#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:48 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181878 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/59/2105909.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_2105909 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1280 _cell_length_b 11.4678 _cell_length_c 12.4319 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.6957 _cod_data_source_file xk5015cmpd_4_32.7_kbarsup37.hkl _cod_data_source_block cmpd_4_32.7_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' s3ptbr11 in P2(1)2(1)2(1) pressure = 32.7' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.07 _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 1799.97 1812.85 111.47 o 4 0 0 5726.21 5812.08 367.76 o 6 0 0 22431.51 20280.62 1214.57 o 8 0 0 6822.71 6599.85 819.26 o 1 1 0 7710.56 7397.59 199.44 o 2 1 0 14013.71 14018.54 308.93 o 3 1 0 12377.24 12835.54 356.94 o 4 1 0 28495.47 29301.19 625.44 o 5 1 0 7095.62 7122.55 427.14 o 6 1 0 113.51 124.85 108.64 o 7 1 0 7594.53 7244.54 563.41 o 8 1 0 8754.18 8258.43 648.23 o 9 1 0 7637.54 6515.30 863.46 o 0 2 0 80.71 109.42 42.17 o 1 2 0 84140.39 78178.33 3308.43 o 2 2 0 25326.11 25502.28 450.29 o 3 2 0 9061.54 9572.96 327.97 o 4 2 0 9738.78 9418.22 372.86 o 5 2 0 21920.32 22313.91 677.33 o 6 2 0 4111.87 3814.58 383.55 o 7 2 0 10881.22 10662.92 690.26 o 8 2 0 2351.17 2353.32 359.25 o 9 2 0 357.65 291.07 250.93 o 1 3 0 46707.68 45214.51 1027.53 o 2 3 0 12239.15 12276.14 282.48 o 3 3 0 18900.29 19574.13 491.88 o 4 3 0 21085.75 21783.61 590.08 o 5 3 0 2707.40 2686.59 236.32 o 6 3 0 144.09 161.28 106.11 o 7 3 0 1059.98 1020.47 232.10 o 8 3 0 13326.20 13458.38 847.24 o 9 3 0 7609.80 7445.71 951.82 o 0 4 0 50416.34 50138.34 1374.11 o 1 4 0 14996.97 14889.67 402.86 o 2 4 0 21391.06 21763.85 397.82 o 3 4 0 16141.71 16555.13 397.95 o 4 4 0 31761.23 32295.59 749.21 o 5 4 0 2432.12 2552.18 239.58 o 6 4 0 4893.00 5337.25 438.71 o 7 4 0 144.98 210.88 145.75 o 8 4 0 5600.78 5530.87 597.22 o 9 4 0 1497.37 1523.83 464.24 o 1 5 0 298.58 282.33 50.42 o 2 5 0 41121.71 40313.05 626.60 o 3 5 0 22851.54 23233.39 531.58 o 4 5 0 9965.38 9897.68 432.78 o 5 5 0 6897.41 7219.66 410.88 o 6 5 0 48.85 84.59 106.56 o 7 5 0 4122.58 4128.31 495.99 o 8 5 0 2415.00 2060.50 386.90 o 9 5 0 4754.34 4447.43 782.25 o 0 6 0 20267.60 20431.01 944.11 o 1 6 0 16382.15 14377.84 453.03 o 2 6 0 9958.59 9406.41 354.08 