#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/04/2300474.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_2300474 _cell_angle_alpha 90.000 _cell_angle_beta 98.120 _cell_angle_gamma 90.000 _cell_length_a 23.0253 _cell_length_b 8.9728 _cell_length_c 12.3325 _exptl_crystal_F_000 1436.00 _reflns_d_resolution_high 0.7673 _cod_data_source_file kk5175Cu4sup9.hkl _cod_data_source_block Cu4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 439.10 _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 56364.14 52311.79 334.42 o 6 0 0 7747.41 7395.38 133.75 o 8 0 0 15060.62 14646.98 279.71 o 10 0 0 58701.05 62950.30 757.89 o 12 0 0 21328.12 22112.49 334.14 o 14 0 0 3520.93 3853.19 110.74 o 16 0 0 31604.17 32549.73 449.21 o 18 0 0 25039.71 25360.12 387.86 o 20 0 0 18474.84 18691.98 411.54 o 22 0 0 11201.19 10998.76 389.94 o 24 0 0 10313.98 9771.14 388.76 o 26 0 0 9283.21 8976.39 391.94 o 28 0 0 124.40 495.20 132.70 o 3 1 0 29118.99 27838.08 155.85 o 5 1 0 15815.60 15352.06 113.16 o 7 1 0 9790.46 9857.31 107.56 o 9 1 0 20686.17 20310.38 156.77 o 11 1 0 14992.41 15888.65 153.86 o 13 1 0 5433.41 5358.34 97.76 o 15 1 0 22191.76 22643.73 245.25 o 17 1 0 8622.15 8460.77 163.71 o 19 1 0 1507.20 1352.71 74.54 o 21 1 0 14283.38 13710.07 269.93 o 23 1 0 3714.72 3588.98 165.58 o 25 1 0 6196.26 6076.07 267.14 o 27 1 0 3670.49 4052.79 216.68 o 29 1 0 27.66 10.81 49.88 o 0 2 0 9436.76 9057.34 246.02 o 2 2 0 27.54 18.38 9.18 o 4 2 0 4833.66 4837.87 62.13 o 6 2 0 23866.94 22766.70 231.16 o 8 2 0 8682.99 8023.87 110.04 o 10 2 0 39429.08 42193.80 547.55 o 12 2 0 7645.36 7505.59 123.68 o 14 2 0 4301.42 4455.01 94.81 o 16 2 0 582.34 526.43 40.91 o 18 2 0 305.05 305.52 41.16 o 20 2 0 173.36 162.37 39.96 o 22 2 0 171.61 186.35 34.88 o 24 2 0 3735.20 3852.59 179.19 o 26 2 0 5251.77 5509.44 248.42 o 28 2 0 2558.61 2504.33 223.41 o 1 3 0 9887.39 9940.53 167.90 o 3 3 0 9845.86 10007.78 129.48 o 5 3 0 2169.28 1987.15 49.83 o 7 3 0 488.59 709.51 31.98 o 9 3 0 76.69 207.77 21.10 o 11 3 0 6259.00 5649.38 102.90 o 13 3 0 18633.94 18320.88 187.83 o 15 3 0 74.61 112.94 22.10 o 17 3 0 532.94 504.13 46.98 o 19 3 0 29.37 35.97 23.25 o 21 3 0 5348.78 5681.33 183.37 o 23 3 0 9120.66 8520.43 280.21 o 25 3 0 46.21 87.80 42.53 o 27 3 0 110.61 53.15 56.36 o 0 4 0 8874.37 8183.48 233.56 o 2 4 0 34419.62 34468.07 282.73 o 4 4 0 12477.73 12006.50 135.85 o 6 4 0 61.83 30.17 