#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:56:59 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181898 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/98/2239865.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_2239865 _cell_angle_alpha 90.000 _cell_angle_beta 99.005 _cell_angle_gamma 90.000 _cell_length_a 15.7272 _cell_length_b 11.5164 _cell_length_c 11.4048 _exptl_crystal_F_000 1156.00 _reflns_d_resolution_high 0.8308 _cod_data_source_file hg5401Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fdw_CoTCP in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 509.48 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 56596.05 57285.60 1032.90 o 6 0 0 6030.07 5442.28 379.74 o 8 0 0 77810.01 80370.41 1618.57 o 10 0 0 14323.75 13594.11 1208.95 o 12 0 0 55198.62 54909.52 2572.60 o 14 0 0 10335.37 9881.42 1152.17 o 16 0 0 24569.38 26216.56 1950.60 o 18 0 0 2706.59 2064.44 604.78 o 3 1 0 2479.16 3006.63 204.81 o 5 1 0 30.06 77.68 28.75 o 7 1 0 2881.74 3195.50 183.40 o 9 1 0 900.39 1111.79 111.24 o 11 1 0 71.31 68.94 45.64 o 13 1 0 10.85 -0.70 155.30 o 15 1 0 59.41 32.49 196.47 o 17 1 0 76.18 184.06 218.37 o 0 2 0 207466.27 141136.86 4725.03 o 2 2 0 67090.41 66662.46 2153.52 o 4 2 0 66916.02 67820.25 827.58 o 6 2 0 33255.00 33637.41 495.40 o 8 2 0 65264.42 64230.03 882.33 o 10 2 0 8143.48 8031.71 378.34 o 12 2 0 48125.19 48330.88 1329.25 o 14 2 0 14008.39 13423.79 1364.28 o 16 2 0 20546.48 20299.32 1761.27 o 18 2 0 2988.51 2542.23 459.51 o 1 3 0 233.09 289.31 80.38 o 3 3 0 1332.85 1668.38 272.97 o 5 3 0 0.52 -15.99 63.04 o 7 3 0 1099.08 1250.39 126.32 o 9 3 0 10.77 -8.77 46.56 o 11 3 0 170.84 241.00 117.90 o 13 3 0 214.88 223.23 206.50 o 15 3 0 81.36 461.25 280.93 o 17 3 0 150.30 328.12 267.80 o 0 4 0 126687.23 132439.03 3992.50 o 2 4 0 27185.27 28421.11 1324.91 o 4 4 0 60639.70 64966.12 1947.60 o 6 4 0 24312.12 25814.50 805.85 o 8 4 0 64877.75 64272.12 1088.35 o 10 4 0 20131.27 21446.08 611.61 o 12 4 0 31104.62 30529.96 1262.05 o 14 4 0 8903.78 9473.91 1195.89 o 16 4 0 14399.05 15873.45 1598.38 o 1 5 0 2246.85 2718.02 212.92 o 3 5 0 8.04 109.75 124.67 o 5 5 0 32.48 78.58 70.97 o 7 5 0 345.70 561.39 153.03 o 9 5 0 1080.66 1373.10 186.65 o 11 5 0 371.50 403.11 147.56 o 13 5 0 23.11 237.73 165.81 o 15 5 0 33.54 -3.53 158.15 o 17 5 0 76.51 187.23 238.91 o 0 6 0 145748.30 174881.42 6701.05 o 2 6 0 15436.19 15468.76 1108.89 o 4 