#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105876.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_2105876 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2357 _cell_length_b 11.8141 _cell_length_c 11.6923 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.9330 _cod_data_source_file xk5015cmpd_1_23.5_kbarsup4.hkl _cod_data_source_block cmpd_1_23.5_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PDC3 in P 21 21 21 - 23.5 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.84 _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 46.55 37.12 8.45 o 4 0 0 121.46 151.71 42.06 o 1 1 0 10866.31 10354.76 273.93 o 2 1 0 53.50 35.33 6.17 o 3 1 0 543.95 577.50 31.19 o 4 1 0 8131.64 7713.28 239.07 o 5 1 0 74.56 90.62 37.32 o 0 2 0 12899.68 11501.93 275.16 o 1 2 0 6605.01 6527.67 164.89 o 2 2 0 7821.60 8288.36 215.67 o 3 2 0 11711.02 11728.89 280.42 o 4 2 0 2.00 -13.80 11.21 o 5 2 0 10044.73 10036.93 361.59 o 6 2 0 5556.87 5312.56 298.98 o 1 3 0 3787.79 3526.19 80.29 o 2 3 0 17354.48 17051.21 361.20 o 3 3 0 13389.83 13610.24 357.59 o 4 3 0 9272.74 8655.92 267.66 o 5 3 0 8470.25 8746.60 333.13 o 6 3 0 3516.57 3613.28 222.55 o 7 3 0 741.77 658.52 242.44 o 0 4 0 1353.24 1418.19 51.80 o 1 4 0 5585.23 5603.46 118.53 o 2 4 0 12734.64 12467.04 376.17 o 3 4 0 2370.93 2188.09 82.95 o 4 4 0 317.43 354.82 40.61 o 5 4 0 709.88 674.54 91.68 o 6 4 0 1786.16 1996.13 174.24 o 7 4 0 116.05 107.69 53.39 o 1 5 0 447.07 394.19 24.52 o 2 5 0 14685.03 14635.28 309.01 o 3 5 0 4649.42 4685.65 146.44 o 4 5 0 13174.73 13427.05 355.23 o 5 5 0 4960.32 4566.23 234.64 o 6 5 0 3156.13 3400.77 232.52 o 7 5 0 849.61 799.20 187.98 o 0 6 0 2376.35 2329.67 91.32 o 1 6 0 3877.96 3774.43 101.79 o 2 6 0 1707.89 1801.37 71.94 o 3 6 0 1824.55 1854.56 95.58 o 4 6 0 74.54 63.79 27.00 o 5 6 0 3865.53 3845.67 221.70 o 6 6 0 267.66 272.71 93.85 o 1 7 0 16912.37 16714.42 363.82 o 2 7 0 1017.72 1108.52 81.60 o 3 7 0 73.96 129.09 30.19 o 4 7 0 2.24 5.32 23.65 o 5 7 0 2811.93 2863.13 230.87 o 6 7 0 0.84 -71.80 58.21 o 0 8 0 39140.35 34508.55 1244.66 o 1 8 0 1649.23 1840.01 80.18 o 2 8 0 68.09 67.15 23.97 o 3 8 0 25.78 9.45 19.90 o 4 8 0 128.14 111.64 36.32 o 5 8 0 3154.96 3258.69 214.01 o 1 9 0 305.91 247.85 33.22 o 2 9 0 673.20 686.19 64.27 o 3 9 0 1763.62 1668.02 118.86 o 4 9 0 9703.90 10400.99 480.46 o 5 9 0 1915.11 1885.26 276.76 o 0 10 0 2877.01 2587.73 186.42 o 1 10 