#------------------------------------------------------------------------------ #$Date: 2022-06-18 18:04:15 +0300 (Sat, 18 Jun 2022) $ #$Revision: 276098 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039004.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_4039004 _cell_angle_alpha 90.000 _cell_angle_beta 98.773 _cell_angle_gamma 90.000 _cell_length_a 4.8559 _cell_length_b 10.7212 _cell_length_c 12.4441 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.8119 _cod_data_source_file TBDPQ.fcf _cod_data_source_block jw2350 _shelx_title ' jw2350_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.81 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 19892.28 19646.00 205.92 o 4 0 0 1164.47 1287.84 16.42 o 1 1 0 511.99 594.33 5.68 o 2 1 0 5316.71 5537.87 44.85 o 3 1 0 1694.29 1496.29 16.42 o 4 1 0 2113.29 2383.02 18.95 o 5 1 0 3952.11 3967.11 30.32 o 0 2 0 1420.37 1554.40 19.58 o 1 2 0 2736.96 3058.21 24.63 o 2 2 0 698.86 687.19 8.21 o 3 2 0 6156.89 5546.72 51.16 o 4 2 0 932.62 1047.17 12.00 o 5 2 0 0.43 6.32 1.26 o 1 3 0 2076.66 2080.52 20.21 o 2 3 0 2126.56 1903.02 18.32 o 3 3 0 3850.93 3252.13 34.11 o 4 3 0 1288.05 1395.22 17.05 o 5 3 0 2772.84 2828.98 22.74 o 0 4 0 24096.17 22660.62 241.30 o 1 4 0 1753.07 1972.50 17.69 o 2 4 0 6724.89 6031.77 52.43 o 3 4 0 385.67 318.30 6.32 o 4 4 0 41.11 45.48 1.89 o 5 4 0 58.48 62.53 1.89 o 1 5 0 4530.90 4315.10 46.74 o 2 5 0 308.71 298.78 5.68 o 3 5 0 0.15 3.79 0.63 o 4 5 0 14.39 20.21 1.26 o 5 5 0 716.67 731.41 10.11 o 0 6 0 380.95 389.04 8.21 o 1 6 0 906.34 842.58 10.74 o 2 6 0 1359.97 1165.30 15.16 o 3 6 0 1690.74 1784.90 16.42 o 4 6 0 2674.80 2855.44 24.63 o 5 6 0 92.43 85.91 1.89 o 1 7 0 4728.41 4157.81 45.48 o 2 7 0 2382.77 2561.78 20.21 o 3 7 0 1909.29 2252.27 22.11 o 4 7 0 486.93 540.64 6.32 o 5 7 0 775.03 718.14 11.37 o 0 8 0 3312.45 2851.02 55.59 o 1 8 0 509.33 548.22 6.95 o 2 8 0 293.31 305.73 5.05 o 3 8 0 1782.44 1833.54 18.32 o 4 8 0 36.84 35.37 1.26 o 1 9 0 6016.06 6285.70 47.37 o 2 9 0 221.13 244.45 4.42 o 3 9 0 803.37 819.84 8.84 o 4 9 0 28.94 32.85 1.26 o 0 10 0 40.87 39.16 2.53 o 1 10 0 104.69 109.91 3.79 o 2 10 0 561.59 591.81 8.21 o 3 10 0 480.93 466.74 5.68 o 1 11 0 1839.30 1883.44 17.05 o 2 11 0 526.19 526.11 6.32 o 3 11 0 235.58 226.14 3.79 