#------------------------------------------------------------------------------ #$Date: 2016-07-13 04:28:49 +0300 (Wed, 13 Jul 2016) $ #$Revision: 184422 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/17/2241767.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_2241767 _cell_angle_alpha 90.000 _cell_angle_beta 105.801 _cell_angle_gamma 90.000 _cell_length_a 22.5212 _cell_length_b 10.1879 _cell_length_c 17.3592 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.7683 _cod_data_source_file hb7597Isup2.hkl _cod_data_source_block I _shelx_title ' jg06cg' _shelx_refln_list_code 4 _shelx_f_calc_maximum 402.36 _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 4 0 0 819.21 1092.14 50.43 o 6 0 0 32.91 90.45 16.23 o 8 0 0 6199.38 6269.84 142.48 o 10 0 0 16587.52 17646.78 215.23 o 12 0 0 140.75 192.46 14.49 o 14 0 0 4191.12 4384.08 91.50 o 16 0 0 962.37 947.16 36.75 o 18 0 0 18637.98 18455.25 253.25 o 20 0 0 7185.88 7164.91 132.51 o 22 0 0 0.09 13.63 15.21 o 24 0 0 71.25 63.36 20.65 o 26 0 0 0.05 -12.94 22.69 o 28 0 0 29.49 68.92 30.19 o 5 1 0 26139.79 26365.45 184.37 o 7 1 0 1235.36 1180.02 24.41 o 9 1 0 11165.30 10946.10 138.58 o 11 1 0 5795.04 6761.91 72.31 o 13 1 0 5154.52 5356.77 77.23 o 15 1 0 1671.74 1579.20 32.70 o 17 1 0 44.91 47.12 8.79 o 19 1 0 652.80 742.84 29.86 o 21 1 0 4690.57 4526.58 83.36 o 23 1 0 216.18 225.19 19.76 o 25 1 0 27.39 13.86 11.59 o 27 1 0 43.30 62.40 14.04 o 0 2 0 83009.88 81981.94 1232.21 o 2 2 0 14903.11 14014.82 227.45 o 4 2 0 1539.19 1588.90 105.37 o 6 2 0 1709.29 1956.02 112.34 o 8 2 0 8304.85 8816.53 96.30 o 10 2 0 4779.62 4880.34 65.22 o 12 2 0 557.47 546.98 19.30 o 14 2 0 519.20 550.18 22.32 o 16 2 0 213.62 214.30 15.00 o 18 2 0 45.87 36.51 12.25 o 20 2 0 3132.90 3136.03 65.39 o 22 2 0 38.11 37.65 11.19 o 24 2 0 31.14 26.83 11.57 o 26 2 0 2.32 -14.34 14.34 o 1 3 0 12.33 3.05 6.55 o 3 3 0 903.68 844.92 31.76 o 5 3 0 3309.01 3040.65 71.59 o 7 3 0 13312.31 13215.74 347.24 o 9 3 0 18866.07 19955.66 219.41 o 11 3 0 5299.10 5661.92 62.07 o 13 3 0 1177.45 1312.09 38.97 o 15 3 0 1894.27 1750.74 41.05 o 17 3 0 64.61 43.56 10.73 o 19 3 0 1065.08 1027.14 36.34 o 21 3 0 12.94 17.05 10.54 o 23 3 0 32.55 37.47 15.15 o 25 3 0 420.51 436.74 33.37 o 27 3 0 28.87 68.27 18.45 o 0 4 0 5436.15 4882.45 108.27 o 2 4 0 19648.63 