0 54.14 114.98 41.63 o 2 10 0 1074.12 1014.42 85.93 o 3 10 0 9597.98 9470.14 302.89 o 4 10 0 368.77 362.78 74.12 o 1 11 0 3609.98 3477.56 239.08 o 2 11 0 87.60 36.71 43.51 o 3 11 0 1373.79 1144.34 115.93 o 0 12 0 120.00 90.99 62.29 o 1 12 0 1897.93 1664.09 173.68 o 1 0 1 6189.88 5825.13 204.11 o 2 0 1 6769.77 6175.41 156.20 o 3 0 1 996.63 971.76 36.41 o 4 0 1 4988.35 5014.41 170.99 o 5 0 1 8804.52 8114.74 548.28 o -5 1 1 10963.98 11031.68 951.26 o -4 1 1 9867.00 9538.73 279.92 o -3 1 1 2232.46 2176.81 64.93 o -2 1 1 1072.88 1031.01 39.19 o -1 1 1 14005.11 14490.09 392.69 o 1 1 1 14165.65 14761.58 504.15 o 2 1 1 951.47 964.11 38.96 o 3 1 1 2231.92 2142.31 65.51 o 4 1 1 9644.80 8877.28 245.33 o 5 1 1 10772.16 10744.67 432.38 o 6 1 1 1968.51 1844.06 254.69 o -6 2 1 2113.61 1649.19 228.49 o -5 2 1 416.91 544.08 86.93 o -4 2 1 969.98 925.26 61.24 o -3 2 1 1960.09 1818.66 65.96 o -2 2 1 878.85 907.93 56.32 o -1 2 1 11779.31 11584.83 313.40 o 0 2 1 12074.11 12512.10 308.06 o 1 2 1 11422.25 11221.62 310.07 o 2 2 1 770.38 744.55 46.54 o 3 2 1 2031.97 1876.88 60.62 o 4 2 1 936.08 1001.25 60.21 o 5 2 1 374.91 425.58 64.41 o 6 2 1 2235.40 2191.45 209.13 o -6 3 1 374.03 294.75 77.93 o -5 3 1 862.54 1106.79 150.66 o -4 3 1 7699.03 8060.92 385.11 o -3 3 1 15205.58 14993.83 421.98 o -2 3 1 14282.59 14013.58 333.48 o -1 3 1 4983.05 5072.48 120.31 o 0 3 1 3364.98 3184.28 77.29 o 1 3 1 4772.62 4723.55 119.31 o 2 3 1 14346.19 14655.39 335.77 o 3 3 1 15171.86 14998.71 421.62 o 4 3 1 7476.13 7667.64 216.58 o 5 3 1 743.59 821.71 90.34 o 6 3 1 359.96 471.68 75.97 o 7 3 1 703.84 569.54 207.86 o -7 4 1 788.60 558.35 102.66 o -6 4 1 2031.52 1803.16 155.48 o -5 4 1 2086.08 1984.60 172.30 o -4 4 1 2956.56 2990.22 133.04 o -3 4 1 10238.33 10162.72 335.60 o -2 4 1 11158.01 11590.68 276.95 o -1 4 1 10678.86 11003.62 214.91 o 0 4 1 417.59 402.17 23.21 o 1 4 1 10785.09 10700.88 227.99 o 2 4 1 11030.22 11336.52 277.41 o 3 4 1 10320.86 9718.65 298.70 o 4 4 1 3066.43 3069.06 123.48 o 5 4 1 1990.58 2103.46 149.31 o 6 4 1 2083.38 2154.05 166.49 o 7 4 1 784.43 594.12 124.58 o -7 5 1 678.28 515.55 147.34 o -6 5 1 1308.98 1391.72 146.86 o -5 5 1 725.54 683.61 70.89 o -4 5 1 2083.93 2232.59 132.12 o -3 5 1 4466.66 4684.99 153.33 o -2 5 1 12088.72 12289.01 278.67 o -1 5 1 2461.52 2442.39 62.61 o 0 5 1 396.76 414.85 25.02 o 1 5 1 2558.57 2371.86 59.31 o 2 5 1 11790.20 11946.82 277.78 o 