#------------------------------------------------------------------------------ #$Date: 2017-01-14 04:17:40 +0200 (Sat, 14 Jan 2017) $ #$Revision: 190487 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242022.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242022 _cell_angle_alpha 90.000 _cell_angle_beta 102.477 _cell_angle_gamma 90.000 _cell_length_a 11.7470 _cell_length_b 9.7935 _cell_length_c 17.3394 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file vn2122Isup2.hkl _cod_data_source_block I _shelx_title ' sonia66 in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 239.06 _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 18335.64 20465.65 802.37 o 4 0 0 2975.81 3372.43 33.19 o 6 0 0 774.40 754.45 22.51 o 8 0 0 7467.63 7382.98 70.11 o 10 0 0 297.58 259.66 18.14 o 12 0 0 877.34 896.30 31.75 o 14 0 0 878.95 897.75 36.80 o 1 1 0 69.33 120.99 7.67 o 3 1 0 6425.69 6857.94 110.83 o 5 1 0 948.21 1168.69 35.48 o 7 1 0 1586.66 1705.80 40.86 o 9 1 0 1206.55 1230.96 39.19 o 11 1 0 3557.76 3127.77 37.76 o 13 1 0 254.99 319.00 16.88 o 0 2 0 2390.63 2486.04 21.21 o 2 2 0 16091.37 15715.10 88.64 o 4 2 0 20.21 21.31 7.82 o 6 2 0 14746.34 14021.88 92.40 o 8 2 0 1286.36 1358.28 38.96 o 10 2 0 1048.63 1095.18 38.78 o 12 2 0 52.07 51.80 7.75 o 14 2 0 171.21 198.43 15.16 o 1 3 0 42015.81 42547.61 568.21 o 3 3 0 26344.33 24957.69 68.77 o 5 3 0 20379.61 19712.18 99.58 o 7 3 0 2416.13 2516.24 42.59 o 9 3 0 1634.03 1523.28 40.37 o 11 3 0 1377.65 1162.47 39.72 o 13 3 0 199.35 238.70 15.45 o 0 4 0 2860.47 2764.03 32.70 o 2 4 0 1557.82 1559.37 18.90 o 4 4 0 1288.65 1121.24 58.58 o 6 4 0 2673.89 2405.49 39.37 o 8 4 0 3134.25 2762.72 47.57 o 10 4 0 168.18 208.08 14.68 o 12 4 0 2.57 8.40 13.94 o 1 5 0 26.65 -24.01 38.21 o 3 5 0 10.58 -9.76 14.67 o 5 5 0 357.06 404.20 19.62 o 7 5 0 707.79 673.15 24.72 o 9 5 0 858.18 843.21 29.91 o 11 5 0 918.33 813.38 30.65 o 13 5 0 19.18 21.48 15.95 o 0 6 0 10612.83 9843.46 78.29 o 2 6 0 12172.71 11576.09 93.92 o 4 6 0 65.69 74.25 28.95 o 6 6 0 592.87 532.16 23.16 o 8 6 0 622.99 547.13 26.94 o 10 6 0 907.07 846.83 29.61 o 12 6 0 202.43 239.59 17.32 o 1 7 0 2597.76 2459.19 47.12 o 3 7 0 741.35 764.89 28.88 o 5 7 0 1035.09 1031.63 32.71 o 7 7 0 819.34 827.86 30.76 o 9 7 0 55.20 75.70 8.17 o 11 7 0 67.39 73.84 7.39 o 