19530.06 329.41 o 4 4 0 2563.00 2634.52 70.19 o 6 4 0 1532.76 1257.95 45.46 o 8 4 0 8697.54 8999.96 174.30 o 10 4 0 11577.31 10766.54 393.66 o 12 4 0 4614.55 4655.44 61.92 o 14 4 0 828.97 739.95 19.54 o 16 4 0 1288.14 1190.08 41.94 o 18 4 0 3343.93 3235.63 87.93 o 20 4 0 1.38 -3.22 11.32 o 22 4 0 51.08 31.73 14.41 o 24 4 0 674.27 693.07 46.47 o 26 4 0 45.28 30.32 22.90 o 1 5 0 31.06 12.02 7.86 o 3 5 0 5779.31 5347.55 123.26 o 5 5 0 890.61 832.67 39.49 o 7 5 0 571.81 429.16 28.70 o 9 5 0 8209.39 8112.01 168.56 o 11 5 0 612.76 623.19 36.47 o 13 5 0 102.40 66.10 7.33 o 15 5 0 2194.64 2225.15 49.29 o 17 5 0 0.37 -12.30 12.30 o 19 5 0 1172.47 1316.12 49.20 o 21 5 0 121.40 123.66 18.61 o 23 5 0 392.21 362.92 28.78 o 25 5 0 309.93 339.79 37.30 o 0 6 0 4713.83 4768.19 121.27 o 2 6 0 510.22 593.66 53.56 o 4 6 0 1342.45 1327.57 55.45 o 6 6 0 781.77 830.12 43.44 o 8 6 0 376.56 366.81 29.32 o 10 6 0 1.49 4.17 12.52 o 12 6 0 559.23 463.55 34.18 o 14 6 0 121.87 85.43 13.19 o 16 6 0 1074.76 918.08 38.04 o 18 6 0 482.38 429.39 28.31 o 20 6 0 118.49 89.69 16.74 o 22 6 0 0.98 -12.20 13.15 o 24 6 0 166.93 193.29 23.35 o 1 7 0 100.54 143.01 15.95 o 3 7 0 613.45 509.63 29.14 o 5 7 0 1298.32 972.82 50.52 o 7 7 0 1061.34 1056.04 53.00 o 9 7 0 947.26 838.14 47.76 o 11 7 0 477.36 563.95 40.23 o 13 7 0 78.66 94.48 19.56 o 15 7 0 105.85 107.61 14.75 o 17 7 0 0.00 -11.20 11.20 o 19 7 0 1.67 8.93 11.76 o 21 7 0 72.77 72.52 15.83 o 23 7 0 38.44 18.10 14.80 o 0 8 0 0.23 -5.37 16.35 o 2 8 0 305.19 301.77 56.05 o 4 8 0 38.43 17.81 11.77 o 6 8 0 6393.00 6302.48 159.53 o 8 8 0 10.55 47.42 20.76 o 10 8 0 5.76 -11.36 22.88 o 12 8 0 2011.06 2062.45 83.53 o 14 8 0 251.00 253.91 29.86 o 16 8 0 161.61 196.38 20.11 o 18 8 0 1.08 1.29 24.71 o 20 8 0 63.03 52.19 11.65 o 22 8 0 44.56 26.28 12.96 o 1 9 0 3324.61 3321.92 81.61 o 3 9 0 2.82 -15.51 15.51 o 5 9 0 705.55 689.05 36.33 o 7 9 0 2423.23 2574.93 71.64 o 9 9 0 65.19 53.71 16.80 o 11 9 0 219.67 239.16 30.77 o 13 9 0 303.02 286.44 33.36 o 15 9 0 647.12 694.23 52.49 o 17 9 0 15.52 12.13 18.67 o 19 9 0 168.66 145.40 21.24 o 0 10 0 12.37 -2.64 19.15 o 2 10 0 470.24 506.80 33.18 o 4 10 0 69.82 100.08 18.76 o 6 10 0 1087.65 1029.64 46.57 o 8 10 0 7.95 14.04 12.47 o 10 10 0 58.75 85.43 23.56 o 12 10 0 241.03 258.87 33.74 o 14 10 0 557.98 642.34 51.59 