o 3 6 0 2035.71 1980.61 176.98 o 4 6 0 1223.16 1231.01 173.15 o 5 6 0 10634.34 11157.85 551.27 o 6 6 0 257.12 296.73 130.24 o 7 6 0 11607.25 10934.11 879.44 o 8 6 0 448.53 512.36 245.58 o 9 6 0 2217.70 2042.63 560.87 o 1 7 0 14753.15 12964.26 800.87 o 2 7 0 30820.73 30267.51 756.18 o 3 7 0 18659.44 18934.96 619.78 o 4 7 0 4983.35 4918.06 364.43 o 5 7 0 101.99 153.99 111.89 o 6 7 0 1207.14 1193.68 240.40 o 7 7 0 758.80 774.01 297.39 o 8 7 0 5156.43 641.67 2349.46 o 9 7 0 3706.26 3932.34 1597.54 o 0 8 0 33022.48 32740.25 1403.27 o 1 8 0 669.75 667.72 153.60 o 2 8 0 2684.21 2563.35 265.67 o 3 8 0 5113.09 4951.48 420.17 o 4 8 0 115.29 258.26 146.65 o 5 8 0 1160.52 1201.05 262.65 o 6 8 0 38573.10 39881.39 1798.14 o 7 8 0 861.48 797.98 402.61 o 8 8 0 38.40 358.41 598.63 o 1 9 0 9290.35 9198.89 568.84 o 2 9 0 22398.30 23157.00 973.08 o 3 9 0 8284.42 9041.17 761.52 o 4 9 0 962.92 1018.76 325.55 o 5 9 0 506.79 502.49 301.97 o 6 9 0 59.80 107.34 278.18 o 7 9 0 1256.71 1490.78 940.46 o 0 10 0 3231.94 3557.80 536.62 o 1 10 0 20934.23 21552.14 985.42 o 2 10 0 396.94 450.35 168.42 o 3 10 0 778.01 906.45 310.84 o 4 10 0 635.60 632.85 281.90 o 5 10 0 13583.79 14419.56 1454.49 o 6 10 0 2617.91 2498.85 662.32 o 7 10 0 11534.53 10996.25 2540.04 o 1 11 0 2096.59 2152.02 342.48 o 2 11 0 14374.69 14711.72 953.75 o 3 11 0 8413.32 8183.39 881.60 o 4 11 0 667.08 587.78 326.27 o 5 11 0 1481.16 1472.88 512.56 o 6 11 0 220.03 305.79 385.64 o 7 11 0 3326.54 3194.07 1494.82 o 0 12 0 6532.58 6556.12 930.09 o 1 12 0 168.70 307.01 184.74 o 2 12 0 17808.48 17703.20 1342.50 o 3 12 0 681.46 875.55 388.56 o 4 12 0 6826.54 7188.47 1061.23 o 5 12 0 4.04 231.76 381.32 o 6 12 0 12511.86 13052.95 2817.81 o 7 12 0 127.01 391.75 699.47 o 1 13 0 4733.76 5014.93 671.66 o 2 13 0 6357.67 6843.38 885.79 o 3 13 0 4076.69 4281.76 1003.76 o 4 13 0 6541.04 6317.02 1255.66 o 5 13 0 156.36 410.59 412.58 o 6 13 0 8.39 518.53 734.33 o 0 14 0 2581.85 2244.48 761.90 o 1 14 0 8148.40 8381.83 900.56 o 2 14 0 484.91 586.32 445.89 o 3 14 0 7.27 102.25 373.63 o 4 14 0 1408.24 1196.49 609.05 o 1 15 0 52.24 251.77 420.22 o 2 15 0 3820.13 4076.08 1454.48 o 3 15 0 7633.85 7362.11 1963.09 o 1 0 1 38238.73 39409.11 1160.92 o 2 0 1 10497.26 10709.66 346.12 o 3 0 1 7698.87 7742.60 296.32 o 4 0 1 20166.57 19794.60 464.29 o 5 0 1 9641.86 9773.62 441.33 o 6 0 1 6720.20 6774.42 503.54 o 7 0 1 1088.12 987.65 220.61 o 8 0 1 7146.87 