#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:30:44 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181866 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/96/2019635.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_2019635 _cell_angle_alpha 90.000 _cell_angle_beta 109.779 _cell_angle_gamma 90.000 _cell_length_a 23.0493 _cell_length_b 17.0670 _cell_length_c 21.5433 _exptl_crystal_F_000 3264.00 _reflns_d_resolution_high 0.8383 _cod_data_source_file ov30501sup2.hkl _cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' 02249 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 767.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_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 2 0 0 3544.62 3927.47 118.79 o 4 0 0 5426.07 5299.05 171.31 o 6 0 0 30751.28 30251.75 1220.24 o 8 0 0 48010.72 47987.49 1938.12 o 10 0 0 1420.58 1362.07 135.50 o 12 0 0 4952.58 5868.75 241.60 o 14 0 0 2096.66 1936.35 190.36 o 16 0 0 4383.13 3863.61 412.67 o 18 0 0 1046.88 1301.75 322.24 o 20 0 0 553.26 1355.39 411.93 o 22 0 0 5.13 259.12 411.93 o 24 0 0 4627.89 4850.17 578.03 o 1 1 0 4898.11 4311.12 97.83 o 3 1 0 25763.80 23911.86 522.11 o 5 1 0 48713.53 45718.59 907.94 o 7 1 0 3464.80 3594.46 106.73 o 9 1 0 578.01 820.69 100.55 o 11 1 0 8512.98 8802.49 214.57 o 13 1 0 1794.17 1942.85 121.25 o 15 1 0 1891.37 1766.86 132.51 o 17 1 0 805.55 1084.81 177.30 o 19 1 0 507.09 622.18 218.81 o 21 1 0 3049.94 2867.26 319.36 o 23 1 0 1288.66 1436.58 326.49 o 25 1 0 64.70 324.90 333.46 o 0 2 0 112126.19 100751.15 2801.61 o 2 2 0 13.88 28.01 33.03 o 4 2 0 5218.79 5292.76 141.14 o 6 2 0 24744.92 23052.12 539.22 o 8 2 0 7560.88 7563.99 178.00 o 10 2 0 4429.64 4638.35 137.89 o 12 2 0 1947.15 1998.16 113.26 o 14 2 0 1757.95 1661.88 123.17 o 16 2 0 4832.31 4705.09 194.45 o 18 2 0 6267.89 6210.06 276.19 o 20 2 0 5.91 -27.98 266.68 o 22 2 0 4.21 129.53 385.36 o 24 2 0 2851.52 2640.01 468.41 o 1 3 0 22682.94 21514.74 431.46 o 3 3 0 3528.93 3582.84 98.43 o 5 3 0 43810.76 40365.72 878.15 o 7 3 0 1286.98 1300.48 83.09 o 9 3 0 359.91 468.87 130.60 o 11 3 0 16678.13 15701.90 378.03 o 13 3 0 25961.22 26763.65 560.48 o 15 3 0 3849.29 3704.00 174.26 o 17 3 0 7006.57 6917.12 276.34 o 19 3 0 521.67 613.15 244.54 o 21 3 0 2571.62 2506.72 536.70 o 23 3 0 503.17 1096.55 330.99 o 25 3 0 893.43 1177.17 359.19 o 0 4 0 216.64 82.98 96.40 o 2 4 0 380.21 420.21 130.74 o 4 4 0 7240.21 7566.02 