#------------------------------------------------------------------------------ #$Date: 2024-04-11 23:20:00 +0300 (Thu, 11 Apr 2024) $ #$Revision: 291189 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/03/90/4039027.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_4039027 _cell_angle_alpha 90.000 _cell_angle_beta 100.471 _cell_angle_gamma 90.000 _cell_length_a 12.8992 _cell_length_b 6.1645 _cell_length_c 35.2338 _exptl_crystal_F_000 1136.00 _reflns_d_resolution_high 0.8195 _cod_data_source_file han588.fcf _cod_data_source_block han588 _shelx_title ' han588_a.res in I2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 262.01 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z+1/2' '-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 1 -7 0 50.60 47.38 4.34 o 3 -7 0 261.54 272.97 7.51 o 5 -7 0 26.49 21.83 4.72 o 0 -6 0 176.23 136.96 8.92 o 2 -6 0 433.01 411.42 9.65 o 4 -6 0 187.69 169.27 6.74 o 6 -6 0 254.09 257.82 7.39 o 8 -6 0 563.14 577.10 11.79 o 1 -5 0 512.21 472.95 10.78 o 3 -5 0 1904.16 1921.47 24.05 o 5 -5 0 1363.70 1311.25 19.57 o 7 -5 0 543.57 597.90 11.64 o 9 -5 0 490.13 511.72 11.94 o 11 -5 0 121.51 125.36 5.81 o 0 -4 0 1991.14 1698.25 70.19 o 2 -4 0 784.39 751.38 38.15 o 4 -4 0 949.53 879.97 36.98 o 6 -4 0 277.58 330.76 9.02 o 8 -4 0 1055.08 1073.78 19.35 o 10 -4 0 434.82 423.18 12.91 o 12 -4 0 9.82 13.01 3.97 o 1 -3 0 102.76 147.58 17.59 o 3 -3 0 1283.03 1297.00 36.97 o 5 -3 0 1387.42 1393.50 41.86 o 7 -3 0 154.92 147.72 22.17 o 9 -3 0 441.50 476.99 12.86 o 11 -3 0 120.52 120.90 7.02 o 13 -3 0 365.08 338.91 9.11 o 0 -2 0 12181.60 11462.84 268.13 o 2 -2 0 890.19 779.23 31.37 o 4 -2 0 2517.86 2753.56 58.07 o 6 -2 0 811.41 872.62 30.03 o 8 -2 0 153.97 136.90 23.40 o 10 -2 0 1649.27 1643.18 26.32 o 12 -2 0 1122.27 1157.93 22.54 o 14 -2 0 6.66 6.61 4.73 o 1 -1 0 34774.48 30981.13 672.99 o 3 -1 0 3467.67 3533.71 57.88 o 5 -1 0 442.57 518.97 21.92 o 7 -1 0 1853.49 2072.94 53.07 o 9 -1 0 55.71 52.50 17.47 o 11 -1 0 3060.71 2983.24 56.67 o 13 -1 0 1683.03 1777.14 49.67 o 15 -1 0 26.43 13.46 5.01 o 2 0 0 24769.14 24533.19 344.71 o 4 0 0 3192.28 3457.45 60.46 o 6 0 0 1050.14 1080.50 30.38 o 8 0 0 33.17 39.64 12.51 o 10 0 0 998.66 1005.76 25.07 o 12 0 0 916.91 920.19 26.93 o 14 0 0 0.04 -1.70 5.14 o 1 1 0 34804.79 