#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:45:17 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181877 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/58/2105885.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_2105885 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2928 _cell_length_b 11.7947 _cell_length_c 11.9450 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.7611 _cod_data_source_file xk5015cmpd_2_16.3_kbarsup13.hkl _cod_data_source_block cmpd_2_16.3_kbar #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3PTC0 in P 21 21 21 , P = 16.3 kbar' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.76 _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 8088.05 8965.78 426.89 o 4 0 0 123.90 91.16 42.31 o 1 1 0 11786.48 13497.12 477.26 o 2 1 0 19252.71 21692.22 773.91 o 3 1 0 10785.49 10236.88 241.07 o 4 1 0 18655.40 18865.36 411.03 o 5 1 0 19644.80 20177.02 706.36 o 0 2 0 996.30 1267.24 84.15 o 1 2 0 85706.94 80799.71 3996.89 o 2 2 0 9466.94 11356.56 498.84 o 3 2 0 559.67 719.24 111.41 o 4 2 0 1859.55 1830.28 108.24 o 5 2 0 4315.62 4036.07 185.79 o 6 2 0 23.35 -15.47 39.92 o 1 3 0 38640.32 38470.84 1304.91 o 2 3 0 9309.88 11212.18 498.90 o 3 3 0 14486.62 14203.39 506.66 o 4 3 0 22912.98 21917.27 678.60 o 5 3 0 15698.15 16814.46 523.59 o 6 3 0 5818.19 5026.77 286.46 o 0 4 0 76485.45 76815.13 3203.35 o 1 4 0 5516.88 6399.72 213.21 o 2 4 0 20060.73 20530.16 650.41 o 3 4 0 2892.24 3323.69 168.72 o 4 4 0 76.51 55.12 25.88 o 5 4 0 83.79 112.79 39.64 o 6 4 0 7635.34 7519.82 311.21 o 7 4 0 1270.93 1294.92 574.70 o 1 5 0 659.15 482.27 34.69 o 2 5 0 19008.01 20284.44 458.19 o 3 5 0 22960.52 22331.62 757.40 o 4 5 0 21233.28 20626.37 615.88 o 5 5 0 10853.44 10655.88 410.27 o 6 5 0 1895.60 2009.49 191.98 o 7 5 0 770.85 864.22 155.68 o 0 6 0 1718.42 2115.37 124.25 o 1 6 0 22496.18 19993.45 436.76 o 2 6 0 406.22 356.09 39.18 o 3 6 0 1896.86 1794.64 164.46 o 4 6 0 69.61 39.27 27.94 o 5 6 0 838.94 783.79 113.16 o 6 6 0 808.26 926.43 126.73 o 7 6 0 9236.98 10232.74 824.90 o 1 7 0 3900.12 3796.46 123.34 o 2 7 0 23366.23 22378.78 553.02 o 3 7 0 16084.11 15087.52 526.71 o 4 7 0 7066.64 7143.90 321.87 o 5 7 0 3552.97 3555.72 206.60 o 6 7 0 7638.80 7273.32 334.57 o 7 7 0 749.96 809.02 123.02 o 8 7 0 2733.24 2626.14 386.47 o 0 8 0 24935.08 24949.77 709.43 o 1 8 0 772.16 746.64 55.06 o 2 8 0 13704.02 13106.46 435.14 o 3 8 0 1835.30 1948.77 143.36 