#------------------------------------------------------------------------------ #$Date: 2016-04-27 19:58:58 +0300 (Wed, 27 Apr 2016) $ #$Revision: 182260 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/8/00/02/8000229.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_8000229 _cell_angle_alpha 90.000 _cell_angle_beta 114.856 _cell_angle_gamma 90.000 _cell_length_a 18.5264 _cell_length_b 17.9056 _cell_length_c 8.9010 _exptl_crystal_F_000 1272.00 _reflns_d_resolution_high 0.7970 _cod_data_source_file NiH2O8DETBA2.fcf _cod_data_source_block b _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.79 _shelx_f_squared_multiplier 1.000 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 1051.09 1173.55 30.48 o 4 0 0 2894.67 3802.45 215.91 o 6 0 0 31668.92 31092.43 1448.07 o 8 0 0 336.74 361.62 18.92 o 10 0 0 20853.38 19412.86 1081.95 o 12 0 0 12295.56 12492.92 317.52 o 14 0 0 18.41 3.18 22.45 o 16 0 0 1904.03 1988.33 154.31 o 18 0 0 501.27 403.88 54.19 o 20 0 0 68.73 91.22 37.43 o 3 1 0 36476.33 36306.88 1318.04 o 5 1 0 1039.45 940.33 23.04 o 7 1 0 5336.12 5025.42 182.37 o 9 1 0 2497.63 2420.72 94.67 o 11 1 0 4790.24 4985.94 116.84 o 13 1 0 6627.99 6815.28 155.09 o 15 1 0 247.33 191.75 28.96 o 17 1 0 283.08 315.61 33.28 o 19 1 0 319.18 313.14 36.17 o 21 1 0 33.75 39.70 24.87 o 0 2 0 5419.83 5274.54 689.02 o 2 2 0 4342.67 3906.76 246.27 o 4 2 0 21674.35 20637.59 1026.16 o 6 2 0 10136.66 9527.34 414.47 o 8 2 0 102.74 88.75 9.01 o 10 2 0 3165.85 2967.54 221.27 o 12 2 0 839.13 836.43 37.25 o 14 2 0 737.54 750.68 39.50 o 16 2 0 45.50 38.65 19.70 o 18 2 0 0.61 -17.57 18.31 o 20 2 0 28.40 11.13 21.61 o 1 3 0 1386.71 1188.21 110.63 o 3 3 0 7579.40 7032.93 355.68 o 5 3 0 14.53 16.60 5.76 o 7 3 0 377.85 400.61 16.27 o 9 3 0 67.41 73.32 9.91 o 11 3 0 106.74 89.60 13.80 o 13 3 0 8.10 11.56 15.33 o 15 3 0 173.51 183.42 25.79 o 17 3 0 16.17 22.98 19.49 o 19 3 0 74.84 70.96 24.13 o 0 4 0 3521.44 3453.70 415.95 o 2 4 0 4084.70 3735.37 210.32 o 4 4 0 21622.23 20618.94 977.44 o 6 4 0 10408.54 10111.44 428.50 o 8 4 0 10855.79 10294.09 524.34 o 10 4 0 2350.72 2200.02 84.31 o 12 4 0 89.44 102.49 19.09 o 14 4 0 417.66 466.75 35.45 o 16 4 0 401.87 445.72 37.58 o 18 4 0 130.16 134.72 26.95 o 20 4 0 61.02 60.37 25.40 o 1 5 0 3852.11 3827.14 262.15 o 3 5 0 26484.44 25589.07 1089.76 o 5 5 0 22539.60 21532.41 1036.75 o 7 5 0 17767.66 16671.67 768.49 o 9 5 0 7340.12 7108.36 330.33 o 11 5 0 299.99 