#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105899.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_2105899 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1007 _cell_length_b 11.4239 _cell_length_c 11.9379 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.6997 _cod_data_source_file xk5015cmpd_3_50.0_kbarsup27.hkl _cod_data_source_block cmpd_3_50.0_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3pdpbr6 in P2(1)2(1)2(1) I19 50.0 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.82 _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 11732.37 11363.87 322.28 o 4 0 0 501.01 553.28 37.61 o 6 0 0 5459.50 4386.13 219.10 o 1 1 0 1538.90 1592.86 42.46 o 2 1 0 1543.62 1412.97 35.36 o 3 1 0 1349.82 1389.03 44.27 o 4 1 0 12962.85 14307.73 251.61 o 5 1 0 2356.92 2516.60 82.11 o 6 1 0 421.62 465.94 59.59 o 7 1 0 4039.44 4663.08 557.93 o 0 2 0 256.45 239.76 15.11 o 2 2 0 23668.32 24845.52 442.29 o 3 2 0 9192.93 9323.80 123.70 o 4 2 0 9820.96 9768.22 150.33 o 5 2 0 3666.49 4220.05 130.06 o 6 2 0 4890.88 4242.78 180.62 o 7 2 0 2372.63 2419.52 199.02 o 8 2 0 3294.36 2283.81 931.64 o 2 3 0 3212.52 3111.71 62.25 o 3 3 0 4580.54 4700.80 123.75 o 4 3 0 5545.08 5914.48 155.52 o 5 3 0 117.75 140.62 26.67 o 6 3 0 367.86 322.63 52.69 o 7 3 0 13.62 14.65 19.83 o 8 3 0 7564.70 7316.29 570.23 o 0 4 0 8804.23 8382.29 199.36 o 1 4 0 16319.31 16733.55 188.04 o 2 4 0 9921.55 9893.80 125.61 o 3 4 0 16942.40 18546.64 282.00 o 4 4 0 17888.84 17411.40 282.69 o 5 4 0 2511.23 3276.69 134.86 o 6 4 0 48.11 25.84 12.55 o 7 4 0 151.76 291.82 71.56 o 8 4 0 2321.42 2058.60 210.96 o 9 4 0 1526.71 1744.41 419.34 o 1 5 0 88.78 99.57 11.16 o 2 5 0 21832.78 21705.44 223.66 o 3 5 0 5567.49 5753.04 141.30 o 4 5 0 616.23 740.96 61.46 o 5 5 0 3247.21 3433.48 144.78 o 6 5 0 26.05 47.97 15.87 o 7 5 0 2161.67 2807.84 201.90 o 8 5 0 424.05 339.56 86.44 o 0 6 0 23839.81 24437.31 278.99 o 1 6 0 1104.07 996.98 39.78 o 2 6 0 10699.77 11381.48 168.57 o 3 6 0 1048.78 1326.86 80.29 o 4 6 0 1831.86 1788.81 100.38 o 5 6 0 2084.82 1688.61 105.89 o 6 6 0 42.56 132.11 31.93 o 7 6 0 2149.55 2958.85 194.27 o 8 6 0 397.12 198.79 71.64 o 9 6 0 2020.88 2009.77 686.09 o 1 7 0 7594.34 7541.52 121.51 o 2 7 0 15762.47 16227.92 219.88 o 3 7 0 4209.15 4225.54 139.72 o 4 7 0 584.19 685.99 65.32 o 5 7 0 993.19 969.82 83.69 o 6 7 0 579.48 546.82 68.16 o 7 7 0 78.74 34.10 28.97 o 8 7 0 