3 5 1 4550.54 4248.43 234.57 o 4 5 1 2203.16 2420.93 113.08 o 5 5 1 696.46 641.32 87.10 o 6 5 1 1332.25 1385.71 144.59 o 7 5 1 688.82 421.12 207.86 o -6 6 1 8561.19 8825.80 389.51 o -5 6 1 3643.57 3630.82 178.49 o -4 6 1 65.46 53.60 27.02 o -3 6 1 1586.64 1631.30 93.89 o -2 6 1 5491.45 5700.25 154.70 o -1 6 1 5614.36 5266.99 121.87 o 0 6 1 11630.65 10531.35 201.33 o 1 6 1 5728.77 5560.64 151.38 o 2 6 1 5530.26 5757.02 195.53 o 3 6 1 1649.15 1579.61 91.69 o 4 6 1 83.40 90.18 30.62 o 5 6 1 3600.60 3344.57 215.42 o 6 6 1 8469.16 8620.90 432.61 o -6 7 1 593.63 461.59 141.38 o -5 7 1 4475.26 4578.61 220.65 o -4 7 1 5069.39 4978.96 196.59 o -3 7 1 1580.22 1760.71 126.31 o -2 7 1 163.71 191.52 36.46 o -1 7 1 3464.41 3377.38 93.47 o 0 7 1 2785.07 3042.03 80.92 o 1 7 1 3476.45 3494.64 100.14 o 2 7 1 114.81 143.82 28.47 o 3 7 1 1581.08 1601.66 94.30 o 4 7 1 5218.84 5112.43 200.26 o 5 7 1 4558.73 4807.05 245.68 o 6 7 1 566.63 589.65 198.49 o -5 8 1 3801.98 3906.75 214.23 o -4 8 1 2873.96 2874.26 168.81 o -3 8 1 1822.15 1676.35 114.09 o -2 8 1 1610.57 1729.55 106.71 o -1 8 1 3602.67 3206.52 98.58 o 0 8 1 15568.33 15386.40 400.12 o 1 8 1 3561.08 3446.34 122.28 o 2 8 1 1576.53 1494.15 90.79 o 3 8 1 1904.16 2310.80 146.52 o 4 8 1 2881.96 2606.05 159.46 o 5 8 1 3773.83 3971.85 235.86 o -5 9 1 1450.50 1506.16 271.08 o -4 9 1 895.54 902.62 101.87 o -3 9 1 73.41 92.51 36.87 o -2 9 1 986.20 958.29 77.01 o -1 9 1 3099.51 3215.35 126.64 o 0 9 1 6864.14 6737.68 233.94 o 1 9 1 3045.70 3060.59 187.87 o 2 9 1 1069.33 1027.50 87.50 o 3 9 1 83.53 127.48 41.70 o 4 9 1 860.32 955.81 101.49 o 5 9 1 1483.52 1585.80 391.27 o -4 10 1 2230.80 2107.81 163.88 o -3 10 1 374.82 286.92 61.28 o -2 10 1 637.11 530.86 81.65 o -1 10 1 3858.63 3963.83 204.44 o 0 10 1 840.58 883.26 132.43 o 1 10 1 3712.17 3358.99 258.30 o 2 10 1 641.34 668.67 86.88 o 3 10 1 363.79 368.16 66.89 o 4 10 1 2229.85 2261.16 181.00 o -3 11 1 7134.13 7381.90 416.54 o -2 11 1 5786.71 6085.33 442.18 o -1 11 1 835.46 660.33 154.93 o 0 11 1 298.60 293.97 79.43 o 1 11 1 780.72 530.36 146.93 o 2 11 1 5775.75 5816.11 459.63 o 3 11 1 7233.59 6571.17 337.47 o -1 12 1 782.28 591.87 237.40 o 0 12 1 203.87 236.36 75.06 o 1 12 1 723.68 669.82 250.37 o 2 0 2 9670.74 9833.80 624.65 o 3 0 2 150.84 164.06 24.46 o 4 0 2 2200.87 1988.12 225.26 o -5 1 2 5308.00 5221.48 308.52 o -4 1 2 2192.60 2255.91 175.98 o -3 1 2 6416.19 6239.39 