285.85 20.64 o 13 5 0 734.38 795.66 39.62 o 15 5 0 1452.13 1479.39 77.36 o 17 5 0 904.34 843.13 46.59 o 19 5 0 100.34 81.17 25.64 o 0 6 0 553.99 606.97 86.37 o 2 6 0 26619.95 26178.70 1443.83 o 4 6 0 36383.66 35870.77 1639.99 o 6 6 0 20992.53 19404.83 1042.42 o 8 6 0 3944.23 3773.61 203.19 o 10 6 0 3256.99 3191.98 130.88 o 12 6 0 346.09 370.32 29.72 o 14 6 0 1832.86 1896.98 57.72 o 16 6 0 432.31 443.82 38.08 o 18 6 0 625.92 743.49 47.96 o 20 6 0 757.14 662.23 52.38 o 1 7 0 11245.95 11749.16 445.74 o 3 7 0 3669.55 3586.51 155.85 o 5 7 0 3051.38 2924.95 117.49 o 7 7 0 13824.73 13409.00 594.76 o 9 7 0 780.68 750.51 33.72 o 11 7 0 265.68 280.13 22.16 o 13 7 0 1710.74 1746.14 54.33 o 15 7 0 30.82 45.24 19.34 o 17 7 0 1406.70 1487.19 59.22 o 19 7 0 579.09 514.20 45.56 o 0 8 0 13743.19 13379.83 1400.26 o 2 8 0 7401.19 7623.62 395.82 o 4 8 0 1681.03 1568.20 69.11 o 6 8 0 11768.81 11625.94 531.41 o 8 8 0 273.64 295.51 18.18 o 10 8 0 824.37 838.20 44.59 o 12 8 0 17.77 27.40 16.98 o 14 8 0 25.69 7.54 16.88 o 16 8 0 1604.29 1575.68 60.17 o 18 8 0 4.50 -10.90 19.58 o 1 9 0 7350.97 7443.61 461.60 o 3 9 0 2516.44 2644.66 135.99 o 5 9 0 1382.28 1297.28 47.16 o 7 9 0 75.51 58.83 11.36 o 9 9 0 100.87 88.86 14.02 o 11 9 0 99.83 93.15 17.81 o 13 9 0 10.79 18.43 17.06 o 15 9 0 206.97 228.33 29.72 o 17 9 0 131.93 103.48 26.04 o 19 9 0 0.07 -22.50 22.50 o 0 10 0 642.45 536.56 39.06 o 2 10 0 11840.32 11563.82 502.34 o 4 10 0 3828.80 4025.84 174.03 o 6 10 0 452.81 506.20 27.93 o 8 10 0 5152.30 5018.76 193.30 o 10 10 0 703.84 689.61 31.82 o 12 10 0 425.39 436.76 33.59 o 14 10 0 1230.63 1316.69 61.33 o 16 10 0 446.04 464.60 47.84 o 18 10 0 12.18 -22.57 22.57 o 1 11 0 7878.62 7324.31 434.47 o 3 11 0 2425.25 2580.33 99.62 o 5 11 0 5718.27 5397.84 234.96 o 7 11 0 751.33 765.85 44.18 o 9 11 0 2515.89 2367.46 159.26 o 11 11 0 6735.35 6560.02 281.92 o 13 11 0 511.93 496.19 45.17 o 15 11 0 782.63 775.00 54.19 o 17 11 0 113.56 85.03 30.27 o 0 12 0 5260.20 5127.02 525.18 o 2 12 0 12354.93 11767.03 629.70 o 4 12 0 4104.75 3838.19 262.15 o 6 12 0 134.34 208.66 64.45 o 8 12 0 5265.96 5132.60 210.56 o 10 12 0 1554.45 1622.20 87.86 o 12 12 0 1203.24 1260.18 57.67 o 14 12 0 1659.50 1678.49 69.61 o 16 12 0 45.36 24.61 26.13 o 1 13 0 5534.49 5416.96 252.06 o 3 13 0 3925.85 3598.53 214.48 o 5 13 0 5.49 -9.36 15.46 o 7 13 0 302.54 294.01 29.48 o 9 13 0 726.80 708.76 49.50 o 11 13 0 956.04 922.34 52.18 o 13 13 0 704.94 