6 0 40661.82 44170.83 1603.02 o 6 6 0 11544.72 12203.70 610.74 o 8 6 0 53015.27 57625.27 1428.92 o 10 6 0 11787.33 12827.27 926.85 o 12 6 0 30422.40 28239.19 1152.59 o 14 6 0 5420.42 6098.09 973.35 o 16 6 0 11074.97 12824.75 1049.89 o 1 7 0 1247.55 1899.05 384.53 o 3 7 0 24.77 55.34 89.50 o 5 7 0 676.83 802.64 235.60 o 7 7 0 2531.46 2791.96 339.97 o 9 7 0 1694.72 1501.96 238.11 o 11 7 0 42.39 37.63 145.64 o 13 7 0 35.27 -87.97 100.80 o 15 7 0 138.55 436.10 262.03 o 0 8 0 49605.87 63402.23 2929.81 o 2 8 0 20939.40 22910.65 1222.94 o 4 8 0 33577.53 35731.34 2062.61 o 6 8 0 11708.58 12617.67 659.38 o 8 8 0 16621.58 17406.61 851.99 o 10 8 0 6919.69 7798.23 672.06 o 12 8 0 17198.62 19376.52 1230.46 o 14 8 0 10416.62 11707.35 1395.01 o 1 9 0 173.47 250.77 171.62 o 3 9 0 5.07 -209.10 221.54 o 5 9 0 586.43 552.39 242.36 o 7 9 0 1907.74 1723.63 358.62 o 9 9 0 535.26 573.21 140.75 o 11 9 0 122.81 189.74 167.49 o 13 9 0 27.86 -21.96 367.40 o 0 10 0 28950.32 35376.58 2863.80 o 2 10 0 13773.18 15586.71 1009.35 o 4 10 0 20933.67 23022.65 1723.27 o 6 10 0 2135.06 2468.95 334.53 o 8 10 0 17158.15 18050.09 890.28 o 10 10 0 5606.87 6083.99 605.61 o 12 10 0 12027.96 14382.49 1092.76 o 1 11 0 1151.23 1756.32 339.21 o 3 11 0 228.65 341.05 159.92 o 5 11 0 228.08 298.83 179.27 o 7 11 0 351.02 422.76 171.69 o 9 11 0 194.90 -89.89 100.17 o 11 11 0 383.97 484.22 297.78 o 0 12 0 14557.81 17438.72 1480.76 o 2 12 0 4638.14 5756.77 602.78 o 4 12 0 13423.49 15178.77 1459.11 o 6 12 0 2919.04 3186.48 494.10 o 8 12 0 10596.90 12072.70 913.53 o 1 13 0 353.80 610.80 199.07 o 3 13 0 2.40 -27.05 126.49 o 5 13 0 24.55 261.20 146.53 o -17 1 1 4135.54 4214.57 555.58 o -15 1 1 26203.21 26963.52 1348.71 o -13 1 1 9072.43 9826.39 1114.38 o -11 1 1 54532.20 49592.60 1224.57 o -9 1 1 19610.72 19648.29 506.35 o -7 1 1 79102.82 76016.07 1596.60 o -5 1 1 53625.91 54648.85 626.41 o -3 1 1 212281.77 211071.75 943.25 o 3 1 1 42743.95 44828.87 474.04 o 5 1 1 62057.45 62516.99 630.35 o 7 1 1 16613.91 15155.26 513.86 o 9 1 1 97139.97 98284.65 1518.31 o 11 1 1 12122.01 11474.79 360.06 o 13 1 1 35107.22 35350.62 2174.17 o 15 1 1 9412.26 9920.10 850.26 o 17 1 1 13187.10 12750.25 999.18 o -18 2 1 108.42 403.49 205.49 o -16 2 1 0.12 8.25 462.07 o -14 2 1 106.60 29.30 192.81 o -12 2 1 26.42 -32.92 69.72 o -10 2 1 1889.47 1703.15 182.90 o -8 2 1 46.19 38.42 43.72 o -6 2 1 380.37 344.52 55.90 o -4 2 1 12670.11 