191.38 o -2 1 2 6396.55 7049.77 235.71 o 2 1 2 6667.87 6926.99 267.28 o 3 1 2 6474.32 6282.98 211.93 o 4 1 2 2146.47 2040.26 142.89 o 5 1 2 5338.41 5200.29 571.52 o -6 2 2 5678.70 6338.40 582.87 o -5 2 2 1312.31 1506.40 167.98 o -4 2 2 9224.33 8940.21 314.27 o -3 2 2 1863.63 2077.73 94.49 o -2 2 2 12189.28 12602.53 362.17 o -1 2 2 1200.41 1111.18 92.59 o 1 2 2 1249.38 1049.02 127.88 o 2 2 2 12452.42 12726.68 451.05 o 3 2 2 1824.32 1849.67 86.12 o 4 2 2 9276.86 9686.33 438.63 o 5 2 2 1323.71 1308.40 125.03 o -6 3 2 3847.39 3737.53 319.52 o -5 3 2 956.96 847.89 108.51 o -4 3 2 4571.38 4747.56 174.82 o -3 3 2 11954.30 12260.90 354.96 o -2 3 2 19722.42 20340.61 596.19 o -1 3 2 614.52 815.94 70.42 o 0 3 2 129.41 136.63 27.26 o 1 3 2 581.55 652.72 54.51 o 2 3 2 20044.96 21106.01 624.96 o 3 3 2 11989.95 11916.31 485.63 o 4 3 2 4494.03 4658.65 174.00 o 5 3 2 1012.88 976.53 115.58 o 6 3 2 3902.98 3789.61 394.64 o -7 4 2 8705.59 8450.49 787.12 o -6 4 2 1676.92 2104.05 251.24 o -5 4 2 687.98 716.27 101.10 o -4 4 2 2672.31 2788.70 129.35 o -3 4 2 892.69 1013.14 78.26 o -2 4 2 8918.42 8950.12 277.43 o -1 4 2 20412.07 20519.27 515.68 o 0 4 2 495.30 522.30 41.65 o 1 4 2 20215.65 20845.63 565.10 o 2 4 2 9049.59 9552.35 274.90 o 3 4 2 880.99 1037.23 71.67 o 4 4 2 2561.85 2591.01 332.98 o 5 4 2 751.79 835.53 92.54 o 6 4 2 1677.70 2042.82 251.37 o -6 5 2 3300.86 3174.96 255.80 o -5 5 2 1389.01 1310.31 207.04 o -4 5 2 1251.15 1284.43 96.41 o -3 5 2 18962.05 19053.48 544.11 o -2 5 2 3191.46 3357.23 130.03 o -1 5 2 240.12 310.39 39.02 o 0 5 2 1228.86 1250.32 60.38 o 1 5 2 189.92 172.32 27.30 o 2 5 2 3108.72 3320.97 125.53 o 3 5 2 19077.63 19173.05 597.58 o 4 5 2 1271.26 1297.82 95.19 o 5 5 2 1381.82 1456.06 124.42 o 6 5 2 3262.29 3052.36 246.17 o 7 5 2 1217.17 1359.18 341.87 o -6 6 2 2026.08 2256.65 186.28 o -5 6 2 1071.24 1214.06 111.64 o -4 6 2 4447.99 4664.63 191.96 o -3 6 2 1289.89 1311.82 91.34 o -2 6 2 6697.73 7276.74 236.39 o -1 6 2 4325.97 4645.28 168.54 o 0 6 2 215.51 212.94 29.84 o 1 6 2 4330.94 4538.43 250.21 o 2 6 2 6455.78 6860.52 229.29 o 3 6 2 1275.64 1220.17 88.55 o 4 6 2 4427.82 4251.64 264.92 o 5 6 2 1084.15 886.62 84.17 o 6 6 2 2134.93 2555.90 240.71 o -6 7 2 3517.07 3360.67 508.66 o -5 7 2 1880.57 1889.44 144.97 o -4 7 2 1735.37 1640.33 122.80 o -3 7 2 14.28 -19.84 15.13 o -2 7 2 4942.38 5154.33 194.14 o -1 7 2 5708.08 5762.35 208.14 o 0 7 2 