791.95 66.79 o 15 13 0 262.26 277.73 49.30 o 17 13 0 24.59 22.68 32.18 o 0 14 0 182.56 158.96 34.13 o 2 14 0 30.61 23.80 17.65 o 4 14 0 216.65 169.75 25.29 o 6 14 0 0.70 17.76 17.43 o 8 14 0 109.79 91.08 22.67 o 10 14 0 469.52 390.98 54.53 o 12 14 0 10.30 -19.04 19.04 o 14 14 0 187.75 157.54 42.10 o 16 14 0 0.36 40.48 33.87 o 1 15 0 1360.78 1280.73 60.31 o 3 15 0 150.78 96.94 22.82 o 5 15 0 2364.06 2117.28 112.74 o 7 15 0 11.29 14.63 17.51 o 9 15 0 21.18 0.67 18.36 o 11 15 0 653.34 619.46 62.05 o 13 15 0 7.40 -4.02 26.77 o 15 15 0 117.83 106.72 44.45 o 0 16 0 3.71 8.56 25.49 o 2 16 0 3223.78 2912.82 142.07 o 4 16 0 1601.79 1591.89 87.81 o 6 16 0 1224.47 1278.65 52.57 o 8 16 0 1680.40 1766.49 65.08 o 10 16 0 18.63 8.18 22.35 o 12 16 0 817.04 817.06 68.46 o 14 16 0 319.72 296.49 52.96 o 1 17 0 1495.82 1481.03 56.44 o 3 17 0 420.05 415.13 37.46 o 5 17 0 2634.20 2673.12 156.92 o 7 17 0 1442.78 1440.12 60.86 o 9 17 0 2499.93 2370.87 77.54 o 11 17 0 428.83 407.35 46.07 o 13 17 0 4.25 55.68 44.45 o 0 18 0 187.27 193.75 40.80 o 2 18 0 1131.57 1147.20 52.99 o 4 18 0 685.55 775.57 46.61 o 6 18 0 1558.78 1373.95 64.90 o 8 18 0 1628.93 1495.33 74.43 o 10 18 0 290.77 302.26 42.36 o 12 18 0 140.61 117.73 35.14 o 1 19 0 311.62 336.81 36.85 o 3 19 0 17.19 25.82 21.14 o 5 19 0 2493.00 2395.88 89.28 o 7 19 0 200.54 210.45 32.35 o 9 19 0 52.65 27.13 23.42 o 11 19 0 305.01 302.39 46.12 o 0 20 0 253.57 238.96 47.89 o 2 20 0 94.31 104.63 27.52 o 4 20 0 72.27 63.35 25.48 o 6 20 0 212.65 165.88 30.67 o 8 20 0 223.77 229.49 35.15 o 1 21 0 190.42 152.96 33.55 o 3 21 0 286.58 308.63 38.08 o 5 21 0 69.36 44.21 24.76 o 7 21 0 29.16 -22.06 22.06 o 0 22 0 887.60 960.07 90.81 o 2 22 0 474.22 472.85 47.02 o 4 22 0 186.44 161.92 33.83 o -21 1 1 3.78 -7.40 21.05 o -19 1 1 66.86 77.44 23.92 o -17 1 1 39.48 25.97 18.96 o -15 1 1 1794.83 1638.88 116.96 o -13 1 1 2296.84 2367.21 58.25 o -11 1 1 859.00 863.34 35.93 o -9 1 1 3454.93 3775.01 125.39 o -7 1 1 375.43 315.40 18.07 o -5 1 1 9657.64 10477.98 633.92 o -3 1 1 12391.38 12306.49 754.88 o -1 1 1 8624.98 8517.03 218.88 o 1 1 1 7690.17 7753.85 237.39 o 3 1 1 138972.77 132443.47 4185.38 o 5 1 1 4270.92 4397.65 133.04 o 7 1 1 95.67 148.06 11.47 o 9 1 1 5821.13 5659.85 199.37 o 11 1 1 834.89 870.38 37.13 o 13 1 1 829.11 795.55 39.32 o 15 1 1 392.22 364.46 33.61 o 17 1 1 16.95 29.38 19.04 o 19 1 1 199.84 264.54 35.21 o -20 2 1 194.94 192.49 31.62 o -18 2 1 62.81 52.96 