1181.22 1179.36 233.56 o 0 8 0 4794.20 5703.78 161.52 o 1 8 0 541.26 647.61 38.93 o 2 8 0 265.70 210.69 27.01 o 3 8 0 4121.80 3825.19 141.84 o 4 8 0 860.33 895.84 78.03 o 5 8 0 836.00 735.41 75.47 o 6 8 0 21170.38 22041.93 473.22 o 7 8 0 268.13 508.85 107.78 o 8 8 0 945.51 839.95 203.07 o 1 9 0 5173.69 5097.85 139.78 o 2 9 0 7811.92 7587.42 182.45 o 3 9 0 2023.18 2118.33 119.67 o 4 9 0 75.24 82.18 23.86 o 5 9 0 126.09 142.92 34.15 o 6 9 0 343.41 284.45 56.54 o 7 9 0 36.73 95.89 47.98 o 8 9 0 283.82 298.01 175.37 o 0 10 0 3062.61 3310.72 141.89 o 1 10 0 5414.00 5502.12 155.56 o 2 10 0 721.96 823.07 67.58 o 3 10 0 1056.00 1105.30 90.77 o 4 10 0 856.40 871.53 83.49 o 5 10 0 4604.54 5513.79 221.14 o 6 10 0 1682.61 1681.83 189.87 o 7 10 0 3480.82 3043.55 272.15 o 1 11 0 19.37 26.49 7.89 o 2 11 0 7112.90 7010.39 221.98 o 3 11 0 2386.04 2339.96 139.52 o 4 11 0 147.29 167.01 37.02 o 5 11 0 184.72 228.72 53.20 o 6 11 0 144.67 147.27 53.75 o 7 11 0 1624.32 967.82 233.74 o 0 12 0 258.33 207.00 58.44 o 1 12 0 244.64 174.90 35.65 o 2 12 0 9711.37 11230.70 316.35 o 3 12 0 1782.87 1318.44 109.60 o 4 12 0 3602.45 3735.97 238.22 o 5 12 0 462.89 264.70 71.53 o 6 12 0 2958.23 2820.63 285.51 o 1 13 0 3218.54 2832.30 184.65 o 2 13 0 760.65 838.09 115.93 o 3 13 0 619.40 472.00 87.50 o 4 13 0 2705.09 2510.04 227.32 o 5 13 0 682.49 500.33 120.62 o 0 14 0 1953.32 2853.50 269.14 o 1 14 0 1762.32 1873.76 270.49 o 2 14 0 132.78 351.85 117.84 o 3 14 0 72.20 21.50 26.17 o 4 14 0 1121.62 1063.28 176.44 o 1 15 0 155.57 86.48 59.79 o 2 15 0 674.13 570.52 155.40 o 1 16 0 3.51 -3.29 16.84 o 2 0 1 665.86 522.73 30.49 o 3 0 1 6526.62 6745.96 210.12 o 4 0 1 6461.90 6374.96 116.37 o 5 0 1 2618.11 2428.49 95.40 o 6 0 1 6785.79 7733.41 326.70 o 7 0 1 296.36 331.88 142.71 o -7 1 1 10095.10 9256.20 630.53 o -6 1 1 1600.87 1675.92 140.66 o -5 1 1 20386.22 20320.77 305.34 o -4 1 1 16268.36 16791.77 306.75 o -3 1 1 589.10 511.88 29.53 o -2 1 1 2937.60 3375.59 82.58 o -1 1 1 17317.93 14091.09 415.75 o 2 1 1 2721.08 3082.59 92.05 o 3 1 1 932.77 855.34 39.68 o 4 1 1 16246.11 17148.58 324.36 o 5 1 1 23810.35 23272.77 507.24 o 6 1 1 1542.79 1556.40 134.35 o -7 2 1 1852.31 1876.99 204.35 o -6 2 1 308.74 317.58 62.36 o -5 2 1 1557.85 1533.93 74.62 o -4 2 1 8046.04 8575.97 154.73 o -3 2 1 9878.27 10154.59 172.39 o -2 2 1 1597.10 1661.26 73.01 o -1 2 1 4357.33 4667.83 112.19 o 0 2 1 19078.62 13775.04 