6853.13 631.58 o 9 0 1 323.92 444.36 265.23 o -9 1 1 493.94 591.69 294.46 o -8 1 1 7603.25 7152.83 643.61 o -7 1 1 15385.29 14847.98 807.65 o -6 1 1 7111.90 6787.74 504.88 o -5 1 1 35395.43 36296.15 954.71 o -4 1 1 29652.96 27974.32 823.20 o -3 1 1 895.69 875.89 123.49 o -2 1 1 3000.02 3014.64 191.44 o -1 1 1 34934.16 34455.97 1036.16 o 2 1 1 1666.74 1663.87 146.19 o 3 1 1 1425.78 1324.78 121.65 o 4 1 1 26825.92 26172.90 588.84 o 5 1 1 34252.58 34794.17 940.99 o 6 1 1 7507.73 7652.39 536.01 o 7 1 1 15314.36 14559.45 799.68 o 8 1 1 7093.80 6711.39 624.28 o 9 1 1 853.80 929.45 350.49 o -9 2 1 6825.43 6041.97 838.32 o -8 2 1 1229.92 1140.86 276.87 o -7 2 1 4843.64 4498.29 477.70 o -6 2 1 4870.67 4759.71 429.46 o -5 2 1 4436.09 4247.26 299.11 o -4 2 1 16001.24 16184.33 518.86 o -3 2 1 27006.56 26565.95 746.06 o -2 2 1 4856.23 4865.61 267.56 o -1 2 1 11302.04 10778.36 290.61 o 0 2 1 52994.14 56772.32 1147.27 o 1 2 1 11872.96 12615.60 455.38 o 2 2 1 5562.06 5644.25 196.85 o 3 2 1 28733.65 29172.52 629.55 o 4 2 1 13608.55 13951.21 509.77 o 5 2 1 4244.75 4063.19 309.03 o 6 2 1 4404.56 4168.51 373.58 o 7 2 1 5261.54 5071.64 480.68 o 8 2 1 833.04 846.45 225.69 o 9 2 1 6714.91 5957.87 831.73 o -9 3 1 3764.75 3336.02 644.23 o -8 3 1 2062.11 2215.15 408.75 o -7 3 1 2157.74 2187.04 349.97 o -6 3 1 9990.36 9663.38 603.21 o -5 3 1 13700.25 13747.98 552.72 o -4 3 1 10093.07 10173.97 428.84 o -3 3 1 40126.05 38697.93 1091.68 o -2 3 1 24353.96 25424.67 607.90 o -1 3 1 43098.46 40921.51 1042.73 o 0 3 1 17592.21 17293.49 574.64 o 1 3 1 36534.00 38092.40 969.87 o 2 3 1 26784.99 27037.96 533.17 o 3 3 1 38535.78 40919.85 730.84 o 4 3 1 10355.50 10926.11 425.50 o 5 3 1 14057.77 14145.40 590.39 o 6 3 1 9466.71 9581.62 575.22 o 7 3 1 3293.11 3242.90 394.97 o 8 3 1 1718.67 1688.65 313.65 o 9 3 1 4162.22 3800.43 686.58 o -9 4 1 609.02 697.00 337.03 o -8 4 1 5711.06 5940.36 670.27 o -7 4 1 5225.79 5225.76 585.40 o -6 4 1 3420.10 3456.40 377.56 o -5 4 1 14839.49 15111.17 627.68 o -4 4 1 26712.50 26837.13 752.74 o -3 4 1 97.22 153.79 52.45 o -2 4 1 22929.14 23537.79 544.62 o -1 4 1 27147.18 26428.18 500.80 o 0 4 1 5100.85 5218.27 324.74 o 1 4 1 31695.68 31578.38 612.63 o 2 4 1 24220.01 24326.70 490.94 o 3 4 1 160.79 189.26 55.61 o 4 4 1 26959.61 27944.77 705.79 o 5 4 1 13511.36 13984.33 552.12 o 6 4 1 3546.70 3650.02 367.84 o 7 4 1 3722.35 3539.96 421.40 o 8 4 1 5873.46 5629.74 606.71 o 9 4 1 