21.24 o -16 2 1 680.81 661.05 40.18 o -14 2 1 1137.41 1199.62 46.13 o -12 2 1 5949.21 5826.02 170.49 o -10 2 1 2397.35 2229.74 116.49 o -8 2 1 1275.97 1373.54 66.50 o -6 2 1 302.71 370.65 27.07 o -4 2 1 12529.89 11183.18 543.76 o -2 2 1 37617.32 34693.55 1442.73 o 0 2 1 34347.08 32644.26 1135.69 o 2 2 1 6249.06 6705.16 237.93 o 4 2 1 30140.28 29846.72 1099.37 o 6 2 1 3220.67 3207.76 115.75 o 8 2 1 1801.60 1797.48 69.72 o 10 2 1 5541.84 5468.35 193.97 o 12 2 1 644.19 660.67 34.92 o 14 2 1 1168.22 1219.97 59.21 o 16 2 1 887.15 846.53 44.75 o 18 2 1 46.98 39.81 22.31 o 20 2 1 169.69 217.89 34.92 o -21 3 1 215.19 193.21 33.11 o -19 3 1 564.51 526.79 44.36 o -17 3 1 183.93 180.16 27.27 o -15 3 1 316.17 280.42 29.52 o -13 3 1 1031.41 1053.91 41.42 o -11 3 1 126.27 161.64 14.32 o -9 3 1 6262.69 5741.44 300.27 o -7 3 1 2148.63 1761.45 93.24 o -5 3 1 1124.59 1049.47 67.63 o -3 3 1 29339.14 28040.04 1305.44 o -1 3 1 12266.56 11740.24 411.51 o 1 3 1 18427.46 19446.20 844.89 o 3 3 1 1026.67 990.61 39.10 o 5 3 1 1846.36 1691.57 67.81 o 7 3 1 22185.47 21519.44 839.51 o 9 3 1 6530.22 6322.60 257.47 o 11 3 1 4399.60 4566.09 103.76 o 13 3 1 1988.51 1972.34 56.66 o 15 3 1 591.89 624.21 38.39 o 17 3 1 736.25 758.14 45.49 o 19 3 1 263.38 211.87 32.84 o -20 4 1 262.65 292.82 35.76 o -18 4 1 246.05 232.48 31.26 o -16 4 1 637.65 737.23 42.02 o -14 4 1 249.46 253.37 28.15 o -12 4 1 374.73 416.16 30.31 o -10 4 1 2863.74 2501.38 110.20 o -8 4 1 2302.32 2252.75 120.06 o -6 4 1 38502.77 35698.56 1860.86 o -4 4 1 36.70 49.96 7.17 o -2 4 1 12026.75 11655.50 494.51 o 0 4 1 2191.75 2635.21 83.68 o 2 4 1 4192.56 3802.60 164.91 o 4 4 1 8407.78 8252.79 299.45 o 6 4 1 1785.18 1809.15 74.61 o 8 4 1 4012.52 4061.42 169.40 o 10 4 1 4996.74 4700.01 173.04 o 12 4 1 40.05 51.58 17.29 o 14 4 1 1179.29 1282.73 49.19 o 16 4 1 366.00 348.92 34.65 o 18 4 1 370.10 352.46 37.46 o -21 5 1 11.31 -16.13 22.63 o -19 5 1 188.80 173.90 30.30 o -17 5 1 30.47 27.53 19.29 o -15 5 1 472.85 440.04 35.58 o -13 5 1 617.71 676.87 36.02 o -11 5 1 890.06 921.53 31.28 o -9 5 1 10935.89 9914.95 489.41 o -7 5 1 53.17 72.90 9.34 o -5 5 1 1022.88 1039.72 35.19 o -3 5 1 13775.78 12970.91 569.13 o -1 5 1 11923.42 12409.27 477.78 o 1 5 1 3266.26 3716.36 156.29 o 3 5 1 10865.78 11307.00 452.22 o 5 5 1 6584.87 6669.28 273.95 o 7 5 1 4446.45 4251.19 178.22 o 9 5 1 271.93 322.16 19.00 o 11 5 1 12.25 25.59 13.17 o 13 5 1 411.18 423.72 33.43 o 15 5 