o 16 10 0 44.48 53.61 20.63 o 18 10 0 98.29 76.74 15.82 o 1 11 0 151.70 178.93 28.83 o 3 11 0 224.15 229.33 25.39 o 5 11 0 2.08 -4.18 12.77 o 7 11 0 0.01 -7.25 14.37 o 9 11 0 124.90 132.19 21.17 o 11 11 0 59.73 73.07 24.35 o 13 11 0 19.53 21.98 13.76 o 15 11 0 17.08 4.49 18.09 o 0 12 0 133.08 126.07 29.10 o 2 12 0 183.77 193.99 25.22 o 4 12 0 25.64 16.12 15.80 o 6 12 0 42.47 72.47 16.11 o 8 12 0 29.47 23.92 15.19 o 10 12 0 1.41 23.72 16.46 o 1 13 0 86.60 85.89 27.45 o 3 13 0 180.58 257.29 29.37 o 5 13 0 8.46 27.47 15.78 o -27 1 1 2.22 -6.07 25.16 o -25 1 1 162.54 118.61 15.94 o -23 1 1 9.05 5.82 10.14 o -21 1 1 391.83 359.20 23.16 o -19 1 1 512.41 538.19 25.47 o -17 1 1 4159.56 4226.90 72.28 o -15 1 1 748.00 785.05 25.33 o -13 1 1 1019.37 939.30 25.99 o -11 1 1 1363.79 1577.30 38.27 o -9 1 1 3173.85 3090.22 44.36 o -7 1 1 8841.61 8770.48 94.16 o -5 1 1 4716.27 4607.07 50.78 o -3 1 1 54802.79 54932.89 827.99 o 3 1 1 444.25 358.80 9.96 o 5 1 1 123.97 144.05 5.50 o 7 1 1 1596.76 1492.02 20.15 o 9 1 1 2379.09 2497.82 36.67 o 11 1 1 858.10 1036.63 22.61 o 13 1 1 712.68 638.66 19.17 o 15 1 1 342.10 380.71 16.13 o 17 1 1 2.26 -1.16 9.12 o 19 1 1 373.48 354.16 18.81 o 21 1 1 149.79 152.48 17.25 o 23 1 1 130.32 123.22 15.28 o 25 1 1 14.92 17.76 12.01 o 27 1 1 130.63 162.61 20.24 o -28 2 1 5.84 13.93 13.47 o -26 2 1 612.51 743.15 36.22 o -24 2 1 18.67 34.44 12.98 o -22 2 1 1.18 6.83 9.72 o -20 2 1 33.19 38.51 10.85 o -18 2 1 507.24 534.93 23.58 o -16 2 1 3379.99 3264.54 58.97 o -14 2 1 1299.44 1327.79 33.07 o -12 2 1 245.97 206.79 12.24 o -10 2 1 556.09 794.88 24.03 o -8 2 1 5926.60 5844.09 69.27 o -6 2 1 8903.13 8722.63 156.62 o -4 2 1 874.08 920.52 30.39 o -2 2 1 1407.18 1598.63 41.28 o 0 2 1 2398.05 2345.53 53.73 o 2 2 1 4199.16 4146.25 78.40 o 4 2 1 454.66 443.98 11.89 o 6 2 1 1299.13 1134.40 18.76 o 8 2 1 1032.97 890.02 15.78 o 10 2 1 700.08 566.82 18.76 o 12 2 1 160.01 183.30 15.15 o 14 2 1 2186.32 2129.70 44.48 o 16 2 1 641.04 583.97 24.09 o 18 2 1 82.48 66.09 10.36 o 20 2 1 216.25 229.04 26.26 o 22 2 1 150.58 150.41 16.59 o 24 2 1 254.51 228.19 21.00 o 26 2 1 25.63 15.11 12.15 o -27 3 1 0.00 1.58 14.22 o -25 3 1 752.61 804.01 41.36 o -23 3 1 22.69 31.75 11.52 o -21 3 1 230.46 245.38 19.12 o -19 3 1 27.63 4.26 10.46 o -17 3 1 1236.50 1228.21 35.71 o -15 