234.20 o
-4 7 4 6597.32 6425.91 431.09 o
-3 7 4 97.33 287.92 100.30 o
-2 7 4 4296.25 4385.56 280.78 o
-1 7 4 1748.19 1513.19 178.37 o
2 7 4 4225.20 4021.42 251.40 o
3 7 4 110.81 177.04 73.04 o
4 7 4 6610.94 6887.40 304.56 o
-4 8 4 2155.04 1871.25 281.84 o
-3 8 4 2003.48 2420.10 265.70 o
-2 8 4 2013.86 1747.40 212.24 o
-1 8 4 2240.40 1986.10 219.38 o
1 8 4 2335.42 2123.44 185.77 o
2 8 4 2111.29 2012.03 199.54 o
3 8 4 1983.37 2324.09 165.60 o
4 8 4 2133.19 2574.74 223.24 o
-3 9 4 1066.94 1488.58 246.64 o
-2 9 4 1897.54 1883.42 243.47 o
-1 9 4 6039.39 6324.02 398.54 o
0 9 4 517.43 289.51 98.71 o
1 9 4 6091.42 6401.83 364.14 o
2 9 4 1912.97 2084.89 166.20 o
3 9 4 1068.32 1150.12 147.57 o
4 9 4 52.70 -23.82 69.33 o
-2 10 4 4094.40 3574.45 330.27 o
-1 10 4 3386.29 3303.12 211.58 o
0 10 4 586.62 365.73 124.91 o
1 10 4 3400.54 3240.62 212.84 o
2 10 4 4057.42 3233.07 386.37 o
0 11 4 588.88 293.22 153.49 o