18816.16 20862.75 593.55 o 1 7 2 5725.84 5897.08 228.92 o 2 7 2 4946.80 5073.13 190.76 o 3 7 2 14.42 19.44 21.46 o 4 7 2 1759.65 1784.81 126.56 o 5 7 2 1840.11 1960.89 135.60 o 6 7 2 3412.04 3214.41 500.01 o -5 8 2 1260.67 1100.45 109.35 o -4 8 2 1873.96 1922.71 128.04 o -3 8 2 103.53 95.02 32.49 o -2 8 2 2944.77 3039.22 190.54 o -1 8 2 6322.78 6159.78 195.68 o 0 8 2 353.41 525.30 75.65 o 1 8 2 6462.08 6748.45 214.86 o 2 8 2 2844.06 2546.87 190.14 o 3 8 2 111.81 80.31 34.04 o 4 8 2 1985.04 2048.69 156.27 o 5 8 2 1271.57 1152.36 109.10 o -5 9 2 5405.31 4838.57 788.74 o -4 9 2 6.97 53.45 42.29 o -3 9 2 6141.91 6021.59 268.22 o -2 9 2 328.09 403.63 62.50 o -1 9 2 1029.01 997.75 101.99 o 0 9 2 397.19 520.05 93.38 o 1 9 2 1098.66 1231.25 122.95 o 2 9 2 332.12 337.61 69.85 o 3 9 2 6118.75 6150.36 254.70 o 4 9 2 6.03 -26.22 32.01 o 5 9 2 5337.14 5076.85 664.64 o -4 10 2 5890.75 5533.71 311.57 o -3 10 2 836.64 788.76 98.06 o -2 10 2 1853.19 1959.52 164.51 o -1 10 2 750.14 927.09 114.44 o 0 10 2 51.83 56.13 41.10 o 1 10 2 761.00 1035.55 180.42 o 2 10 2 1805.84 2011.97 470.11 o 3 10 2 853.90 909.57 124.40 o 4 10 2 5964.82 6231.86 608.59 o -3 11 2 39.43 60.66 87.36 o -2 11 2 4460.54 4350.41 405.72 o -1 11 2 152.65 199.69 92.64 o 0 11 2 1725.91 1997.95 184.21 o 1 11 2 151.92 95.31 93.48 o 2 11 2 4408.98 4910.65 445.98 o 3 11 2 43.51 80.33 93.30 o -1 12 2 3242.76 3031.41 539.64 o 0 12 2 561.30 641.45 113.78 o 1 12 2 3119.03 3814.57 596.20 o 3 0 3 2653.14 2767.67 301.88 o 4 0 3 8451.52 8012.80 544.32 o -5 1 3 3210.55 3298.84 331.42 o -4 1 3 3155.05 3034.55 194.18 o -3 1 3 12202.04 11742.15 825.13 o 3 1 3 12294.16 11632.12 731.65 o 4 1 3 3115.40 2938.11 282.79 o -5 2 3 1125.53 912.86 253.61 o -4 2 3 4086.00 3949.33 192.45 o -3 2 3 81.62 90.33 38.87 o -2 2 3 10819.76 10083.81 676.17 o 3 2 3 99.38 10.81 23.06 o 4 2 3 4043.67 4093.04 345.11 o 5 2 3 1032.53 682.29 159.23 o -6 3 3 765.12 1268.02 186.72 o -5 3 3 1229.71 1508.68 242.44 o -4 3 3 4170.96 4524.06 191.73 o -3 3 3 5509.54 5848.72 223.79 o -2 3 3 1118.85 1139.01 119.07 o -1 3 3 10213.14 10800.17 1418.80 o 2 3 3 1089.82 1091.52 162.11 o 3 3 3 5388.11 5765.42 321.33 o 4 3 3 4180.93 4863.11 281.31 o 5 3 3 1313.59 1061.26 197.05 o 6 3 3 780.94 807.66 156.68 o -6 4 3 4191.06 3801.23 335.26 o -5 4 3 929.56 926.34 155.26 o -4 4 3 943.90 999.66 90.76 o -3 4 3 5922.72 6737.17 252.18 o -2 4 3 16087.73 17474.85 