3 1 771.94 742.48 25.70 o -13 3 1 18.70 47.85 7.63 o -11 3 1 5555.72 5463.64 107.88 o -9 3 1 319.99 290.74 16.35 o -7 3 1 13904.02 14290.10 248.16 o -5 3 1 2617.11 2501.06 63.96 o -3 3 1 10159.59 10373.94 184.98 o -1 3 1 3659.60 3708.66 82.61 o 1 3 1 2646.61 2390.79 42.91 o 3 3 1 15.42 8.74 2.66 o 5 3 1 398.89 316.28 18.69 o 7 3 1 1497.18 1418.97 29.45 o 9 3 1 599.52 904.36 20.52 o 11 3 1 210.30 188.94 9.19 o 13 3 1 2533.53 2577.86 58.38 o 15 3 1 45.88 35.64 17.65 o 17 3 1 2188.78 2091.39 93.43 o 19 3 1 183.27 156.35 17.69 o 21 3 1 546.66 547.51 33.16 o 23 3 1 163.65 212.29 29.39 o 25 3 1 3.05 22.46 13.64 o 27 3 1 80.19 98.72 20.62 o -26 4 1 39.50 62.15 17.24 o -24 4 1 34.85 40.54 22.23 o -22 4 1 36.24 27.55 12.57 o -20 4 1 32.87 66.20 14.39 o -18 4 1 1022.41 954.10 51.47 o -16 4 1 880.92 826.28 54.62 o -14 4 1 2.69 -5.10 5.10 o -12 4 1 997.73 1049.40 24.45 o -10 4 1 113.53 67.84 9.10 o -8 4 1 3633.86 4233.92 101.07 o -6 4 1 744.06 723.40 34.46 o -4 4 1 6153.89 5939.49 125.10 o -2 4 1 53.70 53.56 12.13 o 0 4 1 520.32 527.58 20.24 o 2 4 1 516.36 488.90 26.75 o 4 4 1 308.88 332.05 10.48 o 6 4 1 0.84 9.45 8.23 o 8 4 1 698.27 725.68 63.14 o 10 4 1 647.04 552.17 45.67 o 12 4 1 1030.18 1100.34 25.30 o 14 4 1 1296.48 1284.08 42.28 o 16 4 1 413.58 432.68 25.46 o 18 4 1 565.16 569.27 31.06 o 20 4 1 1069.62 942.39 41.86 o 22 4 1 85.43 90.76 17.95 o 24 4 1 6.59 58.77 18.54 o 26 4 1 549.56 554.15 38.02 o -25 5 1 13.58 27.87 16.79 o -23 5 1 305.73 310.59 26.50 o -21 5 1 54.39 52.16 14.10 o -19 5 1 911.33 923.66 40.81 o -17 5 1 355.01 291.94 23.09 o -15 5 1 75.54 76.44 13.06 o -13 5 1 1389.15 1368.14 41.85 o -11 5 1 940.30 864.14 44.01 o -9 5 1 889.28 925.11 44.08 o -7 5 1 2734.30 2886.01 82.69 o -5 5 1 7047.52 7020.08 149.30 o -3 5 1 3249.70 3690.11 57.72 o -1 5 1 5627.53 5874.44 93.61 o 1 5 1 1629.93 1579.21 40.66 o 3 5 1 270.90 247.75 21.58 o 5 5 1 4065.75 4168.18 101.12 o 7 5 1 1123.02 1110.56 45.82 o 9 5 1 152.40 178.75 19.89 o 11 5 1 2549.53 2567.60 77.79 o 13 5 1 534.30 558.48 26.53 o 15 5 1 349.48 344.17 18.71 o 17 5 1 84.90 22.93 11.27 o 19 5 1 117.57 105.48 17.09 o 21 5 1 35.51 51.07 24.26 o 23 5 1 210.75 192.73 22.83 o 25 5 1 105.90 87.23 27.23 o -24 6 1 5.05 -9.04 12.26 o -22 6 1 356.48 318.14 48.30 o -20 6 1 242.55 247.75 22.81 o -18 6 1 9.41 9.39 13.23 