#------------------------------------------------------------------------------ #$Date: 2020-06-06 01:23:54 +0300 (Sat, 06 Jun 2020) $ #$Revision: 252947 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/21/2022138.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_2022138 _cell_angle_alpha 90.000 _cell_angle_beta 101.575 _cell_angle_gamma 90.000 _cell_length_a 8.4675 _cell_length_b 14.9142 _cell_length_c 6.8814 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7829 _cod_data_source_file wp30049sup7.hkl _cod_data_source_block 9 _shelx_title ' 9_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 311.67 _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 23770.12 28346.40 129.02 o 4 0 0 12590.17 12370.56 1401.36 o 6 0 0 12409.46 14809.90 1191.04 o 8 0 0 6083.90 6928.86 64.96 o 10 0 0 1391.13 1309.11 99.81 o 3 1 0 443.36 532.65 13.35 o 5 1 0 51.13 58.75 7.55 o 7 1 0 793.25 904.42 59.35 o 9 1 0 10.25 16.11 5.53 o 2 2 0 11292.32 11366.75 662.77 o 4 2 0 1985.40 1542.76 41.88 o 6 2 0 3061.15 3653.53 277.54 o 8 2 0 1829.36 1986.84 99.22 o 10 2 0 265.93 246.52 42.82 o 1 3 0 8570.68 6325.34 192.67 o 3 3 0 305.78 203.95 20.52 o 5 3 0 1116.90 1189.41 87.28 o 7 3 0 1675.00 1623.55 159.87 o 9 3 0 446.91 423.79 28.69 o 0 4 0 1599.99 1171.88 94.07 o 2 4 0 140.01 129.71 6.18 o 4 4 0 27.81 25.76 5.14 o 6 4 0 165.62 158.22 10.59 o 8 4 0 32.15 19.86 6.13 o 10 4 0 6.78 4.41 6.79 o 1 5 0 17823.18 14499.68 309.48 o 3 5 0 5718.03 5240.60 122.23 o 5 5 0 6355.94 5973.68 170.64 o 7 5 0 2359.01 2675.44 236.01 o 9 5 0 1370.40 1186.81 43.33 o 0 6 0 29.76 29.58 6.67 o 2 6 0 2940.20 2391.04 25.40 o 4 6 0 787.76 773.86 69.49 o 6 6 0 448.33 466.15 25.11 o 8 6 0 255.80 280.03 24.35 o 10 6 0 41.79 35.65 6.81 o 1 7 0 7442.99 5294.97 690.19 o 3 7 0 4999.01 4581.23 181.37 o 5 7 0 1633.56 1994.90 27.01 o 7 7 0 2308.64 2434.31 129.18 o 9 7 0 493.57 460.65 64.89 o 0 8 0 1732.64 1444.21 54.23 o 2 8 0 1260.67 958.50 47.80 o 4 8 0 1764.86 1721.52 187.36 o 6 8 0 533.59 653.92 72.69 o 8 8 0 194.75 196.88 9.50 o 1 9 0 111.55 95.68 5.71 o 3 9 0 1979.44 1980.37 329.59 o 5 9 0 574.83 515.70 31.36 o 7 9 0 16.87 26.03 5.99 o 9 9 0 39.93 30.92 9.17 o 0 10 0 4252.70 4639.76 103.08 o 2 10 0 1531.87 1385.97 65.93 o 4 10 0 588.75 628.30 79.40 o 6 10 0 961.88 809.90 30.86 o 8 10 0 536.44 537.03 32.29 o 1 11 0 2889.94 2672.85 140.83 o 3 11 0 4792.84 3633.90 82.76 o 5 11 0 1819.80 1413.00 104.08 o 7 11 0 897.98 741.57 84.84 o 0 12 0 1706.28 1498.00 178.43 o 2 12 0 1146.02 1059.19 23.07 o 4 12 0 48.29 39.10 7.47 o 6 12 0 573.43 493.02 19.95 o 8 12 0 469.10 516.61 51.34 o 1 13 0 1458.54 1502.30 78.32 o 3 13 0 342.19 283.11 27.22 o 5 13 0 659.22 584.90 55.48 o 7 13 0 310.05 259.34 40.02 o 0 14 0 28.46 26.98 7.46 o 2 14 0 98.81 91.23 6.86 o 4 14 0 35.40 28.64 5.09 o 6 14 0 6.55 3.03 6.27 o 1 15 0 405.97 361.10 62.86 o 3 15 0 155.75 158.27 15.15 o 5 15 0 90.68 81.30 6.79 o 0 16 0 1365.28 1211.14 44.28 o 2 16 