o 0 12 0 209.88 206.55 4.42 o 1 12 0 742.98 731.41 8.84 o 2 12 0 54.18 49.27 1.89 o 1 13 0 1847.49 1385.75 20.21 o -5 0 1 2757.63 2861.76 32.85 o -3 0 1 327.04 324.61 7.58 o -1 0 1 1784.77 2054.62 26.53 o 1 0 1 3967.02 4276.56 46.74 o 3 0 1 14103.98 12464.65 162.34 o 5 0 1 1692.71 1777.32 20.84 o -5 1 1 75.77 77.06 3.16 o -4 1 1 1231.99 1379.43 12.00 o -3 1 1 293.79 277.93 5.05 o -2 1 1 11092.18 11140.18 114.96 o -1 1 1 41.03 36.64 1.26 o 0 1 1 4284.05 4170.44 42.32 o 1 1 1 10213.81 10542.05 88.43 o 2 1 1 1047.83 1058.54 10.11 o 3 1 1 1693.73 1474.18 22.74 o 4 1 1 739.28 818.58 10.74 o 5 1 1 35.45 37.90 1.26 o -5 2 1 276.55 276.67 4.42 o -4 2 1 7613.40 8482.45 58.11 o -3 2 1 1776.75 1632.67 18.32 o -2 2 1 7101.42 7353.09 60.01 o -1 2 1 12276.84 13319.87 98.54 o 0 2 1 3221.56 3382.25 29.06 o 1 2 1 254.76 278.56 3.79 o 2 2 1 431.38 407.36 5.05 o 3 2 1 9.70 12.00 1.26 o 4 2 1 668.01 711.19 8.84 o 5 2 1 0.08 2.53 0.63 o -5 3 1 928.57 929.12 8.84 o -4 3 1 1365.65 1447.65 13.90 o -3 3 1 410.92 328.40 5.68 o -2 3 1 13246.76 13071.62 104.22 o -1 3 1 4662.26 4678.30 49.27 o 0 3 1 12115.05 12086.35 97.91 o 1 3 1 13782.83 13995.05 109.91 o 2 3 1 5132.81 5273.27 46.74 o 3 3 1 3832.72 3276.13 34.74 o 4 3 1 528.93 528.64 6.32 o 5 3 1 157.79 156.65 3.79 o -5 4 1 851.12 865.32 8.84 o -4 4 1 0.05 8.21 1.89 o -3 4 1 30.01 25.90 1.89 o -2 4 1 674.12 603.18 6.95 o -1 4 1 631.17 658.76 9.47 o 0 4 1 7222.77 7577.33 61.27 o 1 4 1 5198.81 5376.17 44.85 o 2 4 1 4899.02 4764.78 65.69 o 3 4 1 10705.90 8745.16 94.12 o 4 4 1 43.64 43.58 1.89 o 5 4 1 3260.50 3091.69 27.79 o -5 5 1 442.73 409.89 5.05 o -4 5 1 358.32 394.73 5.68 o -3 5 1 1324.59 1365.53 12.63 o -2 5 1 5156.93 4521.02 43.58 o -1 5 1 3826.40 3669.60 32.85 o 0 5 1 4409.19 4527.34 38.53 o 1 5 1 7541.21 7279.19 65.06 o 2 5 1 1023.03 872.90 11.37 o 3 5 1 1327.86 1412.91 12.63 o 4 5 1 2227.01 2331.22 19.58 o 5 5 1 124.79 126.33 2.53 o -5 6 1 109.28 106.75 3.16 o -4 6 1 3621.31 3698.02 30.95 o -3 6 1 3884.54 4219.71 38.53 o -2 6 1 859.75 748.46 13.90 o -1 6 1 8874.08 8044.70 78.33 o 0 6 1 662.75 612.65 8.84 o 1 6 1 3774.96 3427.73 37.90 o 2 6 1 886.69 724.46 10.74 o 3 6 1 186.53 198.97 5.68 o 4 6 1 128.92 137.70 4.42 o 5 6 1 66.71 64.43 1.89 o -5 7 1 1115.51 1017.49 13.90 o -4 7 1 1127.05 