o 4 8 0 38.47 11.96 30.83 o 5 8 0 2521.28 2410.37 253.76 o 6 8 0 7533.60 7216.25 373.06 o 7 8 0 43.87 31.15 47.03 o 8 8 0 7442.38 6903.54 525.80 o 1 9 0 4154.32 4273.38 181.55 o 2 9 0 10716.65 9901.00 365.72 o 3 9 0 6250.24 7014.02 330.90 o 4 9 0 4047.52 3451.11 285.35 o 5 9 0 4927.22 4755.64 259.81 o 6 9 0 4555.13 3527.17 417.57 o 7 9 0 409.00 474.53 97.33 o 0 10 0 125.03 189.44 55.10 o 1 10 0 26421.25 24794.31 800.73 o 2 10 0 587.92 561.08 89.73 o 3 10 0 1560.53 1704.98 149.16 o 4 10 0 383.75 391.68 82.56 o 5 10 0 2133.02 2383.44 212.37 o 6 10 0 161.10 192.67 64.47 o 7 10 0 13072.37 13626.52 796.47 o 1 11 0 540.33 484.45 106.78 o 2 11 0 5375.90 4866.23 246.02 o 3 11 0 7354.97 7257.47 358.76 o 4 11 0 4023.84 3818.80 330.49 o 5 11 0 3030.80 2587.28 229.22 o 6 11 0 2099.44 2385.56 300.00 o 0 12 0 14134.92 13955.56 1738.14 o 1 12 0 107.21 136.55 58.13 o 2 12 0 12178.90 11200.17 472.56 o 3 12 0 153.76 107.59 49.02 o 4 12 0 281.76 325.55 76.70 o 5 12 0 71.17 42.46 44.54 o 1 13 0 1234.50 1503.48 165.65 o 2 13 0 4257.79 4228.82 250.14 o 3 13 0 1942.22 2034.21 184.10 o 4 13 0 6344.48 7027.55 441.39 o 1 14 0 8643.68 8248.81 2792.44 o 2 14 0 143.49 179.47 65.08 o 3 14 0 1984.97 2192.01 201.67 o 2 15 0 1951.18 2284.91 291.95 o 2 0 1 3761.07 4025.75 126.05 o 3 0 1 87.46 89.09 15.83 o 4 0 1 22236.30 23012.37 508.05 o 5 0 1 1476.93 1738.03 104.70 o -5 1 1 17880.42 17878.50 540.82 o -4 1 1 18415.46 18935.43 507.09 o -3 1 1 11195.27 10804.46 309.90 o -2 1 1 5911.94 5933.76 220.59 o -1 1 1 33061.08 32297.63 1021.45 o 1 1 1 32420.01 35018.63 1297.76 o 2 1 1 6833.26 6724.62 236.90 o 3 1 1 10666.72 10485.75 322.17 o 4 1 1 19406.42 19762.93 747.24 o 5 1 1 19203.59 19282.19 722.93 o -6 2 1 4712.12 5057.58 332.42 o -5 2 1 16594.64 16809.22 542.98 o -4 2 1 2134.70 2184.91 110.79 o -3 2 1 20103.39 20019.91 696.34 o -2 2 1 16776.22 17156.60 497.92 o -1 2 1 6616.92 6788.43 233.05 o 0 2 1 37854.15 34413.32 861.87 o 1 2 1 6255.44 6674.96 277.80 o 2 2 1 14883.21 14732.48 579.82 o 3 2 1 19965.89 20716.99 560.73 o 4 2 1 2280.78 2313.45 144.55 o 5 2 1 16282.71 15722.81 648.82 o 6 2 1 4428.11 4843.59 328.53 o -6 3 1 5594.82 7106.18 555.91 o -5 3 1 9652.95 9828.14 382.97 o -4 3 1 10375.20 9741.64 364.86 o -3 3 1 23431.75 23197.93 786.55 o -2 3 1 28116.80 30610.83 873.46 o -1 3 1 15226.24 15160.59 501.08 o 0 3 1 16331.43 16329.11 366.74 o 1 3 1 19487.99 18657.55 726.12 o 2 3 1 26628.89 29114.38 916.12 