29870.98 974.83 o 3 1 0 3478.94 3339.72 77.59 o 5 1 0 454.31 515.58 33.57 o 7 1 0 1850.51 2035.92 66.87 o 9 1 0 55.39 30.68 46.98 o 11 1 0 3071.43 2983.78 63.92 o 13 1 0 1688.28 1745.93 66.56 o 15 1 0 27.12 27.47 6.01 o 0 2 0 12175.57 11396.78 314.56 o 2 2 0 892.58 772.90 76.52 o 4 2 0 2531.04 2702.69 74.11 o 6 2 0 807.36 826.00 52.17 o 8 2 0 157.27 165.84 29.87 o 10 2 0 1672.70 1606.03 69.43 o 12 2 0 1118.84 1109.37 51.72 o 14 2 0 6.68 6.67 6.95 o 1 3 0 101.66 123.79 40.30 o 3 3 0 1288.40 1259.21 112.88 o 5 3 0 1385.14 1427.90 87.25 o 7 3 0 153.09 79.03 83.44 o 9 3 0 443.64 483.84 37.55 o 11 3 0 119.01 138.16 20.55 o 13 3 0 363.87 347.89 17.85 o 0 4 0 1978.10 1580.52 162.96 o 2 4 0 789.13 698.03 82.85 o 4 4 0 951.47 922.26 166.17 o 10 4 0 430.44 451.95 34.72 o 12 4 0 9.03 0.20 6.96 o 9 5 0 487.48 556.10 35.43 o 11 5 0 119.03 150.91 14.17 o 8 6 0 559.90 585.15 32.59 o -4 -7 1 200.90 225.34 11.90 o -2 -7 1 63.39 76.36 4.67 o 0 -7 1 154.89 134.63 5.90 o 2 -7 1 67.77 63.27 4.24 o 4 -7 1 486.67 515.38 10.14 o -9 -6 1 122.89 110.31 4.80 o -7 -6 1 192.78 188.13 6.56 o -5 -6 1 886.81 927.27 15.44 o -3 -6 1 157.64 157.56 7.07 o -1 -6 1 2.89 2.09 3.49 o 1 -6 1 76.61 75.04 4.85 o 3 -6 1 173.39 168.00 6.71 o 5 -6 1 23.40 29.92 4.09 o 7 -6 1 49.14 47.71 3.92 o 9 -6 1 210.63 203.81 12.37 o -10 -5 1 257.94 252.31 11.91 o -8 -5 1 113.31 111.75 6.41 o -6 -5 1 667.46 635.53 12.67 o -4 -5 1 652.46 631.21 12.02 o -2 -5 1 1665.62 1652.15 22.33 o 0 -5 1 633.25 600.60 10.75 o 2 -5 1 604.54 551.42 11.83 o 4 -5 1 1004.72 1017.79 16.37 o 6 -5 1 234.14 222.45 7.54 o 8 -5 1 159.85 173.03 7.45 o 10 -5 1 300.17 299.92 11.29 o -13 -4 1 85.75 85.95 4.51 o -11 -4 1 21.19 18.95 4.85 o -9 -4 1 303.69 285.77 11.48 o -7 -4 1 170.97 171.95 7.76 o -5 -4 1 55.29 42.23 5.99 o -3 -4 1 30.11 32.24 16.53 o -1 -4 1 699.54 660.96 31.53 o 1 -4 1 396.48 379.04 27.86 o 3 -4 1 526.00 448.20 30.40 o 5 -4 1 321.12 339.64 9.85 o 7 -4 1 212.53 224.65 8.15 o 9 -4 1 859.86 937.27 20.31 o 11 -4 1 73.26 60.84 5.43 o 13 -4 1 127.51 123.77 6.96 o -14 -3 1 13.13 17.25 3.92 o -12 -3 1 163.09 154.88 8.45 o -10 -3 1 662.16 655.88 14.78 o -8 -3 1 282.04 292.42 9.70 o -6 -3 1 210.22 214.56 19.00 o -4 -3 1 1323.83 1367.63 38.92 o -2 -3 1 1270.38 1253.23 28.37 o 0 -3 1 427.67 471.00 23.82 o 2 -3 1 161.01 