13910.86 309.48 o -2 2 1 3517.59 3742.76 167.04 o 0 2 1 371.47 456.12 70.52 o 2 2 1 17263.11 19008.47 387.24 o 4 2 1 261.91 366.83 61.25 o 6 2 1 308.16 284.53 64.01 o 8 2 1 81.04 75.39 31.35 o 10 2 1 213.22 236.20 61.82 o 12 2 1 22.08 116.30 152.55 o 14 2 1 133.45 121.84 136.45 o 16 2 1 307.70 215.56 288.54 o 18 2 1 134.55 99.27 127.13 o -17 3 1 4150.17 4098.73 791.66 o -15 3 1 18189.65 18312.00 1630.21 o -13 3 1 15593.99 14656.89 1393.91 o -11 3 1 32399.17 33012.02 1134.51 o -9 3 1 25089.82 24149.22 569.56 o -7 3 1 83562.79 81545.73 1086.01 o -5 3 1 39124.95 39908.52 783.10 o -3 3 1 61131.45 62901.89 846.03 o -1 3 1 20867.69 20648.10 459.65 o 1 3 1 153300.77 159508.08 1358.70 o 3 3 1 76991.45 81502.44 1053.95 o 5 3 1 55790.66 54729.07 1348.28 o 7 3 1 25527.61 27564.37 1152.31 o 9 3 1 46545.89 44425.96 1621.87 o 11 3 1 18587.58 18800.59 826.16 o 13 3 1 26912.00 28841.53 2018.62 o 15 3 1 6056.02 6336.59 991.37 o 17 3 1 11224.94 11442.71 1368.91 o -18 4 1 3.40 -199.95 216.68 o -16 4 1 98.12 -52.61 153.10 o -14 4 1 124.78 -282.30 282.30 o -12 4 1 5.17 6.85 57.19 o -10 4 1 1250.31 1426.70 209.20 o -8 4 1 2314.95 2491.29 182.33 o -6 4 1 163.85 122.67 68.41 o -4 4 1 497.59 386.02 155.71 o -2 4 1 3219.64 3670.75 278.45 o 0 4 1 2426.12 2933.98 213.03 o 2 4 1 618.20 725.98 133.13 o 4 4 1 15.69 116.87 134.84 o 6 4 1 5132.43 5842.63 384.77 o 8 4 1 577.98 528.16 121.46 o 10 4 1 112.26 48.69 34.35 o 12 4 1 151.68 99.84 147.65 o 14 4 1 57.06 335.10 241.33 o 16 4 1 9.00 38.84 143.88 o -17 5 1 2181.14 2371.45 446.45 o -15 5 1 19255.29 18778.23 1236.23 o -13 5 1 8821.00 8427.48 598.94 o -11 5 1 40495.17 38755.20 1269.13 o -9 5 1 11042.69 10738.31 420.49 o -7 5 1 67178.50 67147.64 2779.01 o -5 5 1 11417.89 10606.23 639.45 o -3 5 1 105203.41 100278.62 7399.74 o -1 5 1 5881.60 4816.15 347.85 o 1 5 1 124485.13 116278.20 1858.84 o 3 5 1 19563.36 20179.92 1107.29 o 5 5 1 80685.37 80063.49 2913.67 o 7 5 1 18555.81 18421.11 820.44 o 9 5 1 50944.42 51807.77 1264.00 o 11 5 1 3888.99 3902.11 446.80 o 13 5 1 22104.25 22809.30 1895.93 o 15 5 1 5516.05 6747.73 1071.97 o 17 5 1 14564.81 14947.34 1632.41 o -16 6 1 8.89 -99.81 227.27 o -14 6 1 0.91 -114.55 281.54 o -12 6 1 2295.57 2354.33 394.13 o -10 6 1 981.56 794.88 165.91 o -8 6 1 404.11 411.90 97.73 o -6 6 1 741.45 930.08 184.72 o -4 6 1 509.37 274.36 184.00 o -2 6 1 14.25 68.97 86.55 o 0 6 1 15.55 -66.64 78.31 o 2 6 1 293.18 245.35 