1 127.32 133.25 24.14 o 17 5 1 359.60 405.12 38.65 o 19 5 1 38.75 42.47 23.32 o -20 6 1 38.66 34.28 22.82 o -18 6 1 160.24 157.04 28.26 o -16 6 1 280.46 320.44 33.15 o -14 6 1 122.57 118.11 22.33 o -12 6 1 20.95 17.93 14.79 o -10 6 1 16.27 4.34 8.82 o -8 6 1 136.30 135.50 12.29 o -6 6 1 90.17 113.88 10.54 o -4 6 1 10764.04 10466.22 468.88 o -2 6 1 1328.98 1351.65 51.50 o 0 6 1 786.40 891.96 33.24 o 2 6 1 823.84 772.29 39.95 o 4 6 1 19884.32 19944.79 829.44 o 6 6 1 9147.33 8828.17 343.94 o 8 6 1 801.95 882.63 30.02 o 10 6 1 1496.91 1444.42 76.63 o 12 6 1 1430.77 1562.27 51.07 o 14 6 1 83.72 150.05 24.57 o 16 6 1 21.55 11.79 18.69 o 18 6 1 408.14 378.75 39.67 o -19 7 1 0.92 -18.10 18.10 o -17 7 1 2412.59 2258.16 87.63 o -15 7 1 42.43 25.13 18.11 o -13 7 1 522.22 601.46 37.48 o -11 7 1 3439.69 2975.38 140.54 o -9 7 1 228.89 208.65 15.48 o -7 7 1 2855.73 2468.85 98.48 o -5 7 1 6394.00 5845.86 192.57 o -3 7 1 12944.89 13112.98 616.46 o -1 7 1 5115.73 5323.49 289.26 o 1 7 1 7841.51 8442.26 473.11 o 3 7 1 285.90 207.84 19.12 o 5 7 1 28805.24 29238.45 1227.91 o 7 7 1 1376.99 1404.28 66.61 o 9 7 1 28.55 28.51 11.36 o 11 7 1 731.22 738.43 31.67 o 13 7 1 466.46 551.18 37.38 o 15 7 1 497.86 514.80 40.16 o 17 7 1 366.62 305.09 35.31 o 19 7 1 1.03 3.27 22.52 o -20 8 1 42.16 14.03 23.30 o -18 8 1 70.09 112.68 26.78 o -16 8 1 1378.11 1437.74 62.47 o -14 8 1 839.85 859.18 42.39 o -12 8 1 363.08 350.85 25.50 o -10 8 1 5023.96 4492.17 189.91 o -8 8 1 1514.95 1331.24 58.47 o -6 8 1 9682.89 9517.15 367.14 o -4 8 1 5823.43 5681.22 248.97 o -2 8 1 34.92 56.74 7.06 o 0 8 1 692.18 529.08 26.98 o 2 8 1 24901.16 25614.01 1261.78 o 4 8 1 10840.12 11995.53 518.92 o 6 8 1 2717.30 2597.67 125.95 o 8 8 1 1802.09 1867.27 89.14 o 10 8 1 649.73 662.19 30.58 o 12 8 1 617.12 634.93 37.14 o 14 8 1 1007.76 1020.71 46.48 o 16 8 1 344.59 331.86 35.56 o 18 8 1 305.13 288.23 37.14 o -19 9 1 556.25 596.83 56.83 o -17 9 1 8.08 12.86 20.10 o -15 9 1 190.77 175.99 27.58 o -13 9 1 4891.36 4864.42 127.59 o -11 9 1 91.84 105.07 17.38 o -9 9 1 253.01 194.56 16.86 o -7 9 1 4022.09 3750.19 150.38 o -5 9 1 3826.90 3576.72 141.03 o -3 9 1 12844.03 13200.45 533.16 o -1 9 1 2526.17 2611.67 115.41 o 1 9 1 4706.14 4740.64 242.40 o 3 9 1 4396.54 4482.42 183.94 o 5 9 1 3374.99 3174.43 140.41 o 7 9 1 6040.03 6116.93 237.48 o 9 9 1 1194.50 1115.03 42.61 o 11 9 1 2543.78 2560.53 83.93 o 13 9 1 1223.95 1291.71 49.60 o 15 9 1 284.66 328.92 