0 1164.31 1522.72 129.96 o 4 16 0 903.18 844.06 41.19 o 1 17 0 105.66 120.29 12.31 o 3 17 0 120.84 165.55 22.24 o 0 18 0 523.69 874.49 76.05 o 2 18 0 410.64 532.06 63.67 o -9 1 1 401.00 442.30 21.10 o -7 1 1 82.57 91.29 7.80 o -5 1 1 3418.18 3547.85 217.34 o -3 1 1 6512.62 7086.19 307.02 o -1 1 1 262.43 356.50 12.30 o 1 1 1 74.14 66.02 7.73 o 3 1 1 6182.18 6573.26 762.01 o 5 1 1 3010.11 3230.37 208.65 o 7 1 1 73.66 68.90 5.25 o 9 1 1 313.82 267.37 21.36 o -10 2 1 867.46 852.07 52.45 o -8 2 1 1313.89 1510.39 125.00 o -6 2 1 2458.17 2546.41 95.68 o -4 2 1 13647.31 14063.60 308.09 o -2 2 1 21503.94 21239.36 1289.78 o 0 2 1 403.95 488.19 27.93 o 2 2 1 18584.62 18176.18 1212.40 o 4 2 1 9142.57 9075.86 433.21 o 6 2 1 2481.27 2365.36 244.30 o 8 2 1 760.40 861.03 52.94 o 10 2 1 577.32 465.19 43.87 o -9 3 1 375.02 404.96 25.67 o -7 3 1 1987.93 2391.41 40.87 o -5 3 1 1604.30 1460.44 50.94 o -3 3 1 11003.63 10969.36 802.32 o -1 3 1 3731.09 3346.56 214.00 o 1 3 1 6171.55 4788.19 44.23 o 3 3 1 7229.01 6063.52 156.38 o 5 3 1 1301.30 1356.80 105.74 o 7 3 1 1625.16 1479.25 34.89 o 9 3 1 223.30 270.59 34.01 o -10 4 1 1376.75 1615.85 109.94 o -8 4 1 1378.43 1437.22 51.11 o -6 4 1 4479.99 5185.46 220.10 o -4 4 1 13263.91 15653.11 390.94 o -2 4 1 11350.34 11258.51 367.49 o 0 4 1 18943.71 16460.67 381.66 o 2 4 1 9116.38 7507.73 343.03 o 4 4 1 12241.60 11715.66 395.14 o 6 4 1 3034.95 3015.90 242.42 o 8 4 1 1181.72 1324.52 131.06 o 10 4 1 912.61 792.50 54.92 o -9 5 1 3.68 4.59 7.22 o -7 5 1 54.09 59.41 6.68 o -5 5 1 4.43 18.05 6.72 o -3 5 1 586.89 598.94 34.01 o -1 5 1 15.65 13.68 4.48 o 1 5 1 72.47 71.99 5.46 o 3 5 1 296.85 339.53 15.85 o 5 5 1 4.85 2.35 5.96 o 7 5 1 54.19 47.80 5.42 o 9 5 1 1.31 3.46 6.16 o -10 6 1 115.22 122.13 10.42 o -8 6 1 282.73 245.93 7.72 o -6 6 1 706.99 906.92 18.63 o -4 6 1 1151.32 961.14 95.19 o -2 6 1 1851.77 1777.56 26.56 o 0 6 1 744.68 634.16 39.61 o 2 6 1 1841.20 1353.58 131.53 o 4 6 1 1006.59 651.91 76.78 o 6 6 1 599.78 629.60 32.46 o 8 6 1 239.49 230.83 12.24 o -9 7 1 1024.64 901.92 49.16 o -7 7 1 2920.97 3370.18 133.08 o -5 7 1 3898.68 4298.61 134.99 o -3 7 1 6461.97 6394.13 136.80 o -1 7 1 9953.45 9403.51 507.10 o 1 7 1 10418.09 9570.39 692.40 o 3 7 1 5411.44 5119.71 271.32 o 5 7 1 2950.40 3677.95 153.97 o 7 7 1 2296.22 1701.67 56.26 o 9 7 1 720.60 607.49 24.99 o -8 8 1 6.84 17.94 7.10 o -6 8 1 11.86 16.60 6.17 o -4 8 1 819.25 650.90 26.43 o -2 8 1 694.23 618.39 68.01 o 0 8 1 501.20 442.95 25.50 o 2 8 1 689.07 508.75 13.22 o 4 8 1 496.85 435.88 17.56 o 6 8 1 39.64 36.60 5.77 o 8 8 1 1.98 -0.73 6.66 o -9 9 1 1115.03 982.20 41.05 o -7 9 1 1727.87 1747.30 196.39 o -5 9 1 5687.77 4894.33 276.87 o -3 9 1 5270.00 5049.80 365.73 o -1 9 1 8864.50 6632.21 360.64 o 1 9 1 7724.05 6373.73 119.82 o 3 9 1 5110.05 3364.13 511.21 o 5 9 1 4405.31 3911.37 290.85 o 7 9 1 1239.70 1334.15 48.16 o 9 9 1 857.88 718.55 95.73 o -8 10 1 56.86 46.64 6.38 o -6 10 1 3.89 