#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:05:18 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181904 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/04/2240472.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_2240472 _cell_angle_alpha 90.000 _cell_angle_beta 93.259 _cell_angle_gamma 90.000 _cell_length_a 12.9766 _cell_length_b 10.5867 _cell_length_c 33.5943 _exptl_crystal_F_000 2136.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file tk5360Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [C25 H21 Cl2 Co N5] in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.42 _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 2414.32 2384.56 77.33 o 4 0 0 10400.05 10210.53 340.50 o 6 0 0 9870.81 9714.93 342.02 o 8 0 0 77.36 36.54 58.39 o 10 0 0 132.45 117.25 79.02 o 12 0 0 90.21 109.91 117.80 o 14 0 0 52.65 -73.23 124.01 o 16 0 0 330.44 582.34 264.12 o 1 1 0 19063.87 20828.01 613.42 o 3 1 0 6869.75 7721.66 183.18 o 5 1 0 6425.70 6983.96 373.09 o 7 1 0 9.23 33.79 37.43 o 9 1 0 371.33 374.18 58.48 o 11 1 0 47.33 113.80 69.71 o 13 1 0 1836.19 1749.82 155.82 o 15 1 0 221.28 292.78 133.07 o 17 1 0 97.95 -1.31 159.97 o 0 2 0 2926.13 3418.71 123.32 o 2 2 0 144716.34 153843.59 3287.94 o 4 2 0 41458.52 43301.66 947.70 o 6 2 0 4139.61 3248.26 143.62 o 8 2 0 440.15 333.21 49.83 o 10 2 0 2828.36 2710.11 145.62 o 12 2 0 533.31 494.10 90.75 o 14 2 0 496.15 310.67 107.20 o 16 2 0 366.84 450.93 151.50 o 1 3 0 28365.52 28512.39 581.76 o 3 3 0 4144.38 4087.31 112.87 o 5 3 0 16112.67 16949.79 395.76 o 7 3 0 3742.40 3798.25 323.67 o 9 3 0 2081.52 2255.76 149.41 o 11 3 0 53.00 126.25 73.72 o 13 3 0 2.39 49.76 72.28 o 15 3 0 347.08 355.07 176.88 o 0 4 0 1105.95 727.37 60.80 o 2 4 0 5926.34 5463.64 135.93 o 4 4 0 1268.26 952.61 45.59 o 6 4 0 31271.36 31042.79 703.96 o 8 4 0 1043.95 1164.03 150.93 o 10 4 0 529.87 518.48 82.67 o 12 4 0 2459.09 2220.14 176.04 o 14 4 0 24.08 190.88 224.65 o 16 4 0 323.11 34.00 305.49 o 1 5 0 3237.26 2744.82 93.27 o 3 5 0 21.92 9.04 26.10 o 5 5 0 893.45 997.08 77.40 o 7 5 0 973.50 1310.39 96.53 o 9 5 0 3651.69 3579.36 171.46 o 11 5 0 3192.21 2962.27 229.43 o 13 5 0 415.01 413.16 149.01 o 15 5 0 8.30 347.55 381.19 o 0 6 0 23829.18 20640.38 588.40 o 2 6 0 2689.93 2789.29 96.46 o 4 6 0 6533.49 6507.55 183.28 o 6 6 0 60.11 87.48 74.75 o 8 6 0 554.31 556.00 124.24 o 10 6 0 1309.03 1249.84 198.65 o 12 6 0 12.58 100.93 