152.88 11.99 o 4 -3 1 741.65 794.31 29.57 o 6 -3 1 78.58 75.10 13.70 o 8 -3 1 108.45 104.53 6.36 o 10 -3 1 551.27 549.50 13.30 o 12 -3 1 51.32 41.11 4.95 o 14 -3 1 9.87 11.37 3.79 o -13 -2 1 84.54 72.76 6.35 o -11 -2 1 5.72 -0.44 5.11 o -9 -2 1 1903.70 1945.99 29.42 o -7 -2 1 806.93 876.52 40.62 o -5 -2 1 3000.95 2951.48 63.55 o -3 -2 1 2196.59 2178.76 47.21 o -1 -2 1 1445.04 1494.88 27.88 o 1 -2 1 442.77 456.21 13.90 o 3 -2 1 1432.91 1436.19 35.89 o 5 -2 1 523.12 606.68 24.49 o 7 -2 1 406.96 434.40 31.02 o 9 -2 1 1404.66 1438.46 23.50 o 11 -2 1 354.59 334.99 10.92 o 13 -2 1 543.31 525.94 15.12 o -14 -1 1 99.53 122.49 8.68 o -12 -1 1 436.90 409.97 16.55 o -10 -1 1 331.65 319.81 12.50 o -8 -1 1 35.82 29.99 13.53 o -6 -1 1 3449.66 3702.87 70.00 o -4 -1 1 1828.78 1891.05 38.81 o -2 -1 1 4926.25 4679.09 88.63 o 0 -1 1 5180.13 4642.97 58.52 o 2 -1 1 11702.75 11194.07 177.79 o 4 -1 1 540.88 544.58 16.31 o 6 -1 1 5752.05 6473.14 118.67 o 8 -1 1 1486.05 1545.93 46.98 o 10 -1 1 707.32 687.32 17.54 o 12 -1 1 7.04 5.90 6.02 o 14 -1 1 36.58 38.31 8.50 o -15 0 1 47.62 37.67 6.01 o -13 0 1 275.54 230.05 17.18 o -11 0 1 253.87 264.51 13.40 o -9 0 1 131.98 142.74 25.63 o -7 0 1 1574.57 1696.14 42.14 o -5 0 1 1406.12 1394.11 33.65 o -3 0 1 2619.27 2639.24 59.93 o -1 0 1 251.28 296.40 12.04 o 1 0 1 2496.53 2398.95 36.87 o 3 0 1 68646.92 68762.84 955.11 o 5 0 1 334.99 309.89 17.66 o 7 0 1 5806.18 5527.14 107.84 o 9 0 1 27.53 30.81 21.51 o 11 0 1 117.20 121.38 14.11 o 13 0 1 310.40 259.04 11.97 o 15 0 1 266.83 265.91 16.30 o -14 1 1 99.25 98.11 8.21 o -12 1 1 434.24 403.44 22.46 o -10 1 1 331.48 291.66 18.31 o -8 1 1 35.73 26.70 17.62 o -6 1 1 3455.25 3685.30 140.77 o -4 1 1 1814.41 1868.57 61.79 o -2 1 1 4933.92 4653.82 106.88 o 0 1 1 5211.07 4920.04 210.42 o 2 1 1 11735.52 10827.83 192.88 o 4 1 1 530.42 496.08 31.96 o 6 1 1 5742.80 6213.09 146.76 o 8 1 1 1501.42 1505.11 57.38 o 10 1 1 707.70 748.84 27.54 o 12 1 1 6.95 0.57 7.75 o 14 1 1 36.48 41.22 6.64 o -13 2 1 89.65 60.22 13.46 o -11 2 1 5.62 10.96 10.69 o -9 2 1 1907.37 1877.32 77.94 o -7 2 1 807.17 921.39 119.14 o -5 2 1 3002.45 3056.61 85.47 o -3 2 1 2171.89 2316.57 68.85 o -1 2 1 1447.86 1678.63 93.06 o 1 2 1 442.35 391.38 52.59 o 3 2 1 1431.58 1424.83 52.27 o 5 2 1 522.70 592.32 41.41 o 7 2 1 