437.53 o 1 2 1 3641.54 3750.38 183.03 o 2 2 1 1928.55 2040.21 81.26 o 3 2 1 11248.55 11644.04 301.94 o 4 2 1 8755.70 9380.58 165.39 o 5 2 1 1362.99 1372.91 72.17 o 6 2 1 187.91 119.23 38.14 o 7 2 1 1935.72 2329.54 275.30 o 8 2 1 224.69 642.71 137.99 o -8 3 1 327.24 249.10 106.94 o -7 3 1 652.32 1165.96 164.65 o -6 3 1 3433.40 3617.52 174.87 o -5 3 1 4744.38 5149.86 173.28 o -4 3 1 2637.83 2492.11 78.98 o -3 3 1 25101.04 24672.54 335.09 o -2 3 1 13465.68 13808.36 197.87 o 0 3 1 4657.84 4692.65 128.16 o 2 3 1 12719.36 12599.57 213.86 o 3 3 1 25528.87 25924.63 495.87 o 4 3 1 2382.31 2569.39 82.84 o 5 3 1 4889.37 5259.77 177.30 o 6 3 1 3456.49 3467.99 192.28 o 7 3 1 578.96 1019.57 149.12 o 8 3 1 349.60 501.73 259.55 o -8 4 1 1672.24 1818.42 236.21 o -7 4 1 2112.90 2369.54 237.57 o -6 4 1 3139.37 3629.10 167.89 o -5 4 1 4087.72 4111.76 161.97 o -4 4 1 9299.30 9929.23 215.61 o -3 4 1 309.25 377.79 28.29 o -2 4 1 8769.48 8595.19 169.37 o -1 4 1 14401.51 14158.75 192.53 o 0 4 1 7162.37 7420.58 119.35 o 1 4 1 13917.81 13597.74 192.43 o 2 4 1 9639.42 8220.80 372.13 o 3 4 1 230.13 281.65 23.47 o 4 4 1 10474.85 11605.80 235.52 o 5 4 1 4170.09 3947.19 150.80 o 6 4 1 3378.52 3518.28 167.37 o 7 4 1 2294.81 2594.24 243.81 o 8 4 1 1372.14 1611.98 264.04 o 9 4 1 592.44 757.29 288.20 o -9 5 1 1872.26 1563.93 484.15 o -8 5 1 1558.49 1959.94 246.02 o -7 5 1 2145.82 2008.02 220.39 o -6 5 1 850.05 886.60 85.94 o -5 5 1 9952.11 10067.44 264.48 o -4 5 1 7920.20 7429.22 195.94 o -3 5 1 18728.71 18682.13 229.53 o -2 5 1 137.68 116.58 13.19 o -1 5 1 839.47 820.98 39.40 o 0 5 1 2124.48 2090.84 66.41 o 1 5 1 1009.32 942.32 49.21 o 2 5 1 299.14 223.25 18.82 o 3 5 1 19066.99 18722.96 327.20 o 4 5 1 7871.06 7489.08 198.35 o 5 5 1 8855.34 8894.88 235.55 o 6 5 1 756.64 734.75 79.08 o 7 5 1 2902.84 2720.68 228.40 o 8 5 1 1573.89 2181.90 312.92 o 9 5 1 1931.38 3322.57 1337.95 o -9 6 1 1138.52 1442.39 455.21 o -8 6 1 4.53 51.58 48.78 o -7 6 1 1568.17 1706.66 161.88 o -6 6 1 5726.21 6325.03 237.91 o -5 6 1 2887.26 3140.67 144.88 o -4 6 1 921.02 869.53 70.24 o -3 6 1 16393.16 17205.82 266.83 o -2 6 1 5501.76 5376.25 105.76 o -1 6 1 2636.16 2737.07 72.22 o 0 6 1 913.43 972.62 42.05 o 1 6 1 2279.92 2341.15 69.09 o 2 6 1 5522.26 5076.12 111.97 o 3 6 1 18881.01 19003.97 251.07 o 4 6 1 968.51 888.21 71.50 o 5 6 1 2521.31 2772.51 136.50 o 6 6 1 5600.32 5952.27 234.57 o 7 6 1 1880.05 