0 8 0 323.90 293.17 21.50 o 2 8 0 140.77 121.49 7.26 o 4 8 0 707.82 779.81 22.06 o 6 8 0 94.56 107.49 8.74 o 8 8 0 154.03 124.78 10.42 o 10 8 0 85.52 84.98 7.49 o 1 9 0 781.23 855.31 24.03 o 3 9 0 27.84 28.29 6.94 o 5 9 0 881.94 876.57 34.95 o 7 9 0 799.48 896.91 37.87 o 9 9 0 64.96 51.36 18.01 o 0 10 0 180.90 178.21 14.54 o 2 10 0 157.33 184.07 10.24 o 4 10 0 683.18 715.72 36.89 o 6 10 0 3.74 4.48 17.94 o 8 10 0 37.36 37.78 17.43 o 1 11 0 14.05 0.10 12.49 o 3 11 0 0.23 -9.91 13.95 o 5 11 0 40.71 26.66 20.51 o 0 12 0 13.08 -21.79 21.79 o 2 12 0 97.74 119.97 8.75 o 4 12 0 278.10 319.59 17.01 o -13 1 1 854.04 952.37 47.57 o -11 1 1 548.32 554.58 17.18 o -9 1 1 2192.83 2280.69 30.16 o -7 1 1 14331.16 15009.92 186.18 o -5 1 1 1721.84 1814.52 131.35 o -3 1 1 162.58 201.14 6.55 o -1 1 1 1758.61 2327.47 28.67 o 1 1 1 27701.64 29510.40 465.40 o 3 1 1 23.37 63.61 11.15 o 5 1 1 4050.24 4102.94 32.72 o 7 1 1 3372.25 3291.52 34.04 o 9 1 1 209.52 178.13 28.63 o 11 1 1 663.66 646.45 19.33 o 13 1 1 1266.03 1369.45 29.87 o -14 2 1 164.92 202.36 14.43 o -12 2 1 430.42 396.80 25.90 o -10 2 1 2584.95 2706.49 57.38 o -8 2 1 1298.24 1268.77 36.63 o -6 2 1 526.11 468.77 19.69 o -4 2 1 12107.72 11457.48 46.26 o -2 2 1 42782.85 41189.26 980.61 o 0 2 1 11976.07 11457.64 294.32 o 2 2 1 7926.78 7989.52 290.97 o 4 2 1 4067.76 3781.41 77.59 o 6 2 1 2580.57 2759.88 44.44 o 8 2 1 1803.10 1943.58 46.03 o 10 2 1 1867.19 1897.47 51.50 o 12 2 1 524.81 520.20 28.74 o 14 2 1 63.80 103.18 9.62 o -13 3 1 0.26 4.09 17.49 o -11 3 1 645.52 649.47 31.09 o -9 3 1 1.93 -10.08 11.37 o -7 3 1 261.78 319.03 16.10 o -5 3 1 1189.33 1436.78 27.51 o -3 3 1 1549.69 1532.06 17.63 o -1 3 1 21955.46 20660.84 554.44 o 1 3 1 25657.82 25975.11 62.34 o 3 3 1 7636.71 8103.61 210.78 o 5 3 1 84.86 122.15 8.88 o 7 3 1 957.06 1020.47 29.17 o 9 3 1 532.37 568.39 27.53 o 11 3 1 315.37 299.40 19.23 o 13 3 1 3.92 -12.40 18.02 o -12 4 1 575.85 449.28 26.58 o -10 4 1 208.30 196.63 13.64 o -8 4 1 161.75 140.89 11.85 o -6 4 1 2138.92 2143.87 36.08 o -4 4 1 17334.38 17013.11 153.14 o -2 4 1 4304.82 4037.26 70.54 o 0 4 1 16.06 9.44 6.35 o 2 4 1 3340.76 2844.91 99.32 o 4 4 1 12864.54 12661.58 385.47 o 6 4 1 703.75 677.31 22.56 o 8 4 1 1435.04 1419.51 36.39 o 10 4 1 1578.14 1326.01 37.19 o 12 4 1 5.77 14.51 14.25 o -13 