o -16 6 1 17.63 17.80 9.19 o -14 6 1 0.85 -7.69 9.60 o -12 6 1 1695.20 1536.01 64.43 o -10 6 1 331.31 297.31 27.58 o -8 6 1 13.41 9.20 11.21 o -6 6 1 287.89 262.31 25.18 o -4 6 1 338.19 236.77 15.59 o -2 6 1 3892.55 3910.54 75.96 o 0 6 1 1975.44 2201.75 53.06 o 2 6 1 5.11 -5.03 9.41 o 4 6 1 439.71 448.09 32.05 o 6 6 1 158.25 152.69 19.60 o 8 6 1 1953.00 1676.36 62.39 o 10 6 1 5.45 -5.89 11.22 o 12 6 1 109.63 80.89 16.15 o 14 6 1 547.69 484.20 26.93 o 16 6 1 160.18 186.36 15.80 o 18 6 1 24.12 6.47 11.77 o 20 6 1 399.94 308.21 26.53 o 22 6 1 184.22 233.04 24.86 o 24 6 1 4.56 -0.76 27.62 o -23 7 1 226.66 230.91 25.04 o -21 7 1 475.61 476.39 32.43 o -19 7 1 290.92 289.83 20.21 o -17 7 1 97.41 92.60 15.12 o -15 7 1 383.45 378.99 25.49 o -13 7 1 1381.05 1284.95 62.09 o -11 7 1 233.47 238.34 28.33 o -9 7 1 189.17 206.26 25.63 o -7 7 1 2914.21 2824.16 93.32 o -5 7 1 2069.11 1657.00 159.39 o -3 7 1 190.28 217.43 11.71 o -1 7 1 6246.50 6391.45 111.03 o 1 7 1 393.03 373.33 22.70 o 3 7 1 1368.72 1506.67 46.51 o 5 7 1 2019.25 1740.21 115.40 o 7 7 1 1161.88 1140.07 54.19 o 9 7 1 576.96 488.65 35.86 o 11 7 1 50.15 48.13 15.76 o 13 7 1 1884.56 1826.17 73.12 o 15 7 1 3.99 -2.86 10.26 o 17 7 1 216.94 255.46 18.41 o 19 7 1 610.51 645.63 36.86 o 21 7 1 2.38 8.33 12.23 o 23 7 1 55.64 42.25 30.55 o -22 8 1 190.45 146.77 21.37 o -20 8 1 3.75 -10.45 10.45 o -18 8 1 0.33 0.05 12.36 o -16 8 1 275.08 297.70 24.83 o -14 8 1 11.03 2.70 13.97 o -12 8 1 268.39 323.99 34.18 o -10 8 1 98.82 37.88 18.16 o -8 8 1 2143.20 2276.89 87.37 o -6 8 1 1320.84 1301.23 64.50 o -4 8 1 256.72 239.95 20.29 o -2 8 1 7990.89 8132.88 137.64 o 0 8 1 3104.79 3046.02 73.24 o 2 8 1 52.60 43.12 11.11 o 4 8 1 5.80 -6.42 11.71 o 6 8 1 60.53 82.24 16.63 o 8 8 1 5959.98 5977.81 155.16 o 10 8 1 4165.88 4175.81 122.30 o 12 8 1 52.26 108.27 21.65 o 14 8 1 759.55 853.81 51.90 o 16 8 1 646.21 711.92 36.34 o 18 8 1 0.01 3.97 9.41 o 20 8 1 6.91 22.30 13.24 o 22 8 1 207.11 204.39 50.90 o -21 9 1 579.31 638.82 32.54 o -19 9 1 0.46 9.84 11.70 o -17 9 1 55.29 46.45 12.90 o -15 9 1 358.72 333.11 36.60 o -13 9 1 111.27 114.55 23.80 o -11 9 1 360.36 324.01 35.81 o -9 9 1 18.63 1.54 17.36 o -7 9 1 34.43 53.32 24.44 o -5 9 1 958.72 989.64 43.41 o -3 9 1 213.30 226.64 22.39 o -1 9 1 142.47 107.91 22.26 o 1 9 1 3.28 2.27 12.25 