159.19 o 6 4 0 2638.90 2632.82 101.37 o 8 4 0 2760.90 2884.94 117.70 o 10 4 0 447.60 393.37 99.24 o 12 4 0 4547.51 4158.13 160.28 o 14 4 0 2550.59 2573.11 175.88 o 16 4 0 6823.50 6426.22 340.44 o 18 4 0 1298.19 1193.91 207.14 o 20 4 0 7.80 131.07 210.98 o 22 4 0 2713.56 2634.98 289.21 o 24 4 0 36.07 170.88 324.47 o 1 5 0 24799.73 24482.10 548.35 o 3 5 0 15882.12 16553.59 344.59 o 5 5 0 44489.65 41741.84 1254.12 o 7 5 0 6671.38 6900.55 187.42 o 9 5 0 932.31 1026.36 100.85 o 11 5 0 42127.38 41842.78 929.37 o 13 5 0 237.60 118.55 119.06 o 15 5 0 9448.65 9596.23 393.82 o 17 5 0 47.67 583.16 373.92 o 19 5 0 1343.58 1790.73 247.46 o 21 5 0 968.68 626.96 244.34 o 23 5 0 429.36 977.45 513.84 o 25 5 0 538.20 573.63 367.70 o 0 6 0 19918.43 19970.00 582.98 o 2 6 0 1069.68 1155.06 77.93 o 4 6 0 4787.04 4968.44 134.33 o 6 6 0 229.79 39.45 74.88 o 8 6 0 24648.33 24880.80 632.09 o 10 6 0 1027.15 950.65 117.55 o 12 6 0 8455.01 8796.49 287.35 o 14 6 0 3634.05 3887.01 322.22 o 16 6 0 21366.68 20776.64 576.74 o 18 6 0 3089.85 2700.58 227.32 o 20 6 0 1711.49 2269.07 234.59 o 22 6 0 218.99 -144.23 298.30 o 24 6 0 159.82 899.16 376.37 o 1 7 0 7066.77 7205.40 176.03 o 3 7 0 1228.93 1296.25 92.61 o 5 7 0 14.87 -14.80 83.11 o 7 7 0 12339.78 12709.64 284.91 o 9 7 0 16798.45 17928.26 482.71 o 11 7 0 317.18 269.57 357.95 o 13 7 0 397.95 572.81 163.47 o 15 7 0 558.50 1054.03 386.74 o 17 7 0 293.90 605.05 285.69 o 19 7 0 301.07 78.64 208.01 o 21 7 0 1102.08 1109.62 236.82 o 23 7 0 41.45 405.68 284.82 o 0 8 0 5650.67 5886.86 229.27 o 2 8 0 29.53 80.53 120.18 o 4 8 0 0.94 156.28 98.67 o 6 8 0 18.17 58.20 93.97 o 8 8 0 3007.61 2699.52 136.50 o 10 8 0 292.71 85.87 215.96 o 12 8 0 20.49 168.44 149.82 o 14 8 0 1747.58 2112.29 201.62 o 16 8 0 4923.21 4461.19 331.81 o 18 8 0 944.05 1063.53 207.40 o 20 8 0 0.26 -59.90 220.47 o 22 8 0 787.96 1789.01 490.58 o 1 9 0 38234.79 38534.86 783.19 o 3 9 0 32883.16 31834.76 652.80 o 5 9 0 3195.13 3093.82 129.65 o 7 9 0 4061.59 4176.36 145.59 o 9 9 0 4285.13 4178.15 225.61 o 11 9 0 3511.32 3918.93 265.64 o 13 9 0 743.75 806.47 186.03 o 15 9 0 1171.59 1123.07 206.24 o 17 9 0 1662.41 1773.33 210.58 o 19 9 0 132.11 -35.37 218.93 o 21 9 0 272.49 120.64 241.75 o 23 9 0 1249.92 1468.28 464.13 o 0 10 0 1011.06 1184.72 189.98 o 2 10 0 393.18 496.63 111.08 o 4 10 0 3082.76 3424.03 140.94 o 6 10 0 578.29 788.26 117.64 o 8 10 0 930.04 946.01 136.02 o 10 10 0 251.28 359.03 