10.02 o 8 4 0 11651.07 11079.83 151.52 o 10 4 0 1008.40 779.43 43.39 o 12 4 0 3951.80 3738.49 88.70 o 14 4 0 8831.94 8281.54 151.72 o 16 4 0 1375.96 1527.33 67.06 o 18 4 0 8114.59 8139.39 173.44 o 20 4 0 2307.62 2576.01 131.68 o 22 4 0 4267.76 4102.80 191.21 o 24 4 0 1683.04 1523.86 138.85 o 26 4 0 962.66 930.98 198.79 o 1 5 0 10874.46 10768.16 217.11 o 3 5 0 9355.67 8694.19 158.43 o 5 5 0 7417.30 7040.39 130.55 o 7 5 0 8989.67 9057.67 136.97 o 9 5 0 208.89 125.76 18.99 o 11 5 0 14297.28 14469.76 235.15 o 13 5 0 9196.39 9421.16 165.43 o 15 5 0 3032.76 2773.62 98.83 o 17 5 0 4632.58 4230.00 119.77 o 19 5 0 261.88 213.52 45.15 o 21 5 0 6108.22 5417.79 217.22 o 23 5 0 3388.02 3304.10 200.43 o 25 5 0 3516.35 3546.39 318.66 o 0 6 0 35523.05 36609.79 506.77 o 2 6 0 374.74 281.48 36.99 o 4 6 0 493.07 509.40 40.79 o 6 6 0 422.14 290.64 85.43 o 8 6 0 2934.11 3082.20 111.08 o 10 6 0 11342.17 11252.85 146.60 o 12 6 0 3300.66 3331.00 89.60 o 14 6 0 381.95 355.43 32.88 o 16 6 0 1091.94 1047.77 66.74 o 18 6 0 591.18 545.54 73.25 o 20 6 0 674.38 528.68 70.48 o 22 6 0 1509.91 1617.21 139.09 o 24 6 0 1283.25 1165.00 186.78 o 1 7 0 3327.16 3404.56 76.65 o 3 7 0 1547.79 1636.15 75.60 o 5 7 0 5182.96 5124.25 139.37 o 7 7 0 6491.04 6490.69 159.95 o 9 7 0 1839.14 1686.34 74.76 o 11 7 0 14101.05 14213.99 261.04 o 13 7 0 994.47 965.74 53.23 o 15 7 0 6377.97 6385.73 186.21 o 17 7 0 335.62 399.91 74.27 o 19 7 0 285.16 392.09 92.94 o 21 7 0 1404.16 1507.25 167.57 o 23 7 0 1225.88 959.39 170.10 o 0 8 0 11423.08 11529.35 274.52 o 2 8 0 4888.47 4965.43 91.41 o 4 8 0 2363.41 2553.71 123.90 o 6 8 0 11492.83 11947.07 198.46 o 8 8 0 77.30 109.49 22.40 o 10 8 0 20003.88 20625.57 312.26 o 12 8 0 1742.96 1722.90 95.60 o 14 8 0 2182.86 2287.57 197.94 o 16 8 0 5501.51 5639.17 381.00 o 18 8 0 396.60 736.55 154.19 o 20 8 0 5327.53 5223.76 394.83 o 1 9 0 9608.88 10000.76 221.67 o 3 9 0 6834.41 7114.18 245.54 o 5 9 0 3655.35 3781.01 154.16 o 7 9 0 391.56 368.32 73.13 o 9 9 0 51.03 89.81 46.76 o 11 9 0 4010.72 4175.98 265.20 o 13 9 0 5797.68 5745.79 320.41 o 15 9 0 1115.01 1353.68 197.27 o 17 9 0 2561.97 3136.89 304.16 o 0 10 0 461.24 567.27 117.08 o 2 10 0 382.30 335.44 59.48 o 4 10 0 3990.63 4032.07 176.64 o 6 10 0 920.07 916.24 97.61 o 8 10 0 16.97 -24.74 32.82 o 10 10 0 3569.49 3381.75 202.85 o 12 10 0 515.95 550.28 110.18 o 14 10 0 2511.34 2642.24 280.98 o 1 11 0 