o 3 3 1 23477.01 23215.57 750.96 o 4 3 1 11005.07 10377.33 399.05 o 5 3 1 9276.89 8956.40 403.43 o 6 3 1 5663.47 5906.14 268.73 o -7 4 1 4491.54 4867.89 1445.01 o -6 4 1 2750.57 2820.26 197.42 o -5 4 1 7074.92 7484.70 350.06 o -4 4 1 28355.65 30327.25 990.95 o -3 4 1 5642.78 4997.49 235.59 o -2 4 1 16980.59 16079.15 452.61 o -1 4 1 30281.79 27808.40 761.23 o 0 4 1 50.55 62.52 14.66 o 1 4 1 26815.68 25194.32 647.74 o 2 4 1 16568.58 15699.29 601.11 o 3 4 1 6056.81 6043.18 285.55 o 4 4 1 27270.06 27625.90 994.30 o 5 4 1 7551.13 7379.73 329.28 o 6 4 1 3477.94 3908.23 204.11 o 7 4 1 4124.50 4786.10 1037.76 o -7 5 1 4178.44 4075.26 294.25 o -6 5 1 2147.82 2429.11 179.03 o -5 5 1 3951.08 3661.51 347.47 o -4 5 1 14006.21 14581.79 567.89 o -3 5 1 15016.36 15205.43 505.31 o -2 5 1 2887.66 3389.27 131.97 o -1 5 1 8758.87 7747.89 201.31 o 0 5 1 9412.46 9909.04 275.86 o 1 5 1 8263.00 8020.52 285.01 o 2 5 1 2863.22 3376.31 155.46 o 3 5 1 15282.29 14829.37 545.56 o 4 5 1 14892.53 14754.09 575.41 o 5 5 1 3948.21 3636.87 230.94 o 6 5 1 2041.19 2153.95 190.02 o 7 5 1 4020.84 4002.10 373.07 o -7 6 1 272.57 228.44 68.93 o -6 6 1 5970.42 5446.83 274.78 o -5 6 1 10440.24 9889.54 445.66 o -4 6 1 461.11 444.84 69.64 o -3 6 1 39477.33 39784.04 1302.62 o -2 6 1 18607.62 18931.33 557.04 o -1 6 1 3188.79 3400.03 131.34 o 0 6 1 13210.43 13586.24 327.78 o 1 6 1 3541.01 3710.34 180.05 o 2 6 1 18211.49 18196.34 530.15 o 3 6 1 37762.85 37847.11 1359.12 o 4 6 1 462.96 389.11 78.82 o 5 6 1 11127.35 11117.38 592.42 o 6 6 1 5724.09 5396.85 266.40 o 7 6 1 285.92 315.73 80.17 o -8 7 1 1008.71 899.49 324.36 o -7 7 1 3604.63 3454.96 274.46 o -6 7 1 1705.41 1775.81 163.04 o -5 7 1 4886.68 5026.67 278.54 o -4 7 1 5650.45 6412.58 586.68 o -3 7 1 6701.05 6434.04 282.56 o -2 7 1 17368.10 17332.93 520.29 o -1 7 1 13613.07 14298.52 347.93 o 0 7 1 608.07 749.50 65.67 o 1 7 1 13623.44 13834.13 349.22 o 2 7 1 16799.00 17452.12 593.43 o 3 7 1 6713.15 6814.23 323.86 o 4 7 1 6134.43 6190.46 303.07 o 5 7 1 5100.09 5355.43 278.60 o 6 7 1 1296.29 1013.68 125.25 o 7 7 1 3595.32 3810.28 275.73 o 8 7 1 827.60 840.09 227.12 o -8 8 1 379.02 392.10 112.62 o -7 8 1 5017.32 4704.26 466.12 o -6 8 1 4327.34 3914.41 254.05 o -5 8 1 2346.83 2369.39 179.79 o -4 8 1 9807.59 10001.56 580.26 o -3 8 1 4659.40 4874.85 290.17 o -2 8 1 9580.03 9821.37 363.74 o -1 8 1 12972.49 13073.74 359.39 o 0 8 1 811.82 693.19 58.67 o 1 8 1 12539.10 