168.35 o 12 10 0 467.56 457.50 187.59 o 14 10 0 646.69 496.19 199.81 o 16 10 0 644.13 819.67 251.96 o 18 10 0 183.29 367.14 225.63 o 20 10 0 3088.73 3231.58 390.31 o 22 10 0 374.73 1206.98 296.78 o 1 11 0 2089.36 2577.53 177.23 o 3 11 0 5916.66 6456.50 195.60 o 5 11 0 5182.35 5138.37 173.33 o 7 11 0 580.14 502.05 124.55 o 9 11 0 1254.27 1361.19 179.59 o 11 11 0 2244.72 2427.42 212.73 o 13 11 0 1650.22 1783.04 210.51 o 15 11 0 59.74 -93.50 203.50 o 17 11 0 465.05 785.52 322.66 o 19 11 0 257.98 438.54 271.67 o 21 11 0 2919.81 2632.18 462.24 o 0 12 0 16897.04 17549.95 560.89 o 2 12 0 9266.19 9611.26 254.53 o 4 12 0 12173.63 12095.34 297.70 o 6 12 0 657.03 575.94 140.15 o 8 12 0 99.72 130.16 194.93 o 10 12 0 5.19 -120.43 209.97 o 12 12 0 2039.50 2635.28 273.31 o 14 12 0 5777.27 5201.12 272.26 o 16 12 0 4.84 -202.94 340.39 o 18 12 0 895.20 712.38 315.76 o 20 12 0 456.82 349.67 784.00 o 1 13 0 8542.64 8045.51 235.55 o 3 13 0 7886.63 8198.18 240.08 o 5 13 0 2079.26 2005.96 152.86 o 7 13 0 5568.67 5250.68 249.54 o 9 13 0 1996.91 1864.18 260.04 o 11 13 0 6542.00 5915.97 609.83 o 13 13 0 1384.28 1309.80 320.82 o 15 13 0 48.92 591.69 287.05 o 17 13 0 684.92 655.47 312.84 o 19 13 0 245.93 372.10 420.30 o 0 14 0 8949.41 8738.16 367.77 o 2 14 0 519.35 470.10 186.45 o 4 14 0 2149.74 2288.12 171.36 o 6 14 0 1769.37 1999.86 243.22 o 8 14 0 4616.05 4397.80 298.14 o 10 14 0 495.85 231.38 251.51 o 12 14 0 2077.17 2658.17 297.81 o 14 14 0 1985.71 1879.98 307.05 o 16 14 0 525.02 523.35 355.85 o 18 14 0 652.57 1391.96 473.73 o 1 15 0 1957.88 1817.95 214.35 o 3 15 0 2437.84 2038.91 195.65 o 5 15 0 967.42 950.18 246.72 o 7 15 0 2038.40 2145.79 267.76 o 9 15 0 1760.82 1480.56 270.10 o 11 15 0 110.69 -405.29 458.44 o 13 15 0 55.58 265.18 300.81 o 15 15 0 1128.92 1579.25 325.13 o 17 15 0 2915.58 3222.20 670.22 o 0 16 0 244.72 294.36 324.06 o 2 16 0 59.16 146.96 261.80 o 4 16 0 667.54 885.91 331.98 o 6 16 0 1072.47 1137.12 271.28 o 8 16 0 1830.31 1710.79 285.37 o 10 16 0 421.41 1811.15 1109.56 o 12 16 0 52.29 539.33 335.40 o 14 16 0 27.41 103.66 328.42 o 1 17 0 350.98 558.13 314.55 o 3 17 0 850.78 1247.63 354.12 o 5 17 0 612.08 1054.16 886.98 o 7 17 0 804.12 1233.36 408.61 o 9 17 0 962.01 1149.82 387.82 o 11 17 0 27.59 -93.02 551.46 o 13 17 0 269.46 562.64 414.80 o 0 18 0 873.34 653.70 356.96 o 2 18 0 1649.77 1716.81 989.97 o 4 18 0 3449.08 4281.05 441.54 o 6 18 0 478.31 61.92 501.63 o 8 18 