100.69 o 4 6 1 1734.52 2018.17 287.26 o 6 6 1 910.74 1247.46 229.67 o 8 6 1 2292.87 2653.78 316.85 o 10 6 1 767.78 878.52 163.54 o 12 6 1 47.46 46.83 195.25 o 14 6 1 45.04 160.50 183.29 o 16 6 1 221.26 188.67 290.53 o -15 7 1 14866.99 14399.13 1575.59 o -13 7 1 3520.80 3462.85 483.17 o -11 7 1 28887.94 28973.10 1469.30 o -9 7 1 9909.45 9780.79 573.07 o -7 7 1 40192.02 41023.69 1176.24 o -5 7 1 18569.73 18264.28 897.71 o -3 7 1 41149.63 38946.55 1308.08 o -1 7 1 19920.77 19903.49 807.43 o 1 7 1 56811.26 52404.86 2037.65 o 3 7 1 18018.60 18636.06 905.66 o 5 7 1 37081.36 40569.68 1377.59 o 7 7 1 7175.32 7723.38 595.48 o 9 7 1 45485.39 46840.11 1265.78 o 11 7 1 5859.65 6227.92 622.86 o 13 7 1 15743.11 15791.86 1560.88 o 15 7 1 5451.89 5616.46 966.54 o -14 8 1 633.83 797.83 374.38 o -12 8 1 6.04 -106.11 278.51 o -10 8 1 135.37 -139.37 144.44 o -8 8 1 486.34 578.71 143.89 o -6 8 1 856.17 642.77 133.35 o -4 8 1 26.66 79.73 160.85 o -2 8 1 179.88 74.11 155.27 o 0 8 1 600.13 33.22 531.41 o 2 8 1 763.09 970.21 286.41 o 4 8 1 951.58 951.10 200.32 o 6 8 1 32.25 58.61 76.90 o 8 8 1 129.46 52.99 82.13 o 10 8 1 322.01 158.67 167.12 o 12 8 1 50.83 -164.95 164.95 o 14 8 1 108.30 17.01 107.73 o -13 9 1 8133.91 7627.88 769.79 o -11 9 1 9052.15 9267.32 877.82 o -9 9 1 8143.82 8373.90 668.85 o -7 9 1 26889.62 27977.59 1008.19 o -5 9 1 13158.86 13563.62 724.69 o -3 9 1 24290.65 28211.63 1343.44 o -1 9 1 13507.91 15366.04 1157.45 o 1 9 1 35474.72 39802.84 1822.34 o 3 9 1 10624.63 9493.03 743.28 o 5 9 1 16526.26 17222.97 854.92 o 7 9 1 11457.47 12363.17 719.65 o 9 9 1 13307.18 14544.12 905.47 o 11 9 1 11649.76 12004.98 839.80 o 13 9 1 10161.82 11353.81 1227.37 o -12 10 1 21.58 -117.94 148.65 o -10 10 1 1007.11 1294.46 521.58 o -8 10 1 886.23 1037.48 201.23 o -6 10 1 57.51 133.61 152.78 o -4 10 1 2.02 -78.72 123.97 o -2 10 1 5.08 20.99 141.08 o 0 10 1 479.72 365.39 163.38 o 2 10 1 259.66 205.36 160.38 o 4 10 1 79.60 -74.66 140.44 o 6 10 1 1422.63 1617.20 257.95 o 8 10 1 705.61 705.11 167.56 o 10 10 1 24.18 -15.92 247.90 o 12 10 1 266.07 467.48 175.10 o -11 11 1 9517.40 10103.96 929.62 o -9 11 1 3290.01 3645.46 452.58 o -7 11 1 17413.68 18849.23 914.34 o -5 11 1 5974.14 6954.58 745.95 o -3 11 1 13752.04 15279.87 1128.42 o -1 11 1 9397.72 10853.27 964.62 o 1 11 1 18966.72 20626.02 1342.85 o 3 11 1 3612.55 4128.80 587.09 o 5 11 1 17539.84 18085.71 1192.42 o 7 11 1 5898.81 8516.69 