145.30 o 14 6 0 475.89 696.89 213.39 o 1 7 0 5572.04 4956.01 193.68 o 3 7 0 537.74 430.46 68.83 o 5 7 0 8854.06 8167.36 337.59 o 7 7 0 255.79 340.37 97.13 o 9 7 0 745.39 1022.77 130.32 o 11 7 0 195.16 263.79 136.57 o 13 7 0 30.40 242.58 243.56 o 0 8 0 4195.88 3793.56 171.10 o 2 8 0 61.01 122.16 56.81 o 4 8 0 593.18 554.09 107.04 o 6 8 0 0.96 70.10 89.58 o 8 8 0 269.40 4.03 91.19 o 10 8 0 98.19 410.45 148.23 o 12 8 0 1260.55 1022.65 199.41 o 14 8 0 12.43 188.38 465.93 o 1 9 0 3155.99 2972.87 146.57 o 3 9 0 828.22 823.60 119.78 o 5 9 0 2377.04 2515.90 185.30 o 7 9 0 293.66 302.21 107.81 o 9 9 0 1731.92 1806.18 221.89 o 11 9 0 292.64 375.58 154.74 o 13 9 0 4.01 276.99 177.42 o 0 10 0 1293.73 1504.23 272.87 o 2 10 0 829.96 787.69 113.36 o 4 10 0 142.59 158.18 95.63 o 6 10 0 819.91 1067.21 144.99 o 8 10 0 340.16 383.91 124.95 o 10 10 0 64.84 123.22 128.35 o 12 10 0 32.14 591.34 203.88 o 1 11 0 429.38 766.40 126.02 o 3 11 0 568.08 724.00 134.68 o 5 11 0 3154.17 3653.53 250.65 o 7 11 0 12.71 265.88 146.45 o 9 11 0 28.89 376.50 176.87 o 0 12 0 35.16 -162.60 164.68 o 2 12 0 2.60 -79.27 112.22 o 4 12 0 59.26 331.40 200.16 o 6 12 0 606.36 801.95 147.22 o 8 12 0 8.15 184.67 608.59 o 1 13 0 722.37 1045.95 183.57 o 3 13 0 182.69 181.74 148.37 o 5 13 0 1106.35 1603.56 188.70 o 0 14 0 3.39 48.04 201.40 o 2 14 0 140.75 111.62 164.25 o -17 1 1 33.29 32.73 248.21 o -15 1 1 495.26 420.06 119.02 o -13 1 1 2264.42 2134.61 167.53 o -11 1 1 6096.76 5902.88 232.47 o -9 1 1 125.87 124.80 51.11 o -7 1 1 4857.87 4197.68 131.50 o -5 1 1 66622.70 68422.73 1482.37 o -3 1 1 4186.29 4359.59 239.62 o -1 1 1 101033.57 105860.97 2265.19 o 1 1 1 3194.58 3121.27 100.47 o 3 1 1 24694.17 25305.52 515.55 o 5 1 1 1230.39 1407.00 59.88 o 7 1 1 14020.65 13551.98 328.31 o 9 1 1 3960.85 3945.78 139.17 o 11 1 1 2088.04 2283.05 139.29 o 13 1 1 915.81 1069.22 129.84 o 15 1 1 13.28 30.49 116.51 o 17 1 1 541.02 344.07 252.98 o -16 2 1 16.59 76.62 145.78 o -14 2 1 44.97 0.12 120.11 o -12 2 1 99.53 71.68 73.05 o -10 2 1 354.39 306.98 73.96 o -8 2 1 612.21 864.51 64.50 o -6 2 1 12828.24 13198.83 346.54 o -4 2 1 241.70 463.79 60.48 o -2 2 1 1627.09 1350.51 58.47 o 0 2 1 90256.34 97923.30 1941.07 o 2 2 1 10.92 206.09 25.01 o 4 2 1 9808.91 9858.11 287.87 o 6 2 1 324.84 284.62 71.16 o 8 2 1 1276.59 1194.15 75.93 o 10 2 1 54.73 91.46 62.33 o 12 2 1 63.76 151.69 74.52 o 14 2 1 123.91 93.06 208.32 o 16 2 1 505.39 