1911.76 171.98 o 8 6 1 1.51 14.12 35.46 o 9 6 1 935.65 2102.19 809.14 o -9 7 1 82.03 27.11 61.39 o -8 7 1 1782.95 1904.94 299.55 o -7 7 1 4350.74 4423.46 268.38 o -6 7 1 822.93 842.09 89.76 o -5 7 1 3635.93 3345.77 165.43 o -4 7 1 1879.61 2234.48 118.04 o -3 7 1 181.42 150.72 26.59 o -2 7 1 14527.29 15468.51 207.93 o -1 7 1 13308.49 13830.18 196.31 o 0 7 1 267.16 287.24 25.80 o 1 7 1 15366.53 15641.43 252.38 o 2 7 1 13447.97 13920.90 195.53 o 3 7 1 399.81 330.31 38.82 o 4 7 1 1313.70 1603.31 99.86 o 5 7 1 3467.90 3014.04 147.91 o 6 7 1 834.93 960.09 97.09 o 7 7 1 4737.83 4796.41 293.95 o 9 7 1 176.51 425.15 162.52 o -8 8 1 1444.02 1579.93 276.48 o -7 8 1 1196.99 1424.03 177.62 o -6 8 1 114.05 149.15 35.84 o -5 8 1 6740.28 6729.32 242.46 o -4 8 1 631.46 615.28 64.21 o -3 8 1 4768.24 4868.25 161.96 o -2 8 1 5136.83 5279.04 134.48 o -1 8 1 517.77 567.92 38.89 o 0 8 1 791.15 737.25 44.84 o 1 8 1 649.44 670.56 43.55 o 2 8 1 5561.62 5767.44 138.08 o 3 8 1 5766.15 5663.62 171.30 o 4 8 1 673.90 677.99 67.96 o 5 8 1 6334.09 6359.46 222.71 o 6 8 1 54.39 74.59 26.99 o 7 8 1 1174.19 1333.70 154.19 o 8 8 1 1368.48 797.63 625.27 o -8 9 1 219.60 192.06 146.06 o -7 9 1 727.58 619.09 120.37 o -6 9 1 2846.16 3209.52 202.04 o -5 9 1 1301.00 1520.28 119.09 o -4 9 1 1006.27 1177.24 93.10 o -3 9 1 278.41 432.68 53.91 o -2 9 1 4921.29 4676.99 143.58 o -1 9 1 17645.14 18966.05 255.52 o 0 9 1 3188.82 3318.46 101.41 o 1 9 1 16617.40 17270.53 329.06 o 2 9 1 5328.17 5095.56 149.50 o 3 9 1 366.28 477.99 56.89 o 4 9 1 1383.25 1448.62 103.41 o 5 9 1 1440.89 1578.18 114.17 o 6 9 1 2865.30 3490.52 213.68 o 7 9 1 636.20 558.07 112.23 o -8 10 1 133.11 0.00 32.08 o -7 10 1 1803.36 2048.35 222.69 o -6 10 1 3988.02 4254.57 296.19 o -5 10 1 134.34 77.97 27.36 o -4 10 1 1343.42 1340.86 109.76 o -3 10 1 3294.04 3252.65 155.75 o -2 10 1 1612.95 1610.50 100.02 o -1 10 1 323.72 293.32 37.43 o 0 10 1 21.43 17.62 7.74 o 1 10 1 363.35 342.27 42.46 o 2 10 1 1460.34 1429.12 88.75 o 3 10 1 3083.53 3076.16 151.41 o 4 10 1 1674.76 1612.31 113.11 o 5 10 1 123.70 77.31 25.68 o 6 10 1 4274.00 3805.83 358.73 o 7 10 1 1623.61 1690.99 194.17 o -7 11 1 2772.03 2677.05 504.94 o -6 11 1 1268.34 1385.96 171.82 o -5 11 1 2487.20 2521.46 219.41 o -4 11 1 765.36 814.27 87.84 o -3 11 1 6073.86 6739.19 250.14 o -2 11 1 1985.58 1769.59 125.79 o -1 11 1 3642.47 3796.55 149.34 o 0 11 1 2045.60 2106.09 113.86 o 1 