397.39 333.63 91.82 o 3 11 0 50.35 43.85 41.03 o 5 11 0 30.83 39.86 46.44 o 7 11 0 2258.70 2079.22 198.85 o 9 11 0 237.91 287.12 87.30 o -29 1 1 1.83 3.98 51.11 o -27 1 1 1407.21 1553.26 171.54 o -25 1 1 212.78 278.81 70.29 o -23 1 1 32.23 68.69 45.51 o -21 1 1 5719.09 5663.81 166.49 o -19 1 1 1577.31 1619.29 94.54 o -17 1 1 10131.99 9997.96 155.29 o -15 1 1 1888.96 1663.34 53.87 o -13 1 1 584.59 624.48 30.42 o -11 1 1 1186.46 1147.73 42.15 o -9 1 1 36562.68 38206.34 288.62 o -7 1 1 23.94 15.26 8.10 o -5 1 1 31277.06 31478.44 278.89 o -3 1 1 566.09 561.38 26.48 o -1 1 1 6983.33 6874.80 87.89 o 1 1 1 9099.93 9326.16 205.93 o 3 1 1 11956.57 12399.71 194.23 o 5 1 1 298.35 296.79 24.26 o 7 1 1 4343.47 4405.50 85.24 o 9 1 1 10301.16 10910.02 148.93 o 11 1 1 303.59 345.41 29.25 o 13 1 1 426.28 413.81 30.89 o 15 1 1 406.16 383.86 32.25 o 17 1 1 719.34 760.34 51.42 o 19 1 1 5233.90 5184.37 150.05 o 21 1 1 505.80 451.96 55.60 o 23 1 1 936.74 1000.07 84.36 o 25 1 1 96.85 64.02 38.84 o 27 1 1 906.60 959.37 107.43 o 29 1 1 52.76 57.03 67.25 o -28 2 1 0.49 -45.88 93.22 o -26 2 1 30.47 16.35 43.06 o -24 2 1 262.43 275.91 66.77 o -22 2 1 2828.90 2725.88 131.44 o -20 2 1 91.49 83.41 31.57 o -18 2 1 867.89 843.14 60.77 o -16 2 1 1308.35 1263.90 55.21 o -14 2 1 5122.94 5222.91 95.95 o -12 2 1 1788.91 2235.14 64.71 o -10 2 1 179.10 177.99 19.16 o -8 2 1 6412.60 6511.24 84.00 o -6 2 1 361.43 266.34 18.02 o -4 2 1 407.89 365.63 18.77 o -2 2 1 593.22 603.78 28.11 o 0 2 1 425.60 390.39 23.44 o 2 2 1 47.24 56.96 8.85 o 4 2 1 7936.69 8257.19 116.73 o 6 2 1 9708.92 9365.21 137.83 o 8 2 1 960.02 967.97 44.38 o 10 2 1 29550.83 31635.23 254.83 o 12 2 1 62.49 69.85 16.26 o 14 2 1 99.24 113.81 18.77 o 16 2 1 684.10 634.02 49.63 o 18 2 1 98.41 69.42 23.50 o 20 2 1 20.65 -26.08 26.08 o 22 2 1 2468.03 2297.64 142.90 o 24 2 1 1549.75 1370.67 118.67 o 26 2 1 892.55 844.27 100.88 o 28 2 1 1.26 99.46 56.39 o -27 3 1 1136.41 1062.08 179.16 o -25 3 1 237.46 265.95 99.64 o -23 3 1 1429.25 1524.79 140.90 o -21 3 1 9.35 -3.71 27.00 o -19 3 1 1456.31 1472.71 76.81 o -17 3 1 1294.87 1201.54 54.88 o -15 3 1 2941.83 3419.09 92.74 o -13 3 1 209.07 221.53 21.65 o -11 3 1 17034.94 19715.65 218.49 o -9 3 1 523.72 561.77 29.78 o -7 3 1 18589.04 19483.58 145.25 o -5 3 1 24473.64 25113.23 233.16 o -3 3 1 714.78 765.23 32.86 o -1 3 1 1464.03 1314.18 36.72 o 1 3 1 7506.59 7539.04 101.24 o 