775.09 o 9 11 1 11289.24 15568.74 1350.72 o 11 11 1 2577.23 3139.41 566.67 o -8 12 1 51.31 13.87 336.88 o -6 12 1 337.60 15.92 223.89 o -4 12 1 846.40 826.77 331.12 o -2 12 1 84.91 -147.06 147.06 o 0 12 1 707.95 892.65 241.40 o 2 12 1 1157.12 1597.30 376.42 o 4 12 1 12.20 -180.35 180.35 o 6 12 1 242.63 624.63 235.97 o 8 12 1 883.03 1286.33 296.47 o -5 13 1 3435.50 4135.50 561.78 o -3 13 1 5546.11 6082.85 698.64 o -1 13 1 4854.54 5648.18 769.58 o 1 13 1 10354.71 12665.01 1032.26 o 3 13 1 4836.22 6844.25 746.69 o 5 13 1 7025.08 8373.33 805.77 o -18 0 2 16474.28 15197.94 1488.50 o -16 0 2 2931.02 3349.07 661.39 o -14 0 2 32869.74 33540.79 2013.52 o -12 0 2 21932.58 21842.50 1540.27 o -10 0 2 65474.99 52512.47 2767.80 o -8 0 2 11568.39 12577.45 534.95 o -6 0 2 173448.41 185673.84 3120.47 o -4 0 2 16989.11 20213.00 470.56 o -2 0 2 259566.58 276134.97 1522.49 o 0 0 2 39547.09 42204.30 848.04 o 2 0 2 196795.72 204978.86 2958.58 o 4 0 2 39431.79 40494.37 931.15 o 6 0 2 97165.39 101437.80 1171.16 o 8 0 2 8343.54 7807.48 319.35 o 10 0 2 57228.95 55058.15 971.52 o 12 0 2 7800.24 8243.38 623.70 o 14 0 2 31688.05 31563.01 2135.89 o 16 0 2 4680.80 4219.14 800.68 o 18 0 2 16162.43 16079.35 1636.48 o -17 1 2 13.61 28.21 199.83 o -15 1 2 98.48 76.37 90.92 o -13 1 2 473.26 127.61 288.25 o -11 1 2 10.49 93.73 43.90 o -9 1 2 121.05 120.49 34.36 o -7 1 2 1013.76 1064.51 80.99 o -5 1 2 16601.36 18518.08 342.60 o -3 1 2 16944.89 19091.48 321.17 o -1 1 2 5944.99 6722.61 180.49 o 1 1 2 475.82 509.68 52.54 o 3 1 2 296.01 279.99 47.03 o 5 1 2 6722.24 7253.55 240.07 o 7 1 2 405.18 461.15 58.53 o 9 1 2 7.08 52.65 33.65 o 11 1 2 16.99 -64.24 64.24 o 13 1 2 287.21 124.51 174.35 o 15 1 2 0.02 -63.08 240.09 o 17 1 2 782.14 412.77 404.98 o -18 2 2 14238.16 16230.24 1103.93 o -16 2 2 4146.79 4362.36 553.45 o -14 2 2 30499.03 31352.24 2002.22 o -12 2 2 15756.78 16573.26 726.71 o -10 2 2 51427.66 46952.56 1124.00 o -8 2 2 32127.44 32595.56 529.69 o -6 2 2 93629.92 94152.95 983.83 o -4 2 2 24584.13 24637.96 448.07 o -2 2 2 46180.91 46619.45 708.74 o 0 2 2 62543.33 61953.95 832.83 o 2 2 2 170550.58 171783.48 1533.99 o 4 2 2 47108.80 49753.71 1055.03 o 6 2 2 79559.50 80441.25 1068.49 o 8 2 2 8280.47 8331.42 472.83 o 10 2 2 49455.68 46987.68 858.63 o 12 2 2 9920.42 8599.02 647.37 o 14 2 2 21868.27 21243.99 1773.22 o 16 2 2 11329.43 10290.69 1283.29 o -17 3 2 0.76 -79.18 205.71 o -15 3 2 376.37 