524.54 724.14 337.85 o -9 5 1 3653.12 3015.53 649.47 o -8 5 1 4964.25 4779.55 621.19 o -7 5 1 3694.25 3502.53 494.81 o -6 5 1 3857.68 4070.74 392.94 o -5 5 1 9423.98 9486.86 541.26 o -4 5 1 17610.65 17637.44 664.61 o -3 5 1 36380.68 36228.07 790.81 o -2 5 1 955.01 890.04 111.21 o -1 5 1 5412.33 5006.88 239.86 o 0 5 1 11281.87 11548.41 533.90 o 1 5 1 6018.09 6027.42 248.81 o 2 5 1 1340.76 1311.41 124.16 o 3 5 1 36077.38 36720.88 727.39 o 4 5 1 16121.73 16782.29 569.74 o 5 5 1 7849.47 7920.38 432.17 o 6 5 1 4413.71 4527.52 397.20 o 7 5 1 4153.12 3989.52 457.12 o 8 5 1 5216.25 4902.59 581.84 o 9 5 1 3445.41 3211.84 771.68 o -9 6 1 3544.65 3562.14 728.75 o -8 6 1 675.94 738.80 277.27 o -7 6 1 2863.81 3098.86 479.64 o -6 6 1 12471.53 13147.50 721.76 o -5 6 1 7119.80 7241.97 492.00 o -4 6 1 4159.35 4128.83 338.10 o -3 6 1 40745.60 39964.51 893.93 o -2 6 1 12267.29 12125.60 424.33 o -1 6 1 6934.38 7437.45 436.92 o 0 6 1 9209.67 9399.64 527.44 o 1 6 1 6486.40 6221.16 305.93 o 2 6 1 12155.50 12295.84 439.10 o 3 6 1 40384.99 41076.40 802.85 o 4 6 1 4330.82 4247.62 328.78 o 5 6 1 7569.49 7654.94 461.00 o 6 6 1 13454.95 12987.93 649.59 o 7 6 1 3098.84 3199.85 454.55 o 8 6 1 560.60 691.27 376.02 o 9 6 1 3182.20 3287.17 1002.93 o -9 7 1 366.56 347.85 483.42 o -8 7 1 1503.03 272.08 659.72 o -7 7 1 8354.82 8416.11 984.45 o -6 7 1 3946.96 3839.32 435.25 o -5 7 1 10813.93 10910.00 665.02 o -4 7 1 3531.13 3625.82 353.03 o -3 7 1 961.20 1012.96 147.13 o -2 7 1 26900.94 24780.04 896.64 o -1 7 1 24932.22 24776.37 861.35 o 0 7 1 946.36 920.74 187.13 o 1 7 1 24147.61 21188.88 823.70 o 2 7 1 27747.67 27087.57 798.53 o 3 7 1 945.79 830.42 127.94 o 4 7 1 2972.97 2761.12 294.32 o 5 7 1 9525.50 9258.78 548.86 o 6 7 1 3799.85 3815.91 437.09 o 7 7 1 8873.14 8435.44 1147.56 o 8 7 1 602.73 836.91 789.81 o 9 7 1 437.47 587.99 744.85 o -8 8 1 5408.00 4641.89 1613.35 o -7 8 1 5602.12 5526.14 948.86 o -6 8 1 51.09 124.36 206.20 o -5 8 1 11111.31 11351.61 815.46 o -4 8 1 6435.86 6629.27 575.14 o -3 8 1 4108.34 4110.12 378.91 o -2 8 1 15836.40 15851.22 699.84 o -1 8 1 6121.25 6277.47 504.47 o 0 8 1 1507.68 1472.82 251.90 o 1 8 1 6902.53 6781.17 529.25 o 2 8 1 15504.58 14987.04 652.48 o 3 8 1 3393.42 3370.83 355.69 o 4 8 1 6485.46 6793.87 661.09 o 5 8 1 12899.54 13250.61 980.62 o 6 8 1 161.66 342.95 243.04 o 7 8 1 5684.20 6572.45 1833.62 o 8 8 1 5562.59 5440.00 1821.08 o -7 9 1 2745.81 2723.88 1242.84 