384.63 163.92 o -15 3 1 3.49 -0.14 157.21 o -13 3 1 58.42 108.81 82.83 o -11 3 1 4181.18 3925.74 206.02 o -9 3 1 1452.11 1438.67 105.38 o -7 3 1 44318.95 42436.54 1041.42 o -5 3 1 10428.42 9037.83 227.49 o -3 3 1 12424.95 12084.53 259.04 o -1 3 1 2185.75 1932.98 99.00 o 1 3 1 11490.70 11445.46 246.57 o 3 3 1 13002.58 14764.35 339.02 o 5 3 1 318.42 256.96 42.57 o 7 3 1 20617.13 19158.12 453.88 o 9 3 1 678.34 771.65 129.53 o 11 3 1 6619.28 6479.98 233.30 o 13 3 1 2475.49 2681.52 194.65 o 15 3 1 89.44 -224.26 243.44 o -16 4 1 243.17 195.45 187.12 o -14 4 1 1.83 -137.56 228.32 o -12 4 1 2108.19 2203.84 266.40 o -10 4 1 2759.57 2705.91 151.05 o -8 4 1 1515.04 1952.57 158.92 o -6 4 1 335.26 175.27 48.44 o -4 4 1 10515.18 10057.15 349.27 o -2 4 1 16733.77 15874.83 340.08 o 0 4 1 8424.26 8427.39 314.24 o 2 4 1 10.86 30.18 24.26 o 4 4 1 506.92 613.79 42.20 o 6 4 1 1676.10 1811.15 244.61 o 8 4 1 1990.19 1996.53 104.79 o 10 4 1 936.11 990.31 102.53 o 12 4 1 2230.77 2486.96 161.33 o 14 4 1 16.24 74.75 135.38 o 16 4 1 142.18 -175.40 176.23 o -15 5 1 19.34 -55.02 169.71 o -13 5 1 66.49 262.53 143.26 o -11 5 1 2977.99 3021.33 221.11 o -9 5 1 64.96 69.64 82.24 o -7 5 1 4941.64 4649.03 173.12 o -5 5 1 6486.41 5966.10 168.50 o -3 5 1 1945.77 1883.80 76.26 o -1 5 1 6727.60 5558.73 142.20 o 1 5 1 25.29 77.25 31.46 o 3 5 1 380.99 325.57 37.34 o 5 5 1 3653.95 3579.34 117.77 o 7 5 1 3507.40 3405.35 129.52 o 9 5 1 1474.91 1572.00 114.59 o 11 5 1 2322.04 2292.69 203.70 o 13 5 1 501.14 604.55 173.65 o 15 5 1 25.11 384.60 201.28 o -14 6 1 21.37 451.91 147.31 o -12 6 1 478.11 514.80 190.34 o -10 6 1 3194.72 3179.48 249.73 o -8 6 1 497.92 402.89 99.00 o -6 6 1 6029.08 5748.46 260.66 o -4 6 1 284.27 314.41 30.97 o -2 6 1 1046.77 1035.38 73.52 o 0 6 1 11933.26 11691.95 449.15 o 2 6 1 1061.43 931.20 91.33 o 4 6 1 1249.99 1426.83 143.02 o 6 6 1 1616.92 1695.59 102.44 o 8 6 1 3143.48 2985.12 185.49 o 10 6 1 945.57 1049.60 128.19 o 12 6 1 1773.55 1749.99 215.77 o 14 6 1 144.64 201.88 149.97 o -15 7 1 75.70 584.73 213.58 o -13 7 1 78.52 396.34 156.05 o -11 7 1 408.53 650.90 165.05 o -9 7 1 7.47 18.37 85.24 o -7 7 1 45.78 154.52 88.91 o -5 7 1 9673.81 9226.96 335.63 o -3 7 1 21.82 26.82 73.88 o -1 7 1 11612.35 10646.01 255.74 o 1 7 1 65.81 79.81 36.47 o 3 7 1 1061.62 1021.01 84.08 o 5 7 1 1111.20 1178.96 123.09 o 7 7 1 1399.22 1289.35 133.67 o 9 7 1 463.79 487.28 108.09 o 11 7 1 1293.60 