3 3 1 1106.47 1063.59 38.83 o 5 3 1 5816.75 6140.81 92.83 o 7 3 1 2690.64 2667.90 73.26 o 9 3 1 15864.78 17615.83 186.40 o 11 3 1 3771.71 4105.97 87.55 o 13 3 1 3470.68 3903.68 84.28 o 15 3 1 196.87 194.68 29.36 o 17 3 1 876.65 940.91 86.02 o 19 3 1 4707.74 4988.47 167.38 o 21 3 1 207.01 247.41 53.54 o 23 3 1 343.09 328.39 61.02 o 25 3 1 547.12 491.45 85.78 o 27 3 1 1837.76 2064.19 156.06 o -28 4 1 1282.78 1376.28 209.76 o -26 4 1 216.31 90.29 82.98 o -24 4 1 76.89 -40.24 112.31 o -22 4 1 1116.43 1059.51 163.84 o -20 4 1 1671.02 1607.19 113.42 o -18 4 1 577.25 481.25 44.83 o -16 4 1 1037.88 975.65 63.38 o -14 4 1 0.11 -2.58 15.42 o -12 4 1 314.93 328.18 25.54 o -10 4 1 4824.50 5375.79 98.22 o -8 4 1 842.41 864.01 38.67 o -6 4 1 1.10 10.95 6.89 o -4 4 1 23.59 22.38 8.66 o -2 4 1 11917.38 12100.91 206.88 o 0 4 1 7525.14 7387.43 90.38 o 2 4 1 434.19 372.01 23.01 o 4 4 1 1400.07 1482.04 48.54 o 6 4 1 5484.19 5596.92 90.54 o 8 4 1 90.43 56.38 14.41 o 10 4 1 12.58 19.62 15.59 o 12 4 1 1449.48 1574.94 61.64 o 14 4 1 316.84 318.59 33.40 o 16 4 1 1976.08 2026.95 84.59 o 18 4 1 879.59 936.14 61.16 o 20 4 1 171.34 38.18 35.80 o 22 4 1 592.81 507.56 72.75 o 24 4 1 1086.05 1055.82 105.05 o 26 4 1 94.20 49.13 45.80 o -27 5 1 753.58 891.81 172.45 o -25 5 1 2.57 -8.59 62.21 o -23 5 1 117.92 -4.45 76.40 o -21 5 1 911.53 707.43 110.18 o -19 5 1 724.69 708.06 86.47 o -17 5 1 53.01 18.76 15.71 o -15 5 1 474.57 452.47 33.45 o -13 5 1 109.89 90.12 17.58 o -11 5 1 975.60 1037.45 63.31 o -9 5 1 3.11 -6.62 9.93 o -7 5 1 211.48 169.06 17.56 o -5 5 1 4114.74 4169.27 154.62 o -3 5 1 781.94 841.90 43.37 o -1 5 1 2405.97 2545.68 60.08 o 1 5 1 3237.38 3512.01 73.52 o 3 5 1 761.68 788.24 45.68 o 5 5 1 4429.47 4309.29 93.88 o 7 5 1 1183.71 1203.41 40.15 o 9 5 1 2540.98 2656.18 86.02 o 11 5 1 2084.48 2240.48 76.83 o 13 5 1 294.79 328.63 40.95 o 15 5 1 1281.46 1168.47 68.43 o 17 5 1 53.51 42.85 17.50 o 19 5 1 0.00 -14.02 29.31 o 21 5 1 234.83 241.98 54.54 o 23 5 1 0.05 -5.44 41.82 o 25 5 1 378.06 437.95 72.81 o -24 6 1 433.93 298.34 109.49 o -22 6 1 40.50 -23.30 63.77 o -20 6 1 94.37 26.59 42.62 o -18 6 1 103.80 28.66 43.97 o -16 6 1 36.74 64.93 17.99 o -14 6 1 23.36 20.39 13.14 o -12 6 1 115.66 86.49 17.17 o -10 6 1 1659.01 1652.00 52.71 o -8 6 1 305.45 332.59 31.46 o -6 6 1 3226.39 3253.66 90.17 o -4 6 1 963.49 918.42 44.84 o -2 6 1 695.82 759.21 33.13 o 0 6 1 943.20 