5 1 224.88 215.39 16.88 o -11 5 1 321.56 302.09 22.14 o -9 5 1 894.66 905.17 31.21 o -7 5 1 924.60 850.97 27.37 o -5 5 1 6094.18 6218.13 63.05 o -3 5 1 71.39 95.53 5.32 o -1 5 1 2211.09 2002.77 56.50 o 1 5 1 333.41 261.52 11.23 o 3 5 1 13906.75 14505.32 186.37 o 5 5 1 3300.37 3031.67 45.88 o 7 5 1 3163.52 2795.82 48.82 o 9 5 1 1600.17 1633.13 42.25 o 11 5 1 138.80 145.25 13.84 o 13 5 1 143.74 135.38 10.58 o -12 6 1 4.92 2.91 12.92 o -10 6 1 83.65 90.88 7.10 o -8 6 1 949.80 896.20 32.23 o -6 6 1 2332.86 2394.96 43.73 o -4 6 1 294.23 304.11 18.14 o -2 6 1 5021.34 4942.25 52.55 o 0 6 1 1093.28 1019.94 19.52 o 2 6 1 7821.92 7926.72 75.80 o 4 6 1 143.74 161.11 8.51 o 6 6 1 2089.66 2080.88 42.42 o 8 6 1 384.05 331.94 22.08 o 10 6 1 198.06 194.28 15.21 o 12 6 1 0.99 -14.04 14.04 o -11 7 1 116.06 116.87 9.91 o -9 7 1 1737.59 1612.28 44.77 o -7 7 1 474.50 511.18 26.07 o -5 7 1 738.79 678.56 26.97 o -3 7 1 216.31 223.69 11.26 o -1 7 1 2228.49 2196.55 30.22 o 1 7 1 3163.97 3203.31 47.26 o 3 7 1 39.45 29.34 10.33 o 5 7 1 165.56 154.02 13.39 o 7 7 1 573.49 498.79 27.68 o 9 7 1 63.86 84.95 8.23 o 11 7 1 82.52 85.88 7.24 o -10 8 1 162.53 130.07 10.09 o -8 8 1 1245.91 1142.06 38.42 o -6 8 1 1171.85 1359.53 39.22 o -4 8 1 1287.74 1280.97 26.84 o -2 8 1 2197.36 2132.42 32.14 o 0 8 1 4377.81 4235.99 69.08 o 2 8 1 804.08 731.86 20.77 o 4 8 1 10.73 -4.33 10.51 o 6 8 1 427.30 502.57 26.66 o 8 8 1 82.20 92.48 8.29 o 10 8 1 137.64 106.34 8.30 o -9 9 1 120.28 148.30 10.43 o -7 9 1 121.06 118.55 9.66 o -5 9 1 35.16 27.58 16.66 o -3 9 1 51.33 48.57 6.82 o -1 9 1 3.60 24.16 6.35 o 1 9 1 873.48 905.69 24.38 o 3 9 1 2507.41 2489.20 82.79 o 5 9 1 8.99 2.01 16.57 o 7 9 1 35.92 44.12 17.45 o 9 9 1 48.01 76.12 8.86 o -8 10 1 2.71 18.68 15.04 o -6 10 1 1115.73 1032.13 40.59 o -4 10 1 362.29 393.37 21.91 o -2 10 1 27.61 38.23 12.09 o 0 10 1 8.23 -2.99 12.94 o 2 10 1 44.33 53.56 7.74 o 4 10 1 119.97 180.21 17.39 o 6 10 1 64.99 87.84 8.87 o 8 10 1 14.40 8.40 15.32 o -7 11 1 22.90 26.19 17.07 o -5 11 1 8.61 15.16 19.57 o -3 11 1 516.20 579.57 37.29 o -1 11 1 1.78 5.51 12.45 o 1 11 1 122.32 156.44 11.54 o 3 11 1 450.34 465.23 23.56 o 5 11 1 781.92 737.64 38.29 o -4 12 1 118.87 125.32 8.47 o -2 12 1 138.06 144.10 8.73 o 0 12 1 29.24 23.90 14.61 o 2 12 1 0.57 -5.71 14.05 o -14 0 2 533.87 