1131.19 11.37 o -3 7 1 1795.99 1916.92 18.32 o -2 7 1 2746.31 2815.08 24.00 o -1 7 1 32.94 40.43 2.53 o 0 7 1 3438.56 3296.98 43.58 o 1 7 1 3806.64 3480.73 39.79 o 2 7 1 2844.07 3177.59 24.63 o 3 7 1 356.45 421.26 5.05 o 4 7 1 937.40 960.01 10.11 o -4 8 1 0.36 3.79 0.63 o -3 8 1 108.43 118.75 3.79 o -2 8 1 630.77 706.14 8.84 o -1 8 1 685.00 704.24 8.21 o 0 8 1 5106.24 4257.61 75.17 o 1 8 1 208.95 241.30 4.42 o 2 8 1 3260.41 3382.25 26.53 o 3 8 1 1676.11 1753.95 18.95 o 4 8 1 380.39 375.78 4.42 o -4 9 1 38.32 35.37 1.26 o -3 9 1 1023.71 1076.23 12.00 o -2 9 1 472.66 565.28 7.58 o -1 9 1 426.76 452.21 6.32 o 0 9 1 0.18 8.21 1.26 o 1 9 1 336.91 357.46 5.68 o 2 9 1 1411.71 1564.51 13.90 o 3 9 1 296.95 314.57 4.42 o 4 9 1 2415.42 2353.33 23.37 o -3 10 1 1958.25 1946.60 18.95 o -2 10 1 19.64 16.42 1.26 o -1 10 1 4549.13 4692.83 39.79 o 0 10 1 967.15 1030.12 10.74 o 1 10 1 1616.43 1685.73 15.79 o 2 10 1 140.57 148.44 3.16 o 3 10 1 60.04 68.85 1.89 o -3 11 1 1020.40 1023.17 12.00 o -2 11 1 33.92 38.53 1.26 o -1 11 1 350.59 407.36 8.21 o 0 11 1 24.04 28.42 1.26 o 1 11 1 6.73 11.37 1.26 o 2 11 1 550.19 617.71 13.26 o 3 11 1 5.82 6.95 0.63 o -2 12 1 57.72 52.43 1.26 o -1 12 1 475.55 456.63 5.05 o 0 12 1 1802.13 1676.88 13.90 o 1 12 1 270.68 265.93 3.79 o 2 12 1 1711.70 1430.60 14.53 o -1 13 1 160.98 118.75 3.79 o 0 13 1 197.55 158.55 2.53 o -4 0 2 5733.15 6504.89 61.90 o -2 0 2 9127.79 10420.77 229.29 o 0 0 2 230.91 298.15 4.42 o 2 0 2 6557.01 6759.39 75.80 o 4 0 2 4.09 13.26 15.79 o -5 1 2 256.26 288.04 4.42 o -4 1 2 2492.67 2747.49 20.84 o -3 1 2 1117.63 939.22 11.37 o -2 1 2 120.63 115.59 2.53 o -1 1 2 215.41 269.09 3.16 o 0 1 2 2448.82 2473.98 23.37 o 1 1 2 7438.73 8057.97 63.80 o 2 1 2 2078.70 1964.92 17.69 o 3 1 2 6628.97 5707.79 54.95 o 4 1 2 7494.45 8238.62 65.69 o 5 1 2 587.85 564.01 6.32 o -5 2 2 95.27 93.49 2.53 o -4 2 2 25.29 28.42 1.89 o -3 2 2 5289.76 4625.24 50.53 o -2 2 2 2198.53 2480.30 22.11 o -1 2 2 66983.08 63160.23 1121.71 o 0 2 2 288.65 342.93 5.05 o 1 2 2 24140.51 24989.95 229.93 o 2 2 2 46.15 47.37 1.89 o 3 2 2 1187.15 950.53 16.42 o 4 2 2 6.66 10.11 1.26 o 5 2 2 2.75 6.95 0.63 o -5 3 2 31.64 37.27 1.89 o -4 3 2 1153.36 1207.62 11.37 o -3 3 2 156.08 159.81 3.79 o -2 3 2 24.10 46.11 1.89 o -1 3 2 144.30 185.08 