407.75 433.75 38.67 o 9 2 1 1409.86 1336.80 63.06 o 11 2 1 354.32 366.93 29.76 o 13 2 1 549.84 519.76 23.83 o -14 3 1 12.08 10.13 5.75 o -12 3 1 164.73 191.30 20.55 o -10 3 1 659.14 673.71 41.09 o -6 3 1 209.68 113.19 41.21 o -4 3 1 1341.88 1225.78 91.69 o -2 3 1 1269.25 1208.33 108.72 o 0 3 1 420.76 399.37 49.03 o 2 3 1 159.86 168.32 45.27 o 4 3 1 744.21 830.38 84.03 o 6 3 1 79.78 42.52 25.37 o 10 3 1 549.67 578.07 38.97 o 12 3 1 52.92 65.89 15.59 o 14 3 1 9.83 9.70 4.74 o -13 4 1 85.98 68.72 9.92 o -11 4 1 20.90 13.46 13.46 o -5 4 1 55.79 65.04 36.93 o -3 4 1 29.36 43.45 32.04 o -1 4 1 710.15 761.84 84.63 o 1 4 1 401.46 333.72 53.13 o 3 4 1 525.33 384.04 46.16 o 5 4 1 322.27 254.28 47.45 o 9 4 1 859.80 909.64 51.72 o 11 4 1 73.71 66.61 13.46 o 13 4 1 128.46 138.16 12.04 o -10 5 1 257.48 294.74 23.38 o 10 5 1 304.22 320.24 24.09 o -9 6 1 120.07 114.78 13.46 o 9 6 1 209.72 255.06 17.71 o -5 -7 2 277.63 288.06 8.34 o -3 -7 2 99.46 115.83 5.60 o -1 -7 2 17.28 20.85 3.97 o 1 -7 2 305.26 328.43 9.56 o 3 -7 2 40.14 37.86 3.95 o 5 -7 2 78.04 98.49 5.12 o -8 -6 2 254.57 274.85 19.48 o -6 -6 2 282.81 292.45 7.79 o -4 -6 2 49.81 51.32 5.00 o -2 -6 2 41.04 45.78 4.89 o 0 -6 2 378.09 384.67 10.13 o 2 -6 2 414.69 436.82 10.42 o 4 -6 2 420.32 432.91 10.15 o 6 -6 2 300.54 280.36 7.68 o 8 -6 2 164.33 181.33 6.59 o -11 -5 2 60.29 58.97 4.56 o -9 -5 2 54.77 47.49 5.24 o -7 -5 2 838.18 839.41 15.65 o -5 -5 2 520.62 509.96 11.94 o -3 -5 2 268.10 222.89 8.20 o -1 -5 2 192.32 171.64 9.28 o 1 -5 2 1440.68 1295.73 18.75 o 3 -5 2 256.26 242.95 7.85 o 5 -5 2 323.96 303.38 9.06 o 7 -5 2 363.33 368.91 9.38 o 9 -5 2 98.05 93.61 5.81 o 11 -5 2 13.04 11.23 3.36 o -12 -4 2 251.93 261.55 9.02 o -10 -4 2 94.63 79.86 6.93 o -8 -4 2 502.38 494.11 12.58 o -6 -4 2 287.84 297.43 8.89 o -4 -4 2 1015.18 831.55 37.20 o -2 -4 2 1133.10 972.67 40.11 o 0 -4 2 294.54 287.08 21.62 o 2 -4 2 308.10 287.30 25.05 o 4 -4 2 270.33 237.93 24.24 o 6 -4 2 1744.91 1769.40 23.14 o 8 -4 2 367.71 349.45 10.25 o 10 -4 2 202.16 189.09 9.13 o 12 -4 2 249.11 241.09 8.32 o -13 -3 2 352.21 364.53 10.40 o -11 -3 2 266.37 290.09 10.19 o -9 -3 2 34.59 34.48 5.22 o -7 -3 2 549.75 508.00 42.73 o -5 -3 2 503.69 469.80 25.88 o -3 -3 2 1116.08 1218.52 35.06 o -1 -3 2 6887.41 6691.07 124.60 o 1 -3 2 4248.02 