13153.44 358.55 o 2 8 1 9226.99 8984.75 414.68 o 3 8 1 5478.12 5551.44 286.17 o 4 8 1 9689.03 8352.52 486.11 o 5 8 1 2108.12 2049.48 167.58 o 6 8 1 4355.90 4459.97 293.19 o 7 8 1 5372.23 4767.26 320.31 o 8 8 1 411.31 328.83 102.98 o -7 9 1 2470.47 2405.62 226.15 o -6 9 1 4195.00 3912.75 258.09 o -5 9 1 2681.33 2708.40 220.09 o -4 9 1 4687.79 4643.23 267.74 o -3 9 1 4964.18 4909.66 255.96 o -2 9 1 8681.00 8640.96 403.75 o -1 9 1 8130.36 7832.09 268.62 o 0 9 1 9242.02 8683.88 272.51 o 1 9 1 9234.91 8789.18 290.98 o 2 9 1 8746.08 8394.12 362.19 o 3 9 1 4604.84 4290.25 260.36 o 4 9 1 4008.27 3946.31 299.10 o 5 9 1 2593.65 2866.54 261.55 o 6 9 1 4149.74 4202.61 273.18 o 7 9 1 2351.67 2146.50 192.07 o -7 10 1 398.82 398.52 167.04 o -6 10 1 3756.65 3628.98 240.39 o -5 10 1 3082.88 3172.10 225.72 o -4 10 1 458.45 472.50 88.61 o -3 10 1 10515.47 10384.40 607.17 o -2 10 1 4230.13 3464.11 328.69 o -1 10 1 240.61 209.97 52.22 o 0 10 1 9471.31 9863.06 288.60 o 1 10 1 234.15 246.23 54.89 o 2 10 1 4126.38 4097.50 239.75 o 3 10 1 10981.85 10104.16 387.31 o 4 10 1 413.66 467.48 88.22 o 5 10 1 2667.80 2521.17 235.10 o 6 10 1 4215.50 3637.65 287.62 o 7 10 1 435.34 320.69 143.16 o -6 11 1 3112.46 2856.79 339.44 o -5 11 1 1305.54 1257.06 155.82 o -4 11 1 1770.36 1557.71 163.32 o -3 11 1 4514.06 4515.11 513.27 o -2 11 1 7177.99 7267.47 325.99 o -1 11 1 7928.10 7961.86 337.14 o 0 11 1 3347.63 3675.99 148.89 o 1 11 1 8231.07 7827.38 499.72 o 2 11 1 7082.42 7305.38 348.39 o 3 11 1 4132.44 4085.14 262.57 o 4 11 1 2100.15 2580.88 206.09 o 5 11 1 1506.23 1304.92 144.24 o 6 11 1 3156.36 2995.58 317.23 o -5 12 1 1238.83 1538.65 179.56 o -4 12 1 3229.08 2858.26 305.42 o -3 12 1 1634.20 1671.92 165.50 o -2 12 1 2295.42 2163.78 186.05 o -1 12 1 4459.17 4206.17 281.20 o 0 12 1 925.65 1040.19 223.34 o 1 12 1 4407.08 4646.20 246.84 o 2 12 1 2918.88 2665.67 245.66 o 3 12 1 1525.74 1548.91 154.12 o 4 12 1 3002.90 2729.03 205.58 o 5 12 1 1146.85 1245.51 152.10 o -4 13 1 2178.96 2336.43 208.78 o -3 13 1 3161.22 2857.73 214.30 o -2 13 1 3216.65 3086.06 249.91 o -1 13 1 4709.84 5194.40 323.02 o 1 13 1 4566.31 4870.53 270.39 o 2 13 1 3208.50 3282.39 219.08 o 3 13 1 2825.62 2668.02 203.97 o 4 13 1 1968.78 2089.79 192.93 o -3 14 1 3679.76 3262.87 241.41 o -2 14 1 3395.31 3294.84 244.28 o -1 14 1 1210.98 1624.08 462.21 o 1 14 1 1147.52 680.12 268.48 o 2 14 1 2917.01 3124.27 228.14 o 3 14 1 3877.41 3738.91 279.18 