3.16 o 0 3 2 3197.97 3304.56 28.42 o 1 3 2 7466.45 7536.91 64.43 o 2 3 2 50.41 59.38 2.53 o 3 3 2 2293.50 1861.33 22.74 o 4 3 2 1698.98 1793.11 15.16 o 5 3 2 407.30 411.15 6.32 o -5 4 2 1234.95 1233.52 11.37 o -4 4 2 3524.10 3715.71 29.69 o -3 4 2 1591.71 1303.00 17.05 o -2 4 2 5313.86 4958.70 43.58 o -1 4 2 529.08 540.64 8.21 o 0 4 2 353.49 358.09 4.42 o 1 4 2 499.89 464.21 5.68 o 2 4 2 1762.31 1681.30 26.53 o 3 4 2 2206.44 2275.01 17.69 o 4 4 2 84.04 80.22 2.53 o 5 4 2 794.01 776.89 8.84 o -5 5 2 91.77 105.49 2.53 o -4 5 2 2287.55 2561.15 24.00 o -3 5 2 2772.95 3051.26 28.42 o -2 5 2 4545.69 4022.70 39.79 o -1 5 2 868.08 819.21 9.47 o 0 5 2 2458.36 2432.29 24.63 o 1 5 2 1391.23 1230.36 13.90 o 2 5 2 3406.73 2853.55 37.27 o 3 5 2 2537.42 2784.76 22.11 o 4 5 2 2181.93 2244.05 18.32 o 5 5 2 11.99 16.42 0.63 o -5 6 2 83.23 71.38 1.89 o -4 6 2 235.49 244.45 4.42 o -3 6 2 822.11 892.48 10.11 o -2 6 2 238.98 233.08 5.68 o -1 6 2 7959.16 6986.16 73.27 o 0 6 2 1790.89 1729.31 22.74 o 1 6 2 3267.61 2718.44 28.42 o 2 6 2 3285.93 2719.70 30.95 o 3 6 2 298.74 323.35 5.68 o 4 6 2 1097.22 1107.18 10.11 o 5 6 2 70.55 66.32 1.89 o -5 7 2 192.63 168.02 3.79 o -4 7 2 3.56 5.68 0.63 o -3 7 2 194.01 209.08 4.42 o -2 7 2 3177.61 3439.10 37.27 o -1 7 2 627.03 589.91 10.11 o 0 7 2 8839.34 8065.55 91.59 o 1 7 2 121.39 118.75 5.05 o 2 7 2 1370.74 1496.29 13.26 o 3 7 2 275.18 286.78 4.42 o 4 7 2 388.42 409.26 6.32 o -4 8 2 757.05 755.41 8.21 o -3 8 2 1122.38 1205.72 12.63 o -2 8 2 882.69 960.01 14.53 o -1 8 2 215.86 239.40 5.05 o 0 8 2 2.15 5.68 0.63 o 1 8 2 439.76 446.52 6.32 o 2 8 2 795.28 815.42 8.21 o 3 8 2 2184.03 2334.38 18.95 o 4 8 2 59.63 64.43 1.89 o -4 9 2 524.62 516.64 6.32 o -3 9 2 1560.94 1681.30 17.05 o -2 9 2 2341.19 2497.98 21.48 o -1 9 2 1404.67 1534.19 15.16 o 0 9 2 3710.29 4096.60 32.85 o 1 9 2 496.68 534.33 6.95 o 2 9 2 826.37 900.06 8.84 o 3 9 2 398.34 437.05 6.95 o 4 9 2 286.17 272.88 3.79 o -3 10 2 45.15 52.43 2.53 o -2 10 2 114.05 116.86 3.16 o -1 10 2 843.17 900.69 10.11 o 0 10 2 1708.17 1874.59 16.42 o 1 10 2 113.27 125.07 3.16 o 2 10 2 2989.80 3054.42 25.90 o 3 10 2 53.00 47.37 1.26 o -3 11 2 444.52 418.10 5.68 o -2 11 2 2841.24 2750.02 24.63 o -1 11 2 106.26 105.49 2.53 o 0 11 2 3744.76 3769.40 29.69 o 1 11 2 