1022.60 39.38 o 2 6 1 5643.47 5635.62 125.74 o 4 6 1 282.12 276.68 26.61 o 6 6 1 81.95 74.05 17.88 o 8 6 1 59.28 31.38 17.95 o 10 6 1 929.81 804.65 42.74 o 12 6 1 899.69 792.83 66.00 o 14 6 1 641.10 670.92 49.73 o 16 6 1 28.48 4.93 31.30 o 18 6 1 1740.65 1588.70 101.72 o 20 6 1 1296.11 1268.64 96.64 o 22 6 1 203.73 190.51 66.19 o 24 6 1 101.09 33.10 38.44 o -23 7 1 88.10 32.19 76.22 o -21 7 1 172.98 175.81 67.29 o -19 7 1 135.97 64.79 106.82 o -17 7 1 63.61 62.12 46.99 o -15 7 1 836.54 880.00 65.11 o -13 7 1 348.28 351.64 24.85 o -11 7 1 1694.12 1635.77 99.04 o -9 7 1 707.02 667.73 45.55 o -7 7 1 760.02 704.95 37.88 o -5 7 1 594.19 642.55 68.51 o -3 7 1 553.56 473.55 35.09 o -1 7 1 2572.83 2823.04 65.89 o 1 7 1 560.14 647.02 39.03 o 3 7 1 762.78 723.09 57.65 o 5 7 1 558.10 526.41 48.01 o 7 7 1 176.84 136.64 25.56 o 9 7 1 140.34 153.10 25.05 o 11 7 1 1557.49 1644.17 85.22 o 13 7 1 705.56 732.31 93.69 o 15 7 1 3.69 -8.37 33.93 o 17 7 1 2.44 -44.01 44.01 o 19 7 1 166.28 150.62 48.34 o 21 7 1 698.50 609.81 76.46 o 23 7 1 534.72 412.50 91.81 o -20 8 1 106.15 58.28 87.17 o -18 8 1 1242.28 1253.35 190.98 o -16 8 1 0.23 -50.63 50.63 o -14 8 1 1460.74 1672.51 172.35 o -12 8 1 1606.06 1628.85 111.95 o -10 8 1 2699.47 2702.88 160.49 o -8 8 1 8.91 14.15 27.68 o -6 8 1 2105.07 1926.34 95.09 o -4 8 1 1.44 3.24 24.45 o -2 8 1 379.01 361.20 28.45 o 0 8 1 0.36 10.10 16.13 o 2 8 1 14.24 5.21 19.15 o 4 8 1 3.08 -1.66 15.36 o 6 8 1 1650.22 1631.52 90.28 o 8 8 1 2.14 -11.63 18.20 o 10 8 1 12384.85 12118.39 262.51 o 12 8 1 64.74 24.33 25.80 o 14 8 1 224.28 173.87 39.89 o 16 8 1 266.00 311.99 117.20 o 18 8 1 109.30 182.09 250.71 o 20 8 1 9.56 2.89 57.23 o -19 9 1 337.17 395.74 120.06 o -17 9 1 319.42 287.85 89.48 o -15 9 1 1170.25 1119.72 210.70 o -13 9 1 22.32 43.48 48.44 o -11 9 1 4.10 -39.20 42.76 o -9 9 1 804.43 659.13 72.17 o -7 9 1 287.82 275.19 45.08 o -5 9 1 2503.01 2470.00 118.77 o -3 9 1 395.40 425.89 93.82 o -1 9 1 58.57 3.20 33.71 o 1 9 1 145.14 113.89 25.49 o 3 9 1 0.06 -38.89 38.89 o 5 9 1 420.50 323.68 42.50 o 7 9 1 292.85 336.41 54.27 o 9 9 1 307.11 247.56 48.19 o 11 9 1 323.21 278.15 61.25 o 13 9 1 4.01 33.89 52.39 o 15 9 1 109.69 115.26 67.11 o 17 9 1 103.31 110.58 71.03 o -14 10 1 0.06 48.26 69.04 o -12 10 1 173.63 243.50 76.70 o -10 10 1 1512.33 1369.58 134.83 o -8 10 1 19.17 6.49 52.51 o -6 10 1 131.03 150.39 44.52 o -4 10 1 1033.24 