0 32.23 709.23 415.60 o 10 18 0 191.02 280.23 422.51 o 12 18 0 2941.46 4737.22 717.56 o 1 19 0 134.60 807.25 394.64 o 3 19 0 91.09 356.78 382.87 o 5 19 0 289.97 465.08 591.32 o 7 19 0 90.12 511.23 426.83 o 9 19 0 774.03 2349.33 727.53 o 2 20 0 2.94 -418.58 597.97 o 4 20 0 1333.94 736.45 450.94 o -25 1 1 464.00 739.69 326.29 o -23 1 1 163.83 40.61 348.81 o -21 1 1 7607.69 6872.64 338.16 o -19 1 1 4784.39 4676.42 327.53 o -17 1 1 5895.04 6115.58 225.07 o -15 1 1 1538.43 1625.69 130.49 o -13 1 1 3558.84 3548.92 137.48 o -11 1 1 54213.66 53429.50 1069.84 o -9 1 1 103.53 283.90 88.64 o -7 1 1 48640.49 46340.00 1007.09 o -5 1 1 4482.87 4951.87 154.19 o -3 1 1 221360.39 184561.06 4388.34 o -1 1 1 11615.38 11011.78 313.97 o 1 1 1 224.27 158.37 28.09 o 3 1 1 8138.89 7846.16 181.66 o 5 1 1 146.12 84.24 61.86 o 7 1 1 3247.71 3741.68 108.36 o 9 1 1 6790.02 7000.99 173.86 o 11 1 1 727.59 466.46 95.24 o 13 1 1 3814.08 3448.30 138.43 o 15 1 1 814.89 706.50 142.18 o 17 1 1 103.33 537.31 295.12 o 19 1 1 680.25 254.61 292.34 o 21 1 1 513.90 326.87 348.81 o 23 1 1 1208.37 1109.54 813.90 o 25 1 1 45.13 252.66 340.59 o -26 2 1 153.05 509.88 354.68 o -24 2 1 1643.13 1718.74 326.29 o -22 2 1 167.69 307.98 241.68 o -20 2 1 39.10 -69.66 225.85 o -18 2 1 1544.61 1246.97 197.43 o -16 2 1 255.17 350.01 146.52 o -14 2 1 5020.58 5045.06 166.85 o -12 2 1 7769.71 8324.09 211.14 o -10 2 1 2920.31 3354.02 137.66 o -8 2 1 24275.51 23759.38 533.54 o -6 2 1 6953.39 7593.04 193.21 o -4 2 1 32060.65 28897.87 630.10 o -2 2 1 19928.49 18486.34 469.99 o 0 2 1 83894.16 71773.30 1739.44 o 2 2 1 658.20 943.58 60.85 o 4 2 1 42961.02 39244.17 999.55 o 6 2 1 1904.01 1645.75 95.47 o 8 2 1 4740.40 4699.59 144.21 o 10 2 1 16487.21 16575.88 355.48 o 12 2 1 12.53 -41.69 110.34 o 14 2 1 6245.48 6265.13 210.10 o 16 2 1 3050.24 2994.54 198.43 o 18 2 1 2357.34 2195.69 244.74 o 20 2 1 70.00 733.26 309.65 o 22 2 1 105.01 -103.83 301.69 o 24 2 1 2219.58 2211.22 351.51 o -25 3 1 1248.19 1274.15 352.26 o -23 3 1 488.73 686.22 268.97 o -21 3 1 28.65 71.64 242.73 o -19 3 1 1284.98 1285.00 203.09 o -17 3 1 788.95 995.81 177.88 o -15 3 1 928.93 838.76 195.18 o -13 3 1 493.73 412.78 103.28 o -11 3 1 5655.88 5534.99 177.84 o -9 3 1 221.94 65.04 90.58 o -7 3 1 1648.14 1699.52 92.25 o -5 3 1 6196.08 6372.30 167.11 o -3 3 1 4719.17 5216.83 128.52 o -1 3 1 44378.57 41235.15 901.71 o 1 3 1 27140.20 27079.36 685.48 o 3 3 1 465.45 689.65 