1.72 3.16 0.63 o 2 11 2 1431.10 1391.43 13.26 o 3 11 2 48.75 51.80 2.53 o -2 12 2 13.23 14.53 0.63 o -1 12 2 1.37 4.42 0.63 o 0 12 2 118.71 121.28 2.53 o 1 12 2 66.34 66.96 1.89 o 2 12 2 277.76 241.30 3.79 o 0 13 2 537.45 449.68 8.21 o -5 0 3 3691.40 3782.67 42.32 o -3 0 3 9596.40 8861.38 119.38 o -1 0 3 1751.84 1870.80 23.37 o 1 0 3 3374.10 3527.47 53.06 o 3 0 3 242.69 216.03 6.95 o 5 0 3 883.96 850.16 12.63 o -5 1 3 733.58 747.20 8.21 o -4 1 3 337.68 355.56 5.68 o -3 1 3 9697.30 8592.29 80.22 o -2 1 3 320.35 300.67 5.05 o -1 1 3 25887.54 25622.18 227.40 o 0 1 3 8327.99 8479.29 72.64 o 1 1 3 12395.56 13302.81 117.49 o 2 1 3 6110.16 6125.89 50.53 o 3 1 3 479.38 422.52 7.58 o 4 1 3 7.72 9.47 1.26 o 5 1 3 64.41 72.64 1.89 o -5 2 3 0.07 6.32 0.63 o -4 2 3 617.20 668.24 7.58 o -3 2 3 125.81 113.70 3.16 o -2 2 3 97.99 108.65 2.53 o -1 2 3 283.10 306.99 4.42 o 0 2 3 2193.98 2150.00 20.21 o 1 2 3 1389.49 1480.50 13.90 o 2 2 3 18052.28 17270.55 154.76 o 3 2 3 318.89 275.41 6.32 o 4 2 3 6144.89 6449.30 46.74 o 5 2 3 101.43 94.75 3.79 o -5 3 3 57.18 66.32 1.89 o -4 3 3 0.60 6.32 0.63 o -3 3 3 4413.43 3640.54 41.06 o -2 3 3 57.12 96.64 2.53 o -1 3 3 3740.60 3477.57 29.06 o 0 3 3 3825.71 3870.47 40.43 o 1 3 3 210.28 229.29 3.79 o 2 3 3 1186.00 1090.13 13.26 o 3 3 3 2844.42 2701.38 25.27 o 4 3 3 33.69 29.69 1.26 o 5 3 3 184.94 181.29 3.16 o -5 4 3 2284.55 2203.69 18.32 o -4 4 3 1780.06 1880.28 16.42 o -3 4 3 980.30 774.36 11.37 o -2 4 3 10879.31 10135.33 89.06 o -1 4 3 1826.50 1808.27 17.69 o 0 4 3 4407.42 4584.82 56.22 o 1 4 3 2844.35 2726.02 26.53 o 2 4 3 375.45 320.82 5.68 o 3 4 3 55.78 62.53 3.16 o 4 4 3 29.37 29.06 1.26 o 5 4 3 708.56 658.13 6.95 o -5 5 3 996.10 938.59 9.47 o -4 5 3 1098.46 1177.30 13.26 o -3 5 3 5572.05 5964.88 58.74 o -2 5 3 10.44 15.16 1.26 o -1 5 3 8613.39 8186.83 87.17 o 0 5 3 9371.33 9352.12 96.01 o 1 5 3 7126.62 6955.21 65.69 o 2 5 3 3227.81 2834.66 38.53 o 3 5 3 1282.24 1419.86 12.63 o 4 5 3 83.26 79.59 2.53 o 5 5 3 997.51 924.06 11.37 o -5 6 3 63.97 57.48 1.89 o -4 6 3 15.57 18.32 1.89 o -3 6 3 0.10 5.05 1.26 o -2 6 3 377.55 334.72 8.21 o -1 6 3 2397.37 2227.63 36.00 o 0 6 3 1568.64 1580.24 18.32 o 1 6 3 3087.46 2812.55 29.69 o 2 6 3 4996.64 4940.38 36.64 o 3 6 3 344.09 353.67 5.05 o 4 6 3 3198.95 