646.03 30.15 o -12 0 2 720.32 679.47 27.69 o -10 0 2 5714.97 5919.78 70.17 o -8 0 2 19248.27 17759.20 103.42 o -6 0 2 11871.45 11865.93 72.88 o -4 0 2 24968.42 26999.39 90.59 o -2 0 2 7680.25 8200.56 177.48 o 0 0 2 5527.88 6029.51 32.56 o 2 0 2 8941.36 9197.64 35.82 o 4 0 2 865.43 851.73 20.20 o 6 0 2 7977.98 8769.52 72.48 o 8 0 2 993.68 902.13 27.77 o 10 0 2 50.03 67.60 7.28 o 12 0 2 1929.24 2028.85 48.44 o 14 0 2 1171.00 1141.65 43.27 o -13 1 2 282.49 299.17 30.10 o -11 1 2 1424.55 1369.62 24.56 o -9 1 2 2112.99 2243.82 41.17 o -7 1 2 198.33 176.93 8.84 o -5 1 2 833.69 957.42 18.77 o -3 1 2 17.90 44.67 35.77 o -1 1 2 15875.11 14271.94 1290.13 o 1 1 2 22612.62 24580.38 949.39 o 3 1 2 41557.55 41049.93 1848.40 o 5 1 2 36.57 26.60 7.24 o 7 1 2 849.44 856.08 19.06 o 9 1 2 373.30 331.11 15.14 o 11 1 2 1077.33 933.28 36.81 o 13 1 2 487.62 471.89 20.98 o -14 2 2 755.19 817.00 33.79 o -12 2 2 0.68 5.24 13.52 o -10 2 2 330.58 354.36 22.40 o -8 2 2 2424.76 2551.91 48.32 o -6 2 2 2526.24 2359.09 34.08 o -4 2 2 3648.28 3866.32 27.16 o -2 2 2 108.03 121.99 10.48 o 0 2 2 1399.75 1406.54 54.45 o 2 2 2 33290.79 36943.83 1131.64 o 4 2 2 114.96 161.87 7.61 o 6 2 2 12780.17 11774.67 93.95 o 8 2 2 1591.42 1600.10 42.73 o 10 2 2 2.17 20.76 17.42 o 12 2 2 16.79 29.90 17.89 o 14 2 2 21.19 9.49 16.67 o -13 3 2 509.37 488.98 31.95 o -11 3 2 665.82 564.59 27.02 o -9 3 2 53.21 31.04 5.55 o -7 3 2 11.95 23.75 8.47 o -5 3 2 21475.10 20523.87 99.27 o -3 3 2 35835.41 32287.52 717.82 o -1 3 2 5816.10 5934.46 226.88 o 1 3 2 8899.55 9093.01 193.69 o 3 3 2 11931.81 11427.38 268.32 o 5 3 2 5727.25 5091.41 54.98 o 7 3 2 2187.90 2040.01 41.98 o 9 3 2 4966.10 5003.74 75.64 o 11 3 2 1552.39 1364.29 44.41 o 13 3 2 7.98 30.02 8.17 o -14 4 2 64.55 33.16 21.04 o -12 4 2 37.53 53.75 6.85 o -10 4 2 277.70 239.11 16.54 o -8 4 2 103.57 92.22 7.19 o -6 4 2 5993.62 6067.63 60.01 o -4 4 2 22912.34 22113.21 84.12 o -2 4 2 2985.25 2833.79 73.94 o 0 4 2 36.05 55.63 7.99 o 2 4 2 235.90 304.80 9.86 o 4 4 2 502.43 546.50 18.29 o 6 4 2 2468.32 2284.96 40.49 o 8 4 2 2678.59 2659.96 49.82 o 10 4 2 225.29 195.16 13.91 o 12 4 2 30.11 36.63 7.78 o -13 5 2 7.19 16.23 14.63 o -11 5 2 1120.58 903.45 31.94 o -9 5 2 5.17 -1.55 12.69 o -7 5 2 257.25 238.51 17.51 o -5 5 2 790.07 850.00 25.60 o -3 5 2 2203.54 