809.09 93.75 o -2 10 1 3238.66 3050.88 169.48 o 0 10 1 709.47 842.46 89.98 o 2 10 1 1.28 -27.63 30.83 o 4 10 1 508.84 444.26 61.12 o 6 10 1 0.13 10.20 26.56 o 8 10 1 212.98 153.08 59.47 o 10 10 1 672.59 658.71 111.02 o 12 10 1 147.59 66.47 51.98 o 14 10 1 22.51 17.26 73.68 o -9 11 1 22.33 -42.14 42.14 o -7 11 1 141.72 -29.94 48.18 o -5 11 1 46.60 156.07 62.62 o -3 11 1 15.11 3.73 37.35 o -1 11 1 990.17 802.00 112.00 o 1 11 1 245.78 246.96 81.92 o 3 11 1 1.61 14.50 34.05 o 5 11 1 0.85 11.81 35.83 o 7 11 1 16.00 95.76 53.17 o 9 11 1 1500.45 1870.09 236.20 o -30 0 2 546.10 480.09 217.66 o -28 0 2 1413.21 1635.44 210.32 o -26 0 2 4244.19 4487.03 321.58 o -24 0 2 12631.18 13089.17 564.02 o -22 0 2 1409.98 1229.15 157.03 o -20 0 2 62.97 0.54 30.01 o -18 0 2 1080.07 1009.61 160.15 o -16 0 2 5831.27 5550.25 149.23 o -14 0 2 13758.89 13918.60 375.10 o -12 0 2 7593.12 7680.04 157.73 o -10 0 2 34.83 45.33 15.00 o -8 0 2 52116.63 52544.75 392.54 o -6 0 2 24490.96 23076.75 188.00 o -4 0 2 15723.46 16224.02 214.87 o -2 0 2 727.53 901.05 82.15 o 0 0 2 21084.88 19514.21 355.82 o 2 0 2 293.64 323.91 39.27 o 4 0 2 4187.52 4255.59 158.85 o 6 0 2 22255.43 21064.64 271.37 o 8 0 2 3946.94 3807.93 121.79 o 10 0 2 69157.23 73897.25 1047.43 o 12 0 2 527.15 354.28 47.33 o 14 0 2 61.54 59.04 31.42 o 16 0 2 2586.86 2465.00 133.91 o 18 0 2 5561.13 5836.72 226.06 o 20 0 2 211.55 276.54 58.22 o 22 0 2 52.68 84.59 46.91 o 24 0 2 2682.94 2706.70 217.40 o 26 0 2 4940.54 4911.40 303.38 o 28 0 2 2045.10 1914.01 198.28 o -29 1 2 26.53 118.24 80.27 o -27 1 2 912.37 1055.04 142.48 o -25 1 2 1214.81 1269.86 174.92 o -23 1 2 8551.61 9004.29 295.04 o -21 1 2 11237.45 11168.96 410.76 o -19 1 2 4360.69 4415.00 156.49 o -17 1 2 11386.31 11589.00 186.04 o -15 1 2 6670.89 6779.52 120.72 o -13 1 2 9529.46 9628.04 124.58 o -11 1 2 11240.30 11477.05 122.58 o -9 1 2 4161.32 3408.72 59.13 o -7 1 2 1124.79 939.48 30.31 o -5 1 2 6667.74 6739.09 107.28 o -3 1 2 8156.94 7811.25 145.64 o -1 1 2 29443.13 29463.21 517.05 o 1 1 2 21596.05 21866.79 152.61 o 3 1 2 31905.55 31377.56 529.06 o 5 1 2 2599.71 3173.98 79.74 o 7 1 2 1218.97 1066.88 46.73 o 9 1 2 25214.42 25302.86 291.90 o 11 1 2 3142.75 2848.30 86.61 o 13 1 2 18234.59 18876.75 216.92 o 15 1 2 2424.59 2359.36 91.07 o 17 1 2 1547.26 1580.68 80.40 o 19 1 2 1170.09 1452.07 89.33 o 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