3178.22 24.63 o -5 7 3 41.57 41.06 2.53 o -4 7 3 392.54 381.46 5.68 o -3 7 3 611.28 682.14 8.84 o -2 7 3 244.50 279.83 6.95 o -1 7 3 1779.64 1572.09 22.74 o 0 7 3 1247.74 1202.56 16.42 o 1 7 3 774.89 673.92 11.37 o 2 7 3 123.84 136.44 3.16 o 3 7 3 4131.97 4328.99 31.58 o 4 7 3 78.46 96.64 3.16 o -4 8 3 2028.41 2019.88 19.58 o -3 8 3 142.84 150.97 3.79 o -2 8 3 5736.63 5972.46 54.95 o -1 8 3 932.53 1026.96 10.74 o 0 8 3 5082.37 5366.12 39.16 o 1 8 3 831.33 886.16 10.11 o 2 8 3 857.75 909.54 8.84 o 3 8 3 29.59 28.42 1.26 o 4 8 3 69.10 73.27 1.89 o -4 9 3 1123.00 1096.44 15.16 o -3 9 3 697.92 702.98 8.21 o -2 9 3 292.56 309.52 5.05 o -1 9 3 215.22 217.29 4.42 o 0 9 3 566.90 607.60 7.58 o 1 9 3 1461.01 1523.45 13.26 o 2 9 3 773.90 856.48 10.11 o 3 9 3 822.69 819.84 7.58 o -3 10 3 31.15 35.37 1.89 o -2 10 3 322.43 323.35 5.05 o -1 10 3 1167.27 1222.78 12.63 o 0 10 3 206.85 219.19 4.42 o 1 10 3 2278.82 2345.75 18.95 o 2 10 3 220.89 221.71 4.42 o 3 10 3 380.82 371.36 5.68 o -3 11 3 33.54 33.48 1.26 o -2 11 3 22.91 26.53 1.26 o -1 11 3 8.18 9.47 0.63 o 0 11 3 84.62 99.80 2.53 o 1 11 3 767.71 766.78 7.58 o 2 11 3 19.23 27.79 1.26 o -2 12 3 3885.63 3104.32 31.58 o -1 12 3 92.01 87.17 1.89 o 0 12 3 1641.91 1645.93 15.79 o 1 12 3 24.33 29.06 1.26 o 2 12 3 165.95 137.07 6.32 o -4 0 4 1188.37 1248.68 15.79 o -2 0 4 19947.35 18361.31 223.61 o 0 0 4 24093.43 23884.66 298.78 o 2 0 4 379.83 294.99 5.68 o 4 0 4 92.98 99.17 4.42 o -5 1 4 1368.18 1372.48 12.63 o -4 1 4 53.46 56.85 3.16 o -3 1 4 20.47 20.84 1.26 o -2 1 4 313.58 313.31 5.05 o -1 1 4 471.76 480.63 5.68 o 0 1 4 10964.75 11418.11 98.54 o 1 1 4 319.09 440.21 6.32 o 2 1 4 8288.91 7809.79 81.48 o 3 1 4 3077.91 2834.03 34.74 o 4 1 4 1543.09 1620.03 18.95 o 5 1 4 1722.41 1781.74 21.48 o -5 2 4 3071.30 3077.79 24.63 o -4 2 4 659.32 685.29 6.95 o -3 2 4 9985.69 8447.70 80.85 o -2 2 4 5.39 12.63 1.26 o -1 2 4 3165.08 3142.85 26.53 o 0 2 4 80.95 93.49 1.89 o 1 2 4 817.24 940.49 11.37 o 2 2 4 109.24 92.22 3.16 o 3 2 4 38.71 40.43 1.89 o 4 2 4 545.65 532.43 7.58 o 5 2 4 800.06 785.73 9.47 o -5 3 4 1388.97 1354.80 12.00 o -4 3 4 1307.24 1376.90 12.63 o -3 3 4 1603.43 1294.79 18.32 o -2 3 4 774.43 692.24 8.21 o -1 3 4 871.47 853.95 8.84 o 0 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