11 1 3606.51 3562.78 144.33 o 2 11 1 1926.87 1821.80 118.83 o 3 11 1 5581.98 5934.72 237.18 o 4 11 1 770.15 814.48 89.25 o 5 11 1 2399.83 2211.64 165.03 o 6 11 1 1238.57 1205.91 157.76 o -6 12 1 861.08 496.34 244.78 o -5 12 1 840.78 838.28 128.74 o -4 12 1 246.44 236.80 67.22 o -3 12 1 224.73 244.79 53.39 o -2 12 1 1722.55 1617.93 135.63 o -1 12 1 492.58 632.42 72.94 o 0 12 1 2673.66 2287.56 144.68 o 1 12 1 470.77 435.02 69.49 o 2 12 1 1517.66 1566.85 124.25 o 3 12 1 140.86 164.51 41.19 o 4 12 1 255.01 233.00 58.12 o 5 12 1 859.30 891.23 129.83 o 6 12 1 689.02 462.48 157.65 o -5 13 1 2285.69 2307.28 256.70 o -4 13 1 462.27 448.36 95.75 o -3 13 1 3128.07 3060.79 219.19 o -2 13 1 2483.00 2200.02 181.62 o -1 13 1 2052.79 2241.69 179.00 o 0 13 1 762.25 720.71 92.38 o 1 13 1 3022.00 3041.24 212.76 o 2 13 1 2379.92 2516.64 194.53 o 3 13 1 2767.03 2777.06 203.21 o 4 13 1 681.05 545.98 100.38 o 5 13 1 2065.11 2073.58 289.11 o -4 14 1 485.70 481.70 118.75 o -3 14 1 2425.05 2231.26 258.31 o -2 14 1 493.02 524.04 143.08 o -1 14 1 1829.29 1891.04 268.99 o 0 14 1 1919.44 1576.82 146.85 o 1 14 1 2127.13 2196.62 293.53 o 2 14 1 449.77 429.45 129.36 o 3 14 1 1959.16 1477.08 170.34 o 4 14 1 461.78 577.41 152.77 o -2 15 1 80.05 114.73 65.55 o -1 15 1 2084.01 2183.31 300.15 o 0 15 1 789.45 778.11 147.42 o 1 15 1 2191.52 2492.98 323.44 o 2 15 1 20.44 29.74 35.12 o -1 16 1 1590.75 1442.85 356.90 o 3 0 2 15121.42 15351.67 417.76 o 4 0 2 1398.52 991.42 79.29 o 5 0 2 1228.30 1372.68 77.39 o 6 0 2 144.96 518.97 79.43 o 7 0 2 1335.12 1699.69 334.79 o -7 1 2 2381.12 3024.19 486.36 o -6 1 2 1042.99 1164.36 139.44 o -5 1 2 8691.71 9956.32 235.60 o -4 1 2 1839.60 1828.12 104.60 o -3 1 2 1994.66 2030.71 122.51 o 2 1 2 659.56 342.06 57.18 o 3 1 2 2117.42 2038.92 138.29 o 4 1 2 2460.63 2651.40 130.06 o 5 1 2 8174.46 8945.19 227.79 o 6 1 2 934.62 1010.03 128.44 o 7 1 2 2876.41 3528.06 482.77 o -7 2 2 751.24 1096.57 202.63 o -6 2 2 11634.30 10690.55 731.37 o -5 2 2 3103.73 3427.33 131.52 o -4 2 2 16784.21 16805.59 492.76 o -3 2 2 8167.05 8181.46 306.01 o -2 2 2 21758.81 21604.24 479.41 o 2 2 2 18596.96 15365.12 580.05 o 3 2 2 8533.71 8341.68 333.55 o 5 2 2 3137.62 3601.68 146.53 o 6 2 2 11335.55 12123.29 457.78 o 7 2 2 886.12 1308.53 211.62 o 8 2 2 4355.84 5080.90 675.62 o -8 3 2 1135.31 1536.68 426.29 o -7 3 2 1058.47 1482.70 238.73 o -6 3 2 3784.61 3989.10 316.27 o -5 3 2 