100.86 o 5 3 1 8.94 -69.95 122.85 o 7 3 1 3.96 31.64 80.48 o 9 3 1 1659.95 1853.33 114.24 o 11 3 1 252.13 273.36 105.96 o 13 3 1 981.33 935.33 124.25 o 15 3 1 417.11 157.34 233.03 o 17 3 1 1076.16 1124.66 194.40 o 19 3 1 1001.38 1230.00 236.27 o 21 3 1 450.74 856.67 382.01 o 23 3 1 179.90 638.85 304.40 o 25 3 1 307.79 383.82 354.49 o -24 4 1 4663.40 5112.94 730.85 o -22 4 1 367.31 53.30 259.69 o -20 4 1 920.57 833.96 246.46 o -18 4 1 108.05 377.93 194.57 o -16 4 1 8921.34 8846.29 310.22 o -14 4 1 1522.16 1545.95 139.53 o -12 4 1 4312.40 4424.08 261.69 o -10 4 1 102.80 6.45 105.26 o -8 4 1 3498.52 3178.88 122.61 o -6 4 1 10291.75 10160.37 246.96 o -4 4 1 3681.01 4107.54 112.68 o -2 4 1 3851.73 4108.94 113.35 o 0 4 1 2088.46 2110.99 83.66 o 2 4 1 39271.06 38428.31 844.84 o 4 4 1 3832.57 3804.13 119.06 o 6 4 1 6342.00 6350.45 196.35 o 8 4 1 3984.54 3383.71 124.15 o 10 4 1 6123.20 5976.88 180.41 o 12 4 1 5369.55 5543.28 220.61 o 14 4 1 521.10 369.99 178.27 o 16 4 1 4595.96 5258.30 244.37 o 18 4 1 11882.60 11749.78 384.55 o 20 4 1 1.76 -19.93 365.42 o 22 4 1 297.99 384.67 265.66 o 24 4 1 48.92 6.93 329.19 o -25 5 1 28.51 11.33 349.98 o -23 5 1 52.68 146.58 425.22 o -21 5 1 3004.49 3183.82 252.65 o -19 5 1 153.44 313.18 202.99 o -17 5 1 21.97 314.37 219.48 o -15 5 1 3920.79 4150.66 220.10 o -13 5 1 7845.65 8197.75 324.79 o -11 5 1 1815.73 1679.54 136.34 o -9 5 1 1891.80 1530.60 166.35 o -7 5 1 4741.12 5005.36 142.13 o -5 5 1 740.58 703.08 72.10 o -3 5 1 5965.57 6464.40 154.71 o -1 5 1 24181.37 22780.60 463.77 o 1 5 1 6.69 140.39 105.50 o 3 5 1 2124.38 1949.88 82.45 o 5 5 1 6510.78 6533.62 174.91 o 7 5 1 1592.33 1614.37 124.97 o 9 5 1 12218.88 11881.28 335.80 o 11 5 1 7912.93 7645.50 218.96 o 13 5 1 19357.65 18660.26 509.00 o 15 5 1 23692.23 23047.99 622.05 o 17 5 1 273.29 535.47 189.52 o 19 5 1 3.57 79.80 209.67 o 21 5 1 411.37 270.65 256.28 o 23 5 1 712.50 1610.67 392.17 o -24 6 1 156.47 271.05 388.68 o -22 6 1 413.02 330.12 307.84 o -20 6 1 3146.42 2834.85 239.39 o -18 6 1 1416.92 1385.41 208.30 o -16 6 1 4600.83 4560.36 236.98 o -14 6 1 212.82 181.13 184.37 o -12 6 1 10724.14 10939.39 290.55 o -10 6 1 180.52 22.27 169.68 o -8 6 1 1563.15 1482.98 154.28 o -6 6 1 5546.80 6072.88 176.30 o -4 6 1 21621.82 20903.86 431.66 o -2 6 1 17803.68 17978.14 374.34 o 0 6 1 23246.91 23344.76 476.82 o 2 6 1 104.51 192.87 78.12 o 4 6 1 6732.52 6690.67 164.31 o 6 6 1 2912.86 3258.98 