4237.76 85.14 o 3 -3 2 2449.63 2645.73 59.64 o 5 -3 2 1208.44 1263.62 39.32 o 7 -3 2 716.53 707.11 43.19 o 9 -3 2 1684.13 1635.28 25.26 o 11 -3 2 42.95 35.91 5.09 o 13 -3 2 31.74 41.30 5.23 o -14 -2 2 166.19 181.91 9.57 o -12 -2 2 697.09 731.55 15.35 o -10 -2 2 1651.45 1684.60 26.76 o -8 -2 2 43.98 42.86 16.53 o -6 -2 2 2856.71 2869.19 64.45 o -4 -2 2 2521.90 2662.34 52.57 o -2 -2 2 19786.16 19024.95 275.33 o 0 -2 2 11147.83 10689.33 158.94 o 2 -2 2 4137.47 4089.86 68.99 o 4 -2 2 1681.85 1685.25 40.61 o 6 -2 2 803.53 906.16 31.11 o 8 -2 2 516.23 480.22 35.21 o 10 -2 2 296.27 256.42 10.56 o 12 -2 2 11.57 11.47 5.53 o 14 -2 2 191.50 184.64 11.26 o -15 -1 2 214.88 208.33 13.03 o -13 -1 2 98.85 94.19 8.69 o -11 -1 2 1624.36 1659.03 32.15 o -9 -1 2 598.75 528.03 37.66 o -7 -1 2 251.56 308.09 22.62 o -5 -1 2 294.46 355.23 29.23 o -3 -1 2 12791.21 13411.68 461.47 o -1 -1 2 6298.34 5845.19 63.89 o 1 -1 2 24671.19 22940.16 321.81 o 3 -1 2 1813.78 1743.56 32.43 o 5 -1 2 134.71 112.15 11.95 o 7 -1 2 487.89 534.16 29.55 o 9 -1 2 2275.17 2151.37 77.12 o 11 -1 2 663.00 637.59 20.29 o 13 -1 2 287.50 329.43 14.97 o 15 -1 2 46.92 32.63 12.04 o -14 0 2 285.37 266.50 11.18 o -12 0 2 150.75 149.88 10.58 o -10 0 2 435.79 410.40 16.04 o -8 0 2 2226.25 2199.97 62.89 o -6 0 2 11055.15 12086.21 209.69 o -4 0 2 7514.16 7584.43 133.52 o -2 0 2 15088.95 15620.02 259.82 o 0 0 2 987.99 907.80 17.03 o 2 0 2 12855.53 12256.01 236.39 o 4 0 2 2898.04 2753.80 66.23 o 6 0 2 1614.48 1840.43 45.92 o 8 0 2 345.69 329.03 28.81 o 10 0 2 3986.48 4252.55 75.61 o 12 0 2 1143.47 1151.14 27.90 o 14 0 2 5.60 7.72 5.29 o -15 1 2 214.40 161.94 10.19 o -13 1 2 99.89 102.84 9.25 o -11 1 2 1617.96 1667.52 40.71 o -9 1 2 589.98 610.06 50.04 o -7 1 2 251.55 278.93 31.28 o -5 1 2 288.75 359.35 45.44 o -3 1 2 12826.86 13772.55 396.52 o -1 1 2 6231.43 5695.07 213.26 o 1 1 2 24708.79 23036.51 382.55 o 3 1 2 1820.08 1593.12 83.20 o 5 1 2 132.58 87.75 20.05 o 7 1 2 478.79 514.58 34.06 o 9 1 2 2273.10 2115.11 159.77 o 11 1 2 660.99 682.33 26.50 o 13 1 2 288.26 309.06 14.46 o 15 1 2 48.87 41.28 12.40 o -14 2 2 166.11 175.89 12.93 o -12 2 2 687.23 702.85 31.17 o -10 2 2 1657.87 1637.97 75.81 o -8 2 2 44.56 29.76 23.73 o -6 2 2 2874.43 3135.49 112.86 o -4 2 2 2524.51 2691.09 77.20 o -2 2 2 19771.99 