o -2 15 1 1028.52 684.44 166.11 o 2 15 1 1162.49 1435.94 238.79 o 4 0 2 23.60 28.51 36.40 o -5 1 2 1942.14 1817.62 254.17 o -4 1 2 901.55 939.41 87.49 o -3 1 2 3543.98 3445.19 274.33 o 3 1 2 2787.88 3226.56 326.63 o 4 1 2 1008.24 1107.27 116.80 o 5 1 2 2357.99 2142.50 252.20 o -6 2 2 11375.45 14070.13 1192.39 o -5 2 2 1432.60 1465.97 136.56 o -4 2 2 33390.15 31449.64 1015.56 o -3 2 2 2216.47 2340.70 139.71 o -2 2 2 36840.38 34147.88 1145.52 o 2 2 2 35048.48 35723.69 1094.19 o 3 2 2 2227.05 2116.25 199.63 o 4 2 2 33210.91 29696.98 1200.25 o 5 2 2 1430.68 1781.75 206.22 o 6 2 2 12460.25 13078.25 1397.46 o -6 3 2 10026.30 10417.12 435.13 o -5 3 2 1523.68 1470.14 143.10 o -4 3 2 3382.23 3493.13 215.82 o -3 3 2 808.86 698.97 88.48 o -2 3 2 18276.35 18047.05 684.50 o -1 3 2 27609.72 25974.37 919.18 o 1 3 2 25285.40 23992.14 1020.93 o 2 3 2 20121.11 20197.63 650.61 o 3 3 2 673.29 722.84 83.78 o 4 3 2 3623.74 3526.56 207.91 o 5 3 2 1974.05 2037.78 174.04 o 6 3 2 9303.20 9128.50 448.52 o -7 4 2 2746.64 2843.67 489.91 o -6 4 2 26.47 44.37 35.06 o -5 4 2 22087.37 21362.13 811.69 o -4 4 2 1188.44 1388.76 125.60 o -3 4 2 31725.81 32123.66 1100.15 o -2 4 2 751.59 811.13 93.89 o -1 4 2 14693.41 15385.29 565.57 o 0 4 2 2913.29 3790.99 204.55 o 1 4 2 13989.23 14599.27 537.16 o 2 4 2 752.35 643.03 81.57 o 3 4 2 32247.10 33111.41 1051.40 o 4 4 2 1180.18 1744.87 254.46 o 5 4 2 22578.04 21330.90 820.51 o 6 4 2 34.28 46.46 41.09 o 7 4 2 3381.59 3403.52 1075.80 o -7 5 2 8446.69 8770.17 485.08 o -6 5 2 5210.81 5301.24 295.24 o -5 5 2 3455.23 3047.53 233.73 o -4 5 2 1573.67 1502.13 134.24 o -3 5 2 3721.33 3587.31 221.22 o -2 5 2 6267.91 6535.00 213.11 o -1 5 2 25923.53 26527.05 728.49 o 0 5 2 42007.45 38417.91 956.72 o 1 5 2 26782.53 25202.06 734.92 o 2 5 2 6099.51 6221.40 280.04 o 3 5 2 3791.07 3749.72 455.26 o 4 5 2 1689.52 1741.70 223.15 o 5 5 2 3743.87 3494.03 479.02 o 6 5 2 5252.94 5668.84 741.20 o 7 5 2 7883.43 8025.83 805.79 o -7 6 2 41.27 11.44 39.54 o -6 6 2 8555.58 8264.05 384.28 o -5 6 2 1689.12 1771.43 162.96 o -4 6 2 23882.51 24776.06 1068.86 o -3 6 2 1044.63 1059.36 106.58 o -2 6 2 29458.57 31031.87 874.33 o -1 6 2 698.10 697.20 62.59 o 0 6 2 7459.99 6217.38 205.21 o 1 6 2 600.31 804.71 88.69 o 2 6 2 26355.62 27372.91 1053.62 o 3 6 2 1125.06 932.15 111.61 o 4 6 2 24155.92 26177.48 964.75 o 5 6 2 1668.33 2069.91 222.43 o 6 6 2 8426.63 8505.82 371.15 o 7 6 2 68.07 57.79 42.68 o -8 7 2 3957.07 6185.94 721.43 o -7 7 2 7380.35 7535.62 468.92 o -6 7 2 5880.09 5823.61 284.98 o -5 7 2 1316.46 1488.15 164.94 o -4 7 2 290.51 287.80 68.12 o -3 7 2 624.42 558.21 85.10 o -2 7 2 11440.66 11422.90 386.03 o -1 7 2 20195.38 20580.82 670.76 o 0 7 2 18016.94 18347.40 468.16 o 1 7 2 20831.48 20086.03 610.79 o 2 7 2 12795.98 13183.30 424.50 o 3 7 2 730.49 854.23 114.24 o 4 7 2 258.90 314.06 77.36 o 5 7 2 1540.55 1523.68 169.52 o 6 7 2 5641.46 4928.59 282.22 o 7 7 2 6905.22 6893.04 373.75 o 8 7 2 4828.38 4617.84 546.80 o -8 8 2 172.94 199.71 101.44 o -7 8 2 1162.04 1176.61 171.32 o -6 8 2 390.30 396.32 96.70 o -5 8 2 14150.40 14897.50 620.08 o -4 8 2 984.00 1150.44 151.96 o -3 8 2 19515.60 20052.88 707.87 o -2 8 2 1108.74 1248.15 117.87 o -1 8 2 8192.36 8342.87 287.47 o 0 8 2 414.55 387.53 51.06 o 1 8 2 9195.75 9549.17 322.82 o 2 8 2 1017.14 921.54 117.52 o 3 8 2 19545.71 21802.62 822.94 o 4 8 2 1019.82 1083.25 143.89 o 5 8 2 13527.33 14039.17 563.43 o 6 8 2 423.20 383.05 79.28 o 7 8 2 1030.15 1145.23 149.17 o 8 8 2 151.20 114.43 83.82 o -7 9 2 3174.85 3267.89 252.06 o -6 9 2 3281.00 2743.70 284.45 o -5 9 2 1932.33 2190.61 179.94 o -4 9 2 125.30 91.22 51.80 o -3 9 2 2405.31 2454.17 187.22 o -2 9 2 3924.06 4352.69 298.10 o -1 9 2 11402.57 11056.50 417.00 o 0 9 2 20064.15 20393.38 519.93 o 1 9 2 9870.58 10064.35 412.05 o 2 9 2 4684.25 5232.95 286.54 o 3 9 2 2635.06 2633.31 211.85 o 4 9 2 158.16 176.24 57.89 o 5 9 2 2092.06 1876.35 192.06 o 6 9 2 3387.64 3531.00 222.87 o 7 9 2 3117.70 3384.67 262.58 o -6 10 2 4166.97 3990.21 269.86 o -5 10 2 2.23 44.00 49.76 o -4 10 2 15489.45 15416.32 1152.55 o -3 10 2 431.72 580.29 97.00 o -2 10 2 12635.31 14614.67 700.64 o -1 10 2 2025.56 2144.96 180.88 o 0 10 2 201.33 271.90 50.17 o 1 10 2 1897.53 1587.85 187.34 o 2 10 2 13728.45 14981.61 754.09 o 3 10 2 490.90 684.83 101.68 o 4 10 2 14472.26 14377.08 626.61 o 5 10 2 0.91 -6.83 34.28 o 6 10 2 3937.41 3865.64 260.70 o -6 11 2 2531.24 3192.31 356.92 o -5 11 2 501.90 601.25 109.70 o -4 11 2 66.62 74.92 50.02 o -3 11 2 830.60 889.95 119.59 o -2 11 2 4364.96 4454.52 375.53 o -1 11 2 8968.94 8774.70 420.65 o 0 11 2 6023.51 5713.04 276.08 o 1 11 2 10904.63 9897.10 396.44 o 2 11 2 4288.67 4537.21 284.68 o 3 11 2 649.97 700.34 122.81 o 4 11 2 83.57 83.86 46.39 o 5 11 2 302.93 253.26 74.99 o 6 11 2 2307.51 2504.32 285.08 o -5 12 2 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