108.90 o 8 6 1 9294.07 10040.75 297.05 o 10 6 1 612.05 757.94 252.36 o 12 6 1 443.81 173.37 215.77 o 14 6 1 450.41 1657.35 580.19 o 16 6 1 2545.05 2587.40 237.83 o 18 6 1 7369.01 7002.53 293.38 o 20 6 1 2185.08 1829.83 264.68 o 22 6 1 2096.22 1534.15 285.71 o 24 6 1 386.49 1177.71 493.70 o -23 7 1 39.15 -40.54 324.06 o -21 7 1 600.59 701.02 233.64 o -19 7 1 2549.69 2707.10 235.63 o -17 7 1 6.48 4.52 234.34 o -15 7 1 3049.85 4706.02 642.55 o -13 7 1 3644.28 2858.74 283.97 o -11 7 1 19466.26 20937.42 497.87 o -9 7 1 3014.97 2961.73 146.32 o -7 7 1 1549.98 1783.17 115.36 o -5 7 1 2544.67 2597.61 109.31 o -3 7 1 49425.20 47094.96 943.29 o -1 7 1 4485.93 5097.58 141.40 o 1 7 1 4.84 -75.57 81.31 o 3 7 1 6846.53 6874.39 173.62 o 5 7 1 54169.32 55650.05 1247.06 o 7 7 1 5515.02 5283.09 171.19 o 9 7 1 934.48 1096.72 140.59 o 11 7 1 8381.37 9288.17 401.82 o 13 7 1 18401.18 19153.86 532.14 o 15 7 1 13566.47 14586.52 697.54 o 17 7 1 2824.64 2548.39 224.58 o 19 7 1 190.39 368.15 235.95 o 21 7 1 1894.36 1922.73 280.98 o 23 7 1 258.29 257.75 342.86 o -24 8 1 522.24 564.23 315.26 o -22 8 1 1545.80 1418.81 252.60 o -20 8 1 8831.57 8544.90 347.09 o -18 8 1 24.79 -49.06 193.58 o -16 8 1 156.96 146.17 186.55 o -14 8 1 1680.13 1617.72 192.35 o -12 8 1 14688.93 15111.54 615.67 o -10 8 1 6328.82 6765.23 214.16 o -8 8 1 399.17 538.29 113.01 o -6 8 1 1353.01 1402.47 104.00 o -4 8 1 131.40 357.11 91.01 o -2 8 1 10061.25 10571.27 244.25 o 0 8 1 2689.65 3245.19 121.53 o 2 8 1 612.54 313.79 105.25 o 4 8 1 15665.13 16326.81 353.79 o 6 8 1 576.00 826.92 94.94 o 8 8 1 4742.26 4665.80 241.91 o 10 8 1 871.52 851.38 211.94 o 12 8 1 643.02 536.48 175.02 o 14 8 1 2358.59 2095.90 203.02 o 16 8 1 25.87 88.74 187.88 o 18 8 1 35.41 649.47 286.19 o 20 8 1 7.87 5.93 249.70 o 22 8 1 236.83 441.56 258.29 o -23 9 1 80.94 -285.47 285.47 o -21 9 1 494.24 859.20 260.94 o -19 9 1 2556.71 2244.76 251.25 o -17 9 1 1413.28 1132.46 313.59 o -15 9 1 8.62 -298.92 298.92 o -13 9 1 2454.26 2614.19 211.06 o -11 9 1 169.19 139.79 167.37 o -9 9 1 1788.44 1988.56 148.36 o -7 9 1 6612.80 7190.29 193.98 o -5 9 1 19.19 227.22 98.77 o -3 9 1 7807.23 8435.63 211.51 o -1 9 1 3990.61 4151.65 152.17 o 1 9 1 10989.71 12236.40 280.44 o 3 9 1 9313.41 9381.34 229.60 o 5 9 1 13076.65 14061.13 347.25 o 7 9 1 1786.23 1872.77 116.17 o 9 9 1 394.73 635.23 160.19 o 11 9 1 0.81 -115.21 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