2435.24 27.27 o -1 5 2 238.63 263.73 23.19 o 1 5 2 6859.93 6560.70 43.48 o 3 5 2 11089.42 10921.75 340.14 o 5 5 2 172.95 232.75 16.53 o 7 5 2 895.08 876.99 29.65 o 9 5 2 244.26 241.57 17.04 o 11 5 2 128.82 120.72 9.36 o 13 5 2 1.88 25.07 14.83 o -12 6 2 271.02 253.93 17.78 o -10 6 2 1281.33 1049.08 34.00 o -8 6 2 4221.40 3880.90 59.36 o -6 6 2 701.04 711.13 25.77 o -4 6 2 1088.22 1231.64 28.32 o -2 6 2 966.84 835.06 44.12 o 0 6 2 6228.58 6100.38 111.54 o 2 6 2 1673.56 1534.80 23.98 o 4 6 2 1224.01 1256.48 44.79 o 6 6 2 761.19 627.91 26.95 o 8 6 2 487.37 438.03 25.26 o 10 6 2 65.40 82.99 7.31 o 12 6 2 164.12 178.77 14.93 o -11 7 2 259.86 197.37 13.94 o -9 7 2 568.96 591.00 28.19 o -7 7 2 870.06 959.39 32.54 o -5 7 2 831.08 793.26 29.10 o -3 7 2 8.81 4.11 9.19 o -1 7 2 3608.02 3496.85 125.75 o 1 7 2 2838.75 2777.99 59.00 o 3 7 2 149.68 127.73 6.49 o 5 7 2 1431.01 1419.50 38.13 o 7 7 2 449.03 400.34 24.56 o 9 7 2 28.08 0.00 14.89 o 11 7 2 469.80 393.34 26.00 o -10 8 2 0.26 10.10 13.27 o -8 8 2 223.79 202.62 17.17 o -6 8 2 90.32 79.85 8.32 o -4 8 2 973.36 964.71 26.39 o -2 8 2 694.66 659.49 19.68 o 0 8 2 11.07 22.00 10.01 o 2 8 2 333.77 326.47 21.58 o 4 8 2 424.79 412.09 17.13 o 6 8 2 280.94 250.27 18.41 o 8 8 2 122.65 129.80 10.43 o 10 8 2 27.31 10.01 14.64 o -9 9 2 32.05 30.50 7.81 o -7 9 2 217.50 242.31 19.60 o -5 9 2 360.91 350.19 26.82 o -3 9 2 335.88 318.07 17.20 o -1 9 2 478.19 499.51 22.37 o 1 9 2 128.45 142.87 7.05 o 3 9 2 719.94 668.69 22.49 o 5 9 2 773.58 799.67 34.89 o 7 9 2 419.86 421.19 30.64 o 9 9 2 135.31 140.69 10.94 o -8 10 2 92.73 78.82 8.81 o -6 10 2 941.13 845.80 36.94 o -4 10 2 929.42 1044.96 29.90 o -2 10 2 434.42 522.60 20.82 o 0 10 2 4.71 8.18 11.10 o 2 10 2 772.52 784.68 65.33 o 4 10 2 397.59 425.78 21.58 o 6 10 2 33.23 25.48 18.53 o 8 10 2 168.12 199.73 13.81 o -7 11 2 15.41 11.75 18.50 o -5 11 2 70.81 53.37 10.06 o -3 11 2 6.49 33.78 13.65 o -1 11 2 80.00 64.64 9.00 o 1 11 2 6.20 -3.34 12.72 o 3 11 2 6.15 -8.29 14.78 o 5 11 2 75.72 74.54 9.91 o -4 12 2 175.85 199.24 13.07 o -2 12 2 141.68 171.38 10.36 o 0 12 2 202.05 209.32 11.98 o 2 12 2 150.48 176.71 25.81 o -13 1 3 59.72 92.75 5.35 o -11 1 3 5.04 -7.22 8.20 o -9 1 3 1987.24 2022.48 65.03 o -7 1 3 844.97 756.52 17.58 o -5 1 3 99.67 88.15 4.74 o -3 1 3 14765.95 15562.75 