34.48 o 17 9 1 561.18 602.16 54.48 o -18 10 1 360.60 278.26 41.68 o -16 10 1 417.87 389.94 43.23 o -14 10 1 33.17 44.48 22.33 o -12 10 1 1162.58 1138.11 47.74 o -10 10 1 694.91 706.77 34.27 o -8 10 1 777.45 763.84 38.53 o -6 10 1 4137.01 3647.52 140.36 o -4 10 1 1149.59 1009.03 38.24 o -2 10 1 6829.98 6937.45 269.18 o 0 10 1 12749.13 13846.02 653.23 o 2 10 1 383.90 455.90 22.19 o 4 10 1 1609.37 1447.63 77.07 o 6 10 1 337.84 481.87 26.17 o 8 10 1 2315.36 2278.49 126.88 o 10 10 1 1085.99 1110.33 71.73 o 12 10 1 1054.56 1033.65 52.67 o 14 10 1 1069.15 1104.41 57.53 o 16 10 1 38.69 30.60 25.39 o -19 11 1 15.97 38.44 27.88 o -17 11 1 177.54 160.50 34.30 o -15 11 1 166.02 178.07 37.96 o -13 11 1 10.97 -8.28 18.38 o -11 11 1 139.13 121.07 21.91 o -9 11 1 544.49 599.59 33.41 o -7 11 1 8.83 -10.67 10.67 o -5 11 1 351.98 348.64 21.81 o -3 11 1 526.49 405.35 30.12 o -1 11 1 49.46 42.95 15.37 o 1 11 1 5100.15 4818.88 247.64 o 3 11 1 3.08 2.24 10.82 o 5 11 1 37.20 43.73 14.17 o 7 11 1 1894.92 1701.74 91.46 o 9 11 1 80.00 47.22 16.42 o 11 11 1 505.98 509.76 36.71 o 13 11 1 32.57 19.04 22.43 o 15 11 1 7.71 13.23 23.70 o 17 11 1 23.03 59.57 29.17 o -18 12 1 47.17 31.75 27.06 o -16 12 1 4.53 -6.94 21.70 o -14 12 1 102.46 125.94 30.05 o -12 12 1 0.77 0.27 16.38 o -10 12 1 35.41 29.86 15.43 o -8 12 1 1673.89 1556.32 82.89 o -6 12 1 270.17 266.70 29.51 o -4 12 1 2535.68 2253.83 131.81 o -2 12 1 2080.04 2152.73 162.60 o 0 12 1 115.16 93.32 18.95 o 2 12 1 412.43 402.80 30.58 o 4 12 1 799.01 745.91 46.82 o 6 12 1 5.82 10.17 13.72 o 8 12 1 416.86 439.67 28.92 o 10 12 1 13.30 24.36 17.18 o 12 12 1 484.48 478.62 44.43 o 14 12 1 57.56 40.99 24.41 o 16 12 1 1.68 18.34 25.41 o -17 13 1 106.26 81.88 49.53 o -15 13 1 328.76 280.15 49.84 o -13 13 1 82.53 43.61 31.74 o -11 13 1 1482.18 1492.34 104.18 o -9 13 1 334.74 278.37 28.94 o -7 13 1 1060.21 1120.16 68.93 o -5 13 1 1885.57 1772.95 144.09 o -3 13 1 5.67 12.68 15.97 o -1 13 1 8299.21 8016.68 430.25 o 1 13 1 751.99 753.64 37.73 o 3 13 1 438.78 368.39 34.46 o 5 13 1 2218.53 2150.42 139.87 o 7 13 1 23.20 12.97 17.05 o 9 13 1 1575.88 1451.63 101.19 o 11 13 1 1607.60 1572.17 178.16 o 13 13 1 50.70 49.15 25.23 o 15 13 1 380.10 378.78 46.11 o -16 14 1 107.56 64.18 37.97 o -14 14 1 887.19 990.78 75.88 o -12 14 1 376.97 395.16 42.01 o -10 14 1 1963.43 1957.48 135.29 o -8 14 1 2484.24 2347.36 128.32 o -6 14 1 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