796.64 o -1 4 3 410.13 312.23 82.85 o 1 4 3 460.47 309.45 80.33 o 2 4 3 16142.03 17768.79 1128.63 o 3 4 3 5919.26 6582.56 558.91 o 4 4 3 1033.85 1312.37 117.98 o 5 4 3 1005.95 1144.48 199.93 o 6 4 3 4174.84 4559.66 705.17 o -6 5 3 2180.86 2303.56 267.37 o -5 5 3 219.68 217.91 70.92 o -4 5 3 4451.38 4212.10 223.22 o -3 5 3 412.70 434.09 52.27 o -2 5 3 5636.00 5246.17 328.01 o -1 5 3 9821.41 10436.02 508.10 o 0 5 3 1214.37 1176.79 107.06 o 1 5 3 10020.81 10584.38 412.35 o 2 5 3 5664.27 5356.44 491.55 o 3 5 3 360.92 207.95 83.23 o 4 5 3 4435.75 4573.84 231.39 o 5 5 3 245.77 299.72 116.36 o 6 5 3 2170.92 1974.13 255.93 o -6 6 3 650.85 589.08 150.40 o -5 6 3 1628.08 1678.99 146.92 o -4 6 3 2417.62 2361.38 151.01 o -3 6 3 1752.99 1919.17 183.20 o -2 6 3 325.80 378.97 63.54 o -1 6 3 6391.17 6810.77 350.88 o 0 6 3 3315.80 3193.14 140.96 o 1 6 3 6249.75 6349.15 273.41 o 2 6 3 373.85 395.59 53.25 o 3 6 3 1766.70 1660.13 120.12 o 4 6 3 2509.41 2748.94 171.27 o 5 6 3 1644.14 1697.45 268.02 o 6 6 3 643.62 479.66 138.60 o -5 7 3 1445.68 1694.94 160.36 o -4 7 3 5808.49 6210.19 243.25 o -3 7 3 6911.74 7906.03 361.88 o -2 7 3 4211.42 4132.20 225.24 o -1 7 3 3595.13 3771.38 215.11 o 0 7 3 604.20 691.56 83.66 o 1 7 3 3697.56 3580.19 160.92 o 2 7 3 4206.78 4538.00 221.84 o 3 7 3 6869.27 7731.83 306.11 o 4 7 3 5740.55 5890.60 238.76 o 5 7 3 1393.00 1509.90 177.26 o -5 8 3 1835.34 2025.27 240.43 o -4 8 3 5957.37 6664.40 308.26 o -3 8 3 976.31 951.56 172.32 o -2 8 3 582.90 547.11 87.46 o -1 8 3 8043.70 8408.57 328.61 o 0 8 3 448.93 554.64 83.40 o 1 8 3 8033.30 7987.42 366.91 o 2 8 3 680.39 782.16 99.47 o 3 8 3 878.03 1028.67 120.62 o 4 8 3 5815.60 6459.68 339.26 o 5 8 3 1888.15 2123.70 230.44 o -4 9 3 679.29 583.55 94.48 o -3 9 3 1985.01 2251.98 171.83 o -2 9 3 2267.52 2343.03 167.73 o -1 9 3 3131.48 2715.43 297.94 o 0 9 3 2254.00 2285.43 156.66 o 1 9 3 3109.02 2757.35 172.05 o 2 9 3 2298.19 2271.49 175.44 o 3 9 3 1981.43 2006.71 166.65 o 4 9 3 649.31 482.13 92.03 o 5 9 3 2793.02 2034.99 429.77 o -4 10 3 692.64 674.73 224.07 o -3 10 3 168.59 185.26 70.83 o -2 10 3 6203.50 6664.90 556.75 o -1 10 3 1492.83 1380.77 138.35 o 0 10 3 2223.98 2146.34 172.21 o 1 10 3 1555.57 1414.32 164.88 o 2 10 3 6221.89 8108.98 737.41 o 3 10 3 163.24 145.15 63.12 o -2 11 3 1059.92 1243.53 452.82 o -1 11 3 3653.50 3693.60 363.62 o 0 11 3 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