800.90 o -1 1 3 49325.23 49898.76 1865.37 o 1 1 3 3790.85 3475.33 96.64 o 3 1 3 7316.97 7680.95 74.78 o 5 1 3 21192.72 22456.01 82.54 o 7 1 3 3647.96 3986.79 40.55 o 9 1 3 164.24 162.30 9.22 o 11 1 3 485.48 545.55 19.43 o 13 1 3 575.59 631.71 22.56 o -14 2 3 244.30 283.49 21.50 o -12 2 3 1983.99 1724.17 41.25 o -10 2 3 2146.56 2252.07 43.88 o -8 2 3 6044.24 6969.67 78.11 o -6 2 3 12214.69 12961.59 83.91 o -4 2 3 1199.28 979.11 28.90 o -2 2 3 2600.59 2901.72 628.41 o 0 2 3 12539.98 11807.26 390.68 o 2 2 3 12472.90 12163.28 436.50 o 4 2 3 2423.14 2336.60 89.56 o 6 2 3 173.82 164.27 12.83 o 8 2 3 772.42 864.51 32.57 o 10 2 3 1542.07 1701.08 49.59 o 12 2 3 397.01 390.59 27.58 o -13 3 3 6.39 13.90 18.26 o -11 3 3 614.76 594.83 25.51 o -9 3 3 560.01 628.73 24.40 o -7 3 3 90.33 114.32 8.62 o -5 3 3 5521.83 5757.85 54.32 o -3 3 3 0.46 11.08 5.27 o -1 3 3 2036.42 1899.49 91.40 o 1 3 3 25.15 30.34 3.07 o 3 3 3 3181.34 3075.00 81.83 o 5 3 3 180.74 199.07 15.05 o 7 3 3 373.30 347.66 21.41 o 9 3 3 738.54 934.37 36.90 o 11 3 3 26.94 25.15 17.19 o 13 3 3 0.23 12.70 16.39 o -14 4 3 409.99 406.08 29.12 o -12 4 3 1555.33 1348.66 37.35 o -10 4 3 1238.47 1005.02 29.32 o -8 4 3 129.29 121.99 9.48 o -6 4 3 4858.48 4899.27 54.63 o -4 4 3 11176.11 10957.21 104.11 o -2 4 3 746.59 760.50 14.07 o 0 4 3 259.81 294.38 25.94 o 2 4 3 4919.03 4522.68 163.79 o 4 4 3 11.29 13.13 3.96 o 6 4 3 20.64 26.09 4.93 o 8 4 3 2360.25 2228.31 47.75 o 10 4 3 1088.21 885.98 33.17 o 12 4 3 75.64 81.71 8.85 o -13 5 3 236.38 208.12 17.10 o -11 5 3 615.33 623.31 27.40 o -9 5 3 212.96 196.91 14.46 o -7 5 3 314.38 249.77 17.36 o -5 5 3 3819.60 3780.40 50.11 o -3 5 3 24684.10 24066.79 523.47 o -1 5 3 3801.03 3623.36 140.63 o 1 5 3 1973.29 1851.35 23.67 o 3 5 3 1094.24 1031.35 19.40 o 5 5 3 1219.50 1061.48 30.15 o 7 5 3 5431.57 5056.23 68.57 o 9 5 3 1478.21 1506.84 43.35 o 11 5 3 199.74 190.10 16.05 o -12 6 3 10.27 2.78 14.98 o -10 6 3 235.40 232.57 15.86 o -8 6 3 203.88 220.44 16.40 o -6 6 3 36.03 19.31 10.51 o -4 6 3 209.24 201.35 10.23 o -2 6 3 3104.84 2951.82 95.94 o 0 6 3 1814.77 1776.30 49.84 o 2 6 3 246.74 196.78 12.03 o 4 6 3 26.12 42.53 5.37 o 6 6 3 2153.80 2150.06 45.31 o 8 6 3 19.45 4.47 13.47 o 10 6 3 26.82 23.27 14.08 o 12 6 3 324.66 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