1333.32 196.13 o 13 7 1 497.64 737.14 179.45 o -14 8 1 96.18 523.89 290.37 o -12 8 1 1164.71 1220.48 301.55 o -10 8 1 2895.46 3277.38 338.97 o -8 8 1 30.50 91.28 98.89 o -6 8 1 8689.64 8353.23 325.58 o -4 8 1 67.03 133.57 97.83 o -2 8 1 6836.24 6579.52 193.85 o 0 8 1 855.18 859.99 71.79 o 2 8 1 117.53 179.93 57.14 o 4 8 1 5211.61 5106.86 262.95 o 6 8 1 754.65 813.44 119.50 o 8 8 1 247.19 265.06 104.86 o 10 8 1 514.45 727.82 166.43 o 12 8 1 580.40 740.03 178.72 o 14 8 1 3.06 398.83 153.69 o -13 9 1 8.22 91.64 194.50 o -11 9 1 0.24 291.40 183.71 o -9 9 1 832.47 990.09 207.84 o -7 9 1 1297.02 1270.29 149.83 o -5 9 1 2.87 157.39 92.85 o -3 9 1 124.72 181.75 99.90 o -1 9 1 2369.10 2387.85 132.70 o 1 9 1 250.79 686.56 97.17 o 3 9 1 1988.87 2003.26 127.86 o 5 9 1 316.18 485.23 108.15 o 7 9 1 249.23 286.46 111.08 o 9 9 1 9.61 181.55 143.67 o 11 9 1 620.37 608.46 170.47 o 13 9 1 174.13 434.33 259.13 o -12 10 1 197.11 398.09 371.72 o -10 10 1 1480.57 1547.68 340.79 o -8 10 1 6.21 175.47 130.08 o -6 10 1 3655.72 3934.26 242.15 o -4 10 1 1006.23 1319.17 130.31 o -2 10 1 368.52 319.73 92.72 o 0 10 1 3436.08 3771.67 178.25 o 2 10 1 1498.26 1680.12 142.99 o 4 10 1 8.25 -9.31 84.29 o 6 10 1 195.39 466.44 121.52 o 8 10 1 76.85 160.75 133.24 o 10 10 1 10.52 204.26 168.53 o 12 10 1 2132.07 2039.86 252.76 o -9 11 1 568.14 779.12 202.77 o -7 11 1 5.51 293.27 218.76 o -5 11 1 410.18 555.00 125.59 o -3 11 1 190.33 268.67 108.17 o -1 11 1 6.49 105.25 87.62 o 1 11 1 1705.12 1637.30 150.84 o 3 11 1 61.94 115.78 101.35 o 5 11 1 137.60 438.26 113.99 o 7 11 1 29.41 326.06 224.34 o 9 11 1 97.14 206.40 204.66 o -8 12 1 887.62 1594.02 346.06 o -6 12 1 935.13 1399.62 175.30 o -4 12 1 932.61 1474.47 241.83 o -2 12 1 611.63 762.28 138.25 o 0 12 1 1170.12 1185.31 168.51 o 2 12 1 272.36 313.63 110.21 o 4 12 1 277.86 510.24 198.65 o 6 12 1 18.93 364.34 208.14 o 8 12 1 208.00 600.97 369.93 o -5 13 1 150.60 479.77 184.64 o -3 13 1 571.24 986.55 195.44 o -1 13 1 86.44 -1.72 136.09 o 1 13 1 65.04 109.06 132.32 o 3 13 1 40.89 303.89 148.45 o 5 13 1 761.47 1383.05 418.99 o -2 14 1 291.05 484.38 179.34 o 0 14 1 118.27 54.88 218.86 o 2 14 1 13.18 90.21 184.25 o -16 0 2 29.89 -142.49 142.49 o -14 0 2 1274.54 1191.97 252.98 o -12 0 2 2922.52 2905.55 263.81 o -10 0 2 1270.48 1504.56 140.99 o -8 0 2 26.91 -25.83 55.69 o -6 0 2 4373.03 4298.62 182.79 o -4 0 2 29117.86 33648.96 1045.69 o -2 0 2 6330.69 