19510.04 463.78 o 0 2 2 11097.68 10893.19 241.61 o 2 2 2 4153.84 4238.73 108.00 o 4 2 2 1687.00 1584.64 56.15 o 6 2 2 807.03 883.16 75.87 o 8 2 2 521.65 479.61 73.84 o 10 2 2 300.77 257.89 25.51 o 12 2 2 12.17 13.46 12.75 o 14 2 2 197.12 184.24 12.21 o -13 3 2 354.38 333.70 24.09 o -11 3 2 268.10 254.35 25.51 o -9 3 2 33.81 14.33 11.26 o -7 3 2 543.25 499.40 55.11 o -5 3 2 502.51 418.15 37.78 o -3 3 2 1118.24 1070.10 67.69 o -1 3 2 6903.73 6875.81 191.34 o 1 3 2 4237.71 4337.04 235.77 o 3 3 2 2418.98 2586.65 99.91 o 5 3 2 1208.31 1156.91 76.60 o 7 3 2 709.14 574.94 69.02 o 9 3 2 1684.80 1597.53 72.27 o 11 3 2 43.58 33.30 15.59 o 13 3 2 30.72 29.91 7.97 o -12 4 2 250.81 219.36 14.27 o -10 4 2 95.31 85.73 18.42 o -8 4 2 506.04 500.84 45.34 o -6 4 2 290.99 286.23 33.30 o -4 4 2 1030.07 756.39 106.71 o -2 4 2 1132.30 905.16 155.01 o 0 4 2 290.88 267.92 79.71 o 2 4 2 307.16 198.28 38.06 o 4 4 2 271.64 221.09 54.10 o 10 4 2 203.96 219.64 25.51 o 12 4 2 249.61 255.06 19.84 o -11 5 2 60.08 62.35 11.34 o -9 5 2 54.84 59.51 17.71 o 9 5 2 94.76 95.65 18.42 o 11 5 2 12.67 5.67 8.50 o -8 6 2 257.10 247.98 22.67 o 8 6 2 164.29 199.09 18.42 o -4 -7 3 52.66 61.81 5.72 o -2 -7 3 98.50 107.42 8.32 o 0 -7 3 48.06 52.06 4.57 o 2 -7 3 67.64 72.70 4.62 o 4 -7 3 644.93 682.99 14.22 o -9 -6 3 4.80 3.28 2.91 o -7 -6 3 49.13 55.37 4.51 o -5 -6 3 131.42 130.72 7.63 o -3 -6 3 9.05 2.30 3.74 o -1 -6 3 267.75 250.72 7.67 o 1 -6 3 184.65 165.96 6.76 o 3 -6 3 853.91 859.18 14.02 o 5 -6 3 533.11 589.85 11.13 o 7 -6 3 77.83 79.00 4.69 o 9 -6 3 111.07 102.71 7.98 o -10 -5 3 23.34 20.60 4.66 o -8 -5 3 711.55 709.04 14.09 o -6 -5 3 472.36 461.57 11.60 o -4 -5 3 344.77 323.36 9.00 o -2 -5 3 157.10 136.11 6.80 o 0 -5 3 1381.17 1371.96 18.59 o 2 -5 3 747.68 747.33 13.09 o 4 -5 3 43.44 50.45 4.80 o 6 -5 3 23.80 30.51 4.34 o 8 -5 3 15.44 17.01 4.19 o 10 -5 3 24.45 22.61 4.34 o -13 -4 3 170.12 176.59 6.21 o -11 -4 3 102.36 108.36 6.88 o -9 -4 3 89.45 78.12 6.21 o -7 -4 3 213.18 218.85 9.10 o -5 -4 3 645.00 543.45 19.16 o -3 -4 3 1074.77 998.71 53.16 o -1 -4 3 843.05 856.86 34.82 o 1 -4 3 1537.06 1415.70 50.57 o 3 -4 3 1083.41 1062.79 43.91 o 5 -4 3 255.61 252.95 7.50 o 7 -4 3 665.92 661.03 16.13 o 9 -4 3 784.13 842.55 17.31 o 11 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