1445.51 1492.39 96.76 o -4 3 2 8771.11 9227.22 335.80 o -3 3 2 2786.64 2859.70 145.79 o -2 3 2 15825.92 17000.67 329.22 o -1 3 2 9201.13 10011.95 476.19 o 1 3 2 8292.19 6785.58 847.16 o 2 3 2 14503.04 14203.66 414.41 o 3 3 2 2780.32 2603.69 154.99 o 4 3 2 7829.12 8774.30 281.15 o 5 3 2 1325.52 1322.23 119.25 o 6 3 2 3533.08 3406.18 460.73 o 7 3 2 1206.67 1588.01 236.06 o 8 3 2 1359.63 1795.66 405.11 o -8 4 2 1591.34 1793.86 323.10 o -7 4 2 3918.28 4569.57 667.79 o -6 4 2 3385.71 2973.82 184.15 o -5 4 2 515.41 645.25 77.51 o -4 4 2 4385.60 3702.13 168.63 o -3 4 2 11555.43 12171.20 430.19 o -2 4 2 6841.45 7338.17 229.85 o -1 4 2 8731.37 9329.86 282.97 o 0 4 2 11634.88 12902.21 314.03 o 1 4 2 7288.04 7209.14 207.10 o 2 4 2 7334.79 7035.29 230.67 o 3 4 2 14243.50 13058.67 529.81 o 4 4 2 4793.34 3955.35 235.32 o 5 4 2 351.20 476.04 68.64 o 6 4 2 3785.26 3371.70 224.41 o 7 4 2 4094.07 4905.43 424.57 o 8 4 2 1586.87 1670.58 288.90 o 9 4 2 2703.69 3754.57 715.69 o -8 5 2 1211.23 1848.75 331.04 o -7 5 2 1252.17 1401.04 185.95 o -6 5 2 1491.83 1693.30 142.97 o -5 5 2 5351.23 5603.61 216.11 o -4 5 2 11517.14 11866.68 313.80 o -3 5 2 509.75 442.62 52.00 o -2 5 2 2408.61 2300.56 98.74 o -1 5 2 9194.48 9517.55 246.08 o 0 5 2 22737.22 23003.08 318.24 o 1 5 2 7759.27 7858.11 200.61 o 2 5 2 2209.90 2279.76 106.30 o 3 5 2 530.24 458.97 53.16 o 4 5 2 11105.47 10897.33 307.67 o 5 5 2 4633.34 4867.36 204.97 o 6 5 2 1583.40 1603.45 172.73 o 7 5 2 1554.78 1672.64 252.56 o 8 5 2 1464.47 1847.45 309.70 o 9 5 2 71.91 14.93 47.97 o -8 6 2 2519.19 3135.05 593.91 o -7 6 2 328.86 597.32 108.87 o -6 6 2 354.66 353.09 67.30 o -5 6 2 583.50 420.99 60.97 o -4 6 2 4007.74 3619.46 163.22 o -3 6 2 6734.60 5741.61 206.50 o -2 6 2 27263.13 27501.81 432.55 o -1 6 2 917.84 922.20 67.02 o 0 6 2 31976.98 31865.00 2305.37 o 1 6 2 661.68 693.57 58.49 o 2 6 2 30596.46 29946.86 967.36 o 3 6 2 6435.85 5794.17 175.35 o 4 6 2 3328.79 3125.20 157.48 o 5 6 2 621.08 433.75 63.30 o 6 6 2 340.06 355.71 68.48 o 7 6 2 268.65 654.62 112.29 o 8 6 2 2938.62 3351.92 580.48 o 9 6 2 132.95 171.89 169.26 o -8 7 2 444.17 420.33 216.15 o -7 7 2 3478.99 3656.34 404.32 o -6 7 2 3702.24 4133.31 246.35 o -5 7 2 4020.21 3963.85 192.27 o -4 7 2 1607.14 1505.19 110.55 o -3 7 2 600.60 536.70 55.68 o -2 7 2 5470.89 5387.80 168.87 o -1 7 2 13736.33 13088.94 322.18 o 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