5654.22 189.84 o 2 0 2 70757.53 72010.05 1891.01 o 4 0 2 2396.46 2534.68 103.15 o 6 0 2 24833.13 23033.38 642.77 o 8 0 2 7444.58 7473.68 292.07 o 10 0 2 2906.86 2950.03 184.50 o 12 0 2 4396.18 4289.39 354.81 o 14 0 2 51.43 126.54 130.90 o 16 0 2 278.08 168.66 243.44 o -17 1 2 1.42 17.82 165.78 o -15 1 2 153.99 36.48 102.90 o -13 1 2 4.66 -81.12 81.12 o -11 1 2 427.86 483.41 85.68 o -9 1 2 619.25 700.72 69.47 o -7 1 2 1057.06 1126.70 106.62 o -5 1 2 4918.82 5259.54 316.53 o -3 1 2 1816.03 1681.77 83.25 o -1 1 2 12292.91 13638.55 715.24 o 1 1 2 23930.97 25003.81 468.92 o 3 1 2 121.08 158.83 39.54 o 5 1 2 5867.96 6577.69 157.96 o 7 1 2 3148.17 2934.43 98.24 o 9 1 2 106.79 95.66 52.27 o 11 1 2 333.39 391.46 78.54 o 13 1 2 3883.35 3880.25 223.24 o 15 1 2 165.57 13.41 212.10 o 17 1 2 0.06 345.74 184.50 o -16 2 2 1468.43 1308.08 303.10 o -14 2 2 167.50 58.64 94.78 o -12 2 2 5247.56 5247.35 212.10 o -10 2 2 4864.54 4642.06 186.29 o -8 2 2 30.78 59.02 37.66 o -6 2 2 54.76 38.90 28.46 o -4 2 2 18766.39 18333.79 459.79 o -2 2 2 49754.18 56804.28 1224.98 o 0 2 2 14378.94 14789.32 304.62 o 2 2 2 59461.31 61512.48 1228.03 o 4 2 2 6537.65 6280.46 160.34 o 6 2 2 46399.67 45212.97 921.93 o 8 2 2 3042.95 3073.19 122.35 o 10 2 2 3926.92 3748.46 162.16 o 12 2 2 4302.40 4326.31 188.69 o 14 2 2 88.65 -42.15 108.95 o 16 2 2 217.38 140.60 160.46 o -15 3 2 56.15 158.99 168.98 o -13 3 2 1155.70 1115.36 119.12 o -11 3 2 28.17 7.21 41.12 o -9 3 2 1283.32 1390.13 114.51 o -7 3 2 1633.03 2174.88 137.96 o -5 3 2 2315.04 2774.40 255.48 o -3 3 2 1678.82 1456.17 134.65 o -1 3 2 272.55 303.36 29.54 o 1 3 2 3394.62 2895.97 108.97 o 3 3 2 1178.16 1159.69 59.09 o 5 3 2 8207.27 8176.63 209.04 o 7 3 2 3807.69 3757.87 139.54 o 9 3 2 4.57 92.29 55.13 o 11 3 2 3209.59 3213.27 161.02 o 13 3 2 83.02 148.89 130.90 o 15 3 2 346.38 495.56 192.30 o -16 4 2 459.68 678.37 227.68 o -14 4 2 45.89 339.24 197.56 o -12 4 2 4563.17 4450.49 298.09 o -10 4 2 3093.49 3251.78 161.68 o -8 4 2 6937.94 6774.75 226.43 o -6 4 2 57.84 202.34 72.85 o -4 4 2 6638.83 6022.36 144.84 o -2 4 2 1512.81 1392.52 80.13 o 0 4 2 6994.97 6537.18 239.73 o 2 4 2 3978.45 5175.05 131.04 o 4 4 2 3081.41 3762.43 143.42 o 6 4 2 30373.40 28399.31 647.11 o 8 4 2 3017.91 2725.30 116.06 o 10 4 2 1739.91 1818.70 126.41 o 12 4 2 966.06 1305.92 213.23 o 14 4 2 180.71 111.02 156.92 o 16 4 2 283.33 79.60 191.20 o -15 5 2 62.50 -11.19 175.34 