o 3 9 1 145.43 126.48 17.93 o 5 9 1 111.15 121.76 20.06 o 7 9 1 53.67 57.41 16.92 o 9 9 1 55.22 43.86 15.95 o 11 9 1 246.90 212.43 28.15 o 13 9 1 22.72 84.12 22.43 o 15 9 1 84.45 115.65 24.44 o 17 9 1 13.14 21.62 12.07 o 19 9 1 2.87 -8.58 16.65 o -18 10 1 8.29 30.89 15.43 o -16 10 1 223.32 260.76 35.83 o -14 10 1 73.62 118.16 26.92 o -12 10 1 1.99 28.88 16.48 o -10 10 1 681.23 797.79 56.69 o -8 10 1 288.72 282.48 26.39 o -6 10 1 213.09 177.15 21.00 o -4 10 1 82.48 76.66 16.62 o -2 10 1 271.87 256.09 24.54 o 0 10 1 108.79 72.04 15.52 o 2 10 1 690.76 803.53 40.92 o 4 10 1 1131.76 1240.82 51.04 o 6 10 1 44.87 85.53 17.19 o 8 10 1 19.65 6.75 13.08 o 10 10 1 277.07 246.34 25.29 o 12 10 1 310.94 299.54 35.72 o 14 10 1 60.39 85.51 22.12 o 16 10 1 44.63 17.62 19.90 o 18 10 1 0.27 13.04 12.71 o -15 11 1 70.69 70.22 21.45 o -13 11 1 19.97 -14.60 20.70 o -11 11 1 732.71 730.60 42.98 o -9 11 1 355.94 388.40 32.51 o -7 11 1 43.74 44.92 15.99 o -5 11 1 40.88 29.58 22.56 o -3 11 1 1.19 -11.91 19.91 o -1 11 1 401.18 525.72 35.64 o 1 11 1 10.50 11.23 14.08 o 3 11 1 3.51 0.66 13.83 o 5 11 1 363.01 393.61 31.15 o 7 11 1 398.34 504.60 35.33 o 9 11 1 7.14 20.06 13.94 o 11 11 1 304.52 327.91 35.68 o 13 11 1 193.76 230.19 26.08 o 15 11 1 282.79 415.36 36.03 o -12 12 1 421.14 503.90 54.48 o -10 12 1 703.51 886.29 66.88 o -8 12 1 5.67 25.06 16.68 o -6 12 1 332.41 343.93 31.11 o -4 12 1 551.03 611.33 40.26 o -2 12 1 10.45 2.10 16.37 o 0 12 1 19.21 -0.79 25.19 o 2 12 1 58.06 48.30 20.54 o 4 12 1 65.80 70.84 18.46 o 6 12 1 1.20 -16.11 16.89 o 8 12 1 21.10 18.52 14.97 o 10 12 1 275.05 321.23 31.30 o -5 13 1 2.91 -17.37 17.37 o -3 13 1 29.64 40.08 17.10 o -1 13 1 72.76 74.54 25.66 o 1 13 1 26.46 29.92 22.44 o 3 13 1 157.37 167.42 24.91 o 5 13 1 0.57 -18.00 18.00 o -28 0 2 14.37 10.95 22.38 o -26 0 2 183.35 187.07 35.65 o -24 0 2 523.12 510.60 49.65 o -22 0 2 46.38 20.20 18.48 o -20 0 2 1226.22 1183.65 45.79 o -18 0 2 4467.05 4491.54 91.43 o -16 0 2 1145.35 1130.73 38.74 o -14 0 2 1326.38 1262.13 60.91 o -12 0 2 2353.39 2255.70 48.52 o -10 0 2 2305.08 2518.66 52.82 o -8 0 2 16096.98 15338.04 147.28 o -6 0 2 12590.42 13658.07 158.13 o -4 0 2 27035.31 29038.73 445.80 o 2 0 2 1649.61 1693.71 41.13 o 4 0 2 42405.86 44351.49 463.07 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