o -6 9 1 7196.73 8289.60 1132.71 o -5 9 1 4081.81 4338.10 782.78 o -4 9 1 5891.46 6130.43 875.92 o -3 9 1 700.34 919.76 290.60 o -2 9 1 10504.97 10524.13 710.96 o -1 9 1 27524.88 28439.88 1061.98 o 0 9 1 11470.43 11159.88 665.83 o 1 9 1 25636.40 25394.96 1003.40 o 2 9 1 9770.00 9554.87 626.47 o 3 9 1 885.01 982.15 239.68 o 4 9 1 6056.11 6168.07 755.22 o 5 9 1 4156.99 4160.40 658.78 o 6 9 1 7452.36 7307.88 1064.15 o -7 10 1 3734.80 3349.02 990.86 o -6 10 1 11490.33 11905.20 1411.83 o -5 10 1 463.37 478.46 317.20 o -4 10 1 1022.04 1034.55 402.84 o -3 10 1 12721.10 13483.27 1286.23 o -2 10 1 3364.64 3558.48 444.02 o -1 10 1 1484.87 1522.39 295.85 o 0 10 1 3609.33 3500.56 399.59 o 1 10 1 1639.06 1623.21 282.17 o 2 10 1 3700.95 3800.79 426.85 o 3 10 1 11900.20 11961.84 909.64 o 4 10 1 1660.72 1632.89 418.04 o 5 10 1 708.17 932.53 350.79 o 6 10 1 10747.59 11220.05 1381.49 o -7 11 1 4158.35 3525.52 1057.79 o -6 11 1 4140.03 4723.39 1136.56 o -5 11 1 1792.25 1749.43 563.22 o -4 11 1 3297.24 3480.70 728.73 o -3 11 1 11001.07 10846.99 1199.96 o -2 11 1 7237.40 7881.19 765.03 o -1 11 1 9812.47 9825.12 764.58 o 0 11 1 5377.09 5395.31 523.36 o 1 11 1 8910.42 8902.49 673.74 o 2 11 1 7926.44 8031.46 651.81 o 3 11 1 11889.09 11907.11 1086.90 o 4 11 1 2941.99 3005.59 582.93 o 5 11 1 2664.75 2874.29 869.97 o 6 11 1 4288.01 5465.76 1792.24 o -7 12 1 2143.22 1542.22 1087.04 o -6 12 1 295.47 344.89 422.83 o -5 12 1 5173.80 5288.76 1183.47 o -4 12 1 2276.67 2612.26 663.51 o -3 12 1 670.37 797.69 376.93 o -2 12 1 6501.37 6525.26 825.62 o -1 12 1 3221.42 3273.27 476.79 o 0 12 1 2960.13 2965.39 449.78 o 1 12 1 3459.46 3652.58 460.23 o 2 12 1 5769.42 6259.20 658.05 o 3 12 1 755.86 866.50 330.81 o 4 12 1 2002.16 2142.74 742.00 o 5 12 1 4980.18 5395.58 1716.26 o -6 13 1 2155.22 1280.73 950.30 o -5 13 1 4529.55 4730.56 1161.45 o -4 13 1 1813.47 1786.46 713.00 o -3 13 1 6365.03 6408.47 1234.83 o -2 13 1 4927.55 5134.98 768.71 o -1 13 1 4375.68 4166.39 613.71 o 0 13 1 3478.11 3241.82 496.67 o 1 13 1 4603.07 4466.47 581.39 o 2 13 1 5536.33 5678.88 810.41 o 3 13 1 7668.74 8043.95 1911.31 o 4 13 1 2089.27 2393.05 1139.06 o -4 14 1 1821.52 1752.68 714.53 o -3 14 1 6853.87 6362.31 1268.66 o -2 14 1 2197.35 2127.46 752.97 o -1 14 1 3227.36 2838.50 574.32 o 0 14 1 3845.56 3906.05 619.19 o 1 14 1 3415.83 3399.59 655.52 o -3 15 1 357.35 679.95 713.83 o -2 15 1 1537.98 1656.36 700.02 o -1 15 1 