o -13 5 2 1068.39 1173.55 178.85 o -11 5 2 2927.82 2888.68 195.69 o -9 5 2 4167.92 3904.52 210.69 o -7 5 2 87.83 96.30 62.30 o -5 5 2 40.79 228.78 56.68 o -3 5 2 4541.62 4418.86 153.97 o -1 5 2 5641.83 5907.19 256.89 o 1 5 2 16836.23 14890.60 371.50 o 3 5 2 1938.61 2103.50 79.04 o 5 5 2 4933.20 4415.08 134.22 o 7 5 2 3962.78 3852.66 136.02 o 9 5 2 1212.24 1393.18 96.01 o 11 5 2 2688.54 2925.42 323.04 o 13 5 2 1007.58 856.55 169.97 o 15 5 2 539.40 752.20 276.30 o -14 6 2 42.65 327.26 244.77 o -12 6 2 1221.11 1641.22 163.26 o -10 6 2 610.38 666.25 117.11 o -8 6 2 578.95 500.18 105.23 o -6 6 2 8059.01 7187.12 277.92 o -4 6 2 651.42 772.72 76.54 o -2 6 2 3944.17 3487.34 108.19 o 0 6 2 2372.32 2055.11 181.60 o 2 6 2 15880.83 15222.12 339.95 o 4 6 2 11599.82 10903.78 277.92 o 6 6 2 4032.55 3760.01 132.99 o 8 6 2 439.30 530.31 100.98 o 10 6 2 8.47 149.05 90.01 o 12 6 2 58.82 139.40 162.16 o 14 6 2 0.88 165.69 206.69 o -15 7 2 27.31 -50.40 188.27 o -13 7 2 522.49 782.05 320.46 o -11 7 2 1838.15 1814.36 226.90 o -9 7 2 794.64 762.14 127.23 o -7 7 2 14028.29 12825.52 437.47 o -5 7 2 499.49 405.20 96.68 o -3 7 2 8203.11 8097.92 262.30 o -1 7 2 292.33 488.51 96.60 o 1 7 2 1358.31 1411.01 71.54 o 3 7 2 2820.41 2623.28 102.60 o 5 7 2 5725.24 5207.17 227.84 o 7 7 2 4875.92 4453.92 219.14 o 9 7 2 710.10 529.02 110.69 o 11 7 2 3597.38 3764.60 304.19 o 13 7 2 139.53 445.22 160.47 o -14 8 2 2.73 14.96 188.73 o -12 8 2 80.31 267.50 214.18 o -10 8 2 302.76 400.21 116.12 o -8 8 2 405.59 442.34 128.84 o -6 8 2 1833.47 1858.00 187.63 o -4 8 2 3660.29 3326.79 363.03 o -2 8 2 39.98 143.53 65.18 o 0 8 2 62.93 53.24 48.66 o 2 8 2 739.39 665.50 75.84 o 4 8 2 2789.67 2653.36 175.42 o 6 8 2 149.16 242.45 96.31 o 8 8 2 187.62 271.15 101.70 o 10 8 2 106.99 234.23 138.38 o 12 8 2 123.56 153.75 143.86 o 14 8 2 2.22 245.16 258.42 o -13 9 2 577.03 607.58 321.34 o -11 9 2 802.55 1148.05 196.73 o -9 9 2 10.03 80.86 102.65 o -7 9 2 3659.92 3943.36 243.55 o -5 9 2 1470.77 1372.03 156.77 o -3 9 2 5229.98 4942.80 235.50 o -1 9 2 48.57 160.27 67.63 o 1 9 2 9285.09 8716.73 293.88 o 3 9 2 38.68 35.94 65.56 o 5 9 2 3171.24 3626.66 249.63 o 7 9 2 2893.65 2808.38 203.91 o 9 9 2 445.41 489.08 151.75 o 11 9 2 1660.33 1422.92 209.55 o 13 9 2 0.26 187.96 150.90 o -12 10 2 36.94 453.58 397.18 o -10 10 2 2.65 206.18 389.87 o -8 10 2 27.19 99.47 117.59 o 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