438.25 264.13 o -13 3 2 33.37 -42.64 223.62 o -11 3 2 335.85 264.15 72.74 o -9 3 2 78.97 92.50 68.57 o -7 3 2 129.46 75.98 46.46 o -5 3 2 6.14 70.99 111.85 o -3 3 2 149.99 112.90 49.20 o -1 3 2 4.25 -30.45 50.28 o 1 3 2 580.49 412.50 85.51 o 3 3 2 4767.50 5250.65 293.48 o 5 3 2 8.56 20.70 55.09 o 7 3 2 4328.55 4946.12 257.07 o 9 3 2 10.82 30.17 51.64 o 11 3 2 4.05 77.31 139.64 o 13 3 2 0.50 -36.73 267.26 o 15 3 2 368.60 -57.77 173.25 o 17 3 2 2.74 -54.27 180.98 o -18 4 2 10839.74 11966.71 1023.91 o -16 4 2 4100.37 4308.90 595.87 o -14 4 2 17203.77 15837.90 1093.03 o -12 4 2 15799.62 16021.21 753.20 o -10 4 2 52682.80 53152.89 1098.23 o -8 4 2 25208.45 23923.03 693.07 o -6 4 2 80099.84 78936.56 1670.03 o -4 4 2 18130.61 18554.17 892.90 o -2 4 2 53999.60 53173.83 1289.05 o 0 4 2 31503.89 30836.02 752.91 o 2 4 2 138866.98 140941.86 2553.76 o 4 4 2 39129.71 39759.96 1079.08 o 6 4 2 43122.16 42036.10 1118.05 o 8 4 2 12903.58 13117.42 675.37 o 10 4 2 37429.55 37975.00 1031.13 o 12 4 2 8438.43 7476.51 589.40 o 14 4 2 20285.08 22359.28 1872.06 o 16 4 2 8722.97 9849.43 1292.35 o -17 5 2 16.97 -219.82 219.82 o -15 5 2 193.95 230.51 154.31 o -13 5 2 264.52 45.68 88.27 o -11 5 2 421.42 267.99 139.10 o -9 5 2 32.83 -21.00 95.52 o -7 5 2 94.94 98.80 94.06 o -5 5 2 3616.18 4041.96 439.61 o -3 5 2 1246.44 1414.00 235.00 o -1 5 2 1353.26 1135.26 195.37 o 1 5 2 2270.35 2857.65 254.82 o 3 5 2 2266.64 2874.75 294.49 o 5 5 2 83.95 261.48 103.40 o 7 5 2 96.24 95.03 146.84 o 9 5 2 4.19 1.52 114.07 o 11 5 2 18.80 23.01 103.09 o 13 5 2 115.88 353.45 292.30 o 15 5 2 73.04 566.08 335.53 o -16 6 2 1591.66 1645.70 580.66 o -14 6 2 17746.98 18723.20 1771.69 o -12 6 2 11947.23 10439.43 813.88 o -10 6 2 40043.70 39996.51 1274.26 o -8 6 2 12522.63 10655.12 713.02 o -6 6 2 60002.06 52207.79 2014.20 o -4 6 2 7980.61 7126.45 598.23 o -2 6 2 66340.00 62097.10 3770.44 o 0 6 2 16834.84 14527.45 1151.44 o 2 6 2 77770.48 74685.77 1789.41 o 4 6 2 21571.65 21547.64 954.75 o 6 6 2 50030.43 44721.49 3601.20 o 8 6 2 5546.24 5357.71 549.31 o 10 6 2 28641.39 29544.70 2059.41 o 12 6 2 7049.12 6745.37 606.92 o 14 6 2 17552.24 21060.46 1900.33 o 16 6 2 4611.23 6020.02 1041.85 o -15 7 2 528.36 1005.98 458.77 o -13 7 2 134.21 182.95 265.22 o -11 7 2 312.43 78.91 146.33 o -9 7 2 2249.53 2593.21 347.81 o -7 7 2 151.17 88.02 100.11 o -5 7 2 203.19 -133.26 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