4301.19 4147.04 1059.51 o 0 15 1 2205.08 2215.24 811.63 o 1 15 1 4941.87 5559.04 1848.45 o -1 16 1 3726.12 3413.56 1432.73 o 0 16 1 364.58 1057.14 901.46 o 1 16 1 3938.04 3618.81 1615.92 o 2 0 2 44084.59 39796.95 7742.02 o 3 0 2 53293.59 55411.48 1509.58 o 4 0 2 778.44 715.01 136.93 o 5 0 2 5213.68 5369.22 347.01 o 6 0 2 824.84 853.33 203.32 o 7 0 2 4693.80 4121.66 497.92 o 8 0 2 3075.18 2911.34 453.42 o 9 0 2 10630.77 9074.94 1011.53 o -9 1 2 69.04 118.59 237.98 o -8 1 2 1929.34 1936.32 376.35 o -7 1 2 7263.37 7075.51 648.41 o -6 1 2 7332.22 7430.14 616.76 o -5 1 2 18141.68 18365.23 668.05 o -4 1 2 6834.22 6440.53 340.03 o -3 1 2 1314.77 1189.83 196.29 o -2 1 2 4010.07 3725.36 484.50 o 3 1 2 885.69 890.95 199.56 o 4 1 2 5910.43 5935.73 381.97 o 5 1 2 14687.57 13921.75 528.05 o 6 1 2 8475.70 8409.41 605.55 o 7 1 2 7857.93 7730.22 677.19 o 8 1 2 1593.64 1572.20 341.32 o 9 1 2 68.17 221.32 247.93 o -9 2 2 169.66 258.52 271.96 o -8 2 2 11977.02 11536.55 897.13 o -7 2 2 1716.25 1683.24 332.56 o -6 2 2 9184.76 9381.27 698.50 o -5 2 2 4013.39 4089.09 444.35 o -4 2 2 32486.70 33273.72 1137.48 o -3 2 2 8791.44 9000.27 534.40 o -2 2 2 54553.80 57036.84 1629.03 o 3 2 2 8473.06 8206.09 574.78 o 4 2 2 37134.66 38915.89 1158.68 o 5 2 2 3945.24 3642.08 314.98 o 6 2 2 10212.16 9713.96 602.91 o 7 2 2 1499.94 1525.49 315.89 o 8 2 2 11865.18 10594.78 834.54 o 9 2 2 150.87 411.21 311.18 o -9 3 2 989.54 980.72 370.17 o -8 3 2 1824.82 2017.39 396.56 o -7 3 2 6032.42 6276.86 631.07 o -6 3 2 12435.20 12613.48 742.29 o -5 3 2 7947.87 7983.76 633.63 o -4 3 2 13913.64 14175.43 698.56 o -3 3 2 2422.30 2383.93 259.78 o -2 3 2 23903.78 23325.13 877.15 o -1 3 2 23748.45 22479.68 4741.68 o 0 3 2 46688.89 47333.03 1677.18 o 1 3 2 27396.00 30804.34 1702.04 o 2 3 2 22758.96 24529.78 1384.43 o 3 3 2 2805.16 2664.77 233.88 o 4 3 2 12315.45 12534.70 549.21 o 5 3 2 7275.28 7120.82 452.16 o 6 3 2 12698.15 12865.51 712.64 o 7 3 2 5297.52 4726.28 540.71 o 8 3 2 1957.48 1829.68 374.97 o 9 3 2 824.85 1115.68 555.29 o -9 4 2 10366.11 9437.13 1085.69 o -8 4 2 965.08 1098.06 335.50 o -7 4 2 6730.31 6961.62 678.05 o -6 4 2 3973.56 4044.91 438.83 o -5 4 2 3663.86 3749.50 358.29 o -4 4 2 4530.06 4565.34 409.76 o -3 4 2 45223.42 45305.91 2012.55 o -2 4 2 6269.35 6131.49 458.92 o -1 4 2 20277.02 18494.67 597.10 o 0 4 2 13068.12 12347.60 921.71 o 1 4 2 22623.26 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