10.02 5.45 o -4 10 1 565.20 528.93 51.68 o -2 10 1 24.43 16.54 5.34 o 0 10 1 21.23 31.13 5.00 o 2 10 1 6.07 9.95 5.41 o 4 10 1 588.06 732.31 74.42 o 6 10 1 9.94 10.51 5.60 o 8 10 1 37.87 32.02 7.16 o -7 11 1 141.63 141.50 12.43 o -5 11 1 673.09 653.07 55.05 o -3 11 1 2653.66 2608.58 175.23 o -1 11 1 357.50 274.97 15.64 o 1 11 1 366.10 347.31 28.33 o 3 11 1 2140.25 2094.89 141.97 o 5 11 1 670.95 558.76 25.33 o 7 11 1 125.65 78.66 10.02 o -8 12 1 253.96 245.94 23.97 o -6 12 1 565.44 589.09 65.07 o -4 12 1 1138.23 1209.52 158.38 o -2 12 1 1113.80 906.76 19.20 o 0 12 1 1572.91 1542.02 78.61 o 2 12 1 1024.11 1035.08 15.88 o 4 12 1 1010.36 710.88 43.92 o 6 12 1 448.38 413.70 31.67 o -7 13 1 170.94 189.44 7.24 o -5 13 1 26.59 26.92 8.16 o -3 13 1 1.26 -0.31 5.15 o -1 13 1 392.70 413.22 8.67 o 1 13 1 367.83 375.95 12.04 o 3 13 1 0.19 -0.25 5.17 o 5 13 1 14.95 15.34 5.20 o 7 13 1 113.68 154.09 13.92 o -6 14 1 773.31 687.56 93.51 o -4 14 1 2101.49 1835.44 128.31 o -2 14 1 1900.56 2081.61 49.87 o 0 14 1 1768.83 1982.97 158.77 o 2 14 1 1618.29 1756.93 82.15 o 4 14 1 1913.17 1811.53 152.13 o 6 14 1 578.99 601.20 69.40 o -5 15 1 27.75 20.80 5.70 o -3 15 1 224.34 239.48 9.97 o -1 15 1 117.63 152.46 6.87 o 1 15 1 144.14 129.30 15.63 o 3 15 1 164.43 153.43 16.42 o 5 15 1 34.66 27.07 5.52 o -4 16 1 111.35 100.29 7.24 o -2 16 1 235.78 266.21 38.73 o 0 16 1 37.34 40.89 5.47 o 2 16 1 241.29 315.69 23.48 o 4 16 1 71.41 48.30 7.09 o -3 17 1 23.03 21.14 6.01 o -1 17 1 118.55 191.49 10.41 o 1 17 1 89.03 97.07 6.10 o 3 17 1 30.61 26.83 10.02 o -2 18 1 173.33 254.21 33.13 o 0 18 1 110.06 152.41 16.52 o 2 18 1 156.34 196.36 10.86 o -10 0 2 1770.21 1613.97 19.38 o -8 0 2 6580.03 6270.25 335.46 o -6 0 2 15355.15 17646.13 550.98 o -4 0 2 10636.91 9839.75 461.15 o -2 0 2 21561.08 23794.79 185.23 o 0 0 2 97136.80 115778.39 17394.01 o 2 0 2 16426.66 20879.07 63.70 o 4 0 2 9531.42 9318.97 40.56 o 6 0 2 6622.01 6015.55 322.14 o 8 0 2 4169.99 5555.59 293.96 o -9 1 2 15.96 8.54 7.81 o -7 1 2 741.93 674.02 9.56 o -5 1 2 35.34 45.29 6.59 o -3 1 2 458.02 545.78 32.58 o -1 1 2 377.72 391.48 8.64 o 1 1 2 2573.80 2726.52 212.23 o 3 1 2 37.06 28.39 6.65 o 5 1 2 6.36 8.10 5.50 o 7 1 2 551.23 594.20 32.17 o 9 1 2 9.04 6.06 6.94 o -10 2 2 307.26 266.63 11.11 o -8 2 2 2275.22 2998.41 191.97 o -6 2 2 2963.86 2869.60 158.15 o -4 2 2 2475.05 2282.65 103.19 o -2 2 2 7734.56 8562.70 84.63 o 0 2 2 11222.99 11756.26 527.61 o 2 2 2 7140.70 7195.97 280.35 o 4 2 2 1257.12 1365.49 104.73 o 6 2 2 2230.86 1808.95 68.98 o 8 2 2 1061.23 1106.65 127.31 o -9 3 2 459.84 525.44 43.42 o -7 3 2 1822.20 2033.34 83.37 o -5 3 2 1326.19 1390.17 13.21 o -3 3 2 230.47 185.19 13.93 o -1 3 2 6733.33 6652.14 147.86 o 1 3 2 6102.11 5377.00 411.39 o 3 3 2 523.70 401.45 15.34 o 5 3 2 760.43 638.73 19.87 o 7 3 2 1168.15 1162.77 134.16 o 9 3 2 324.06 265.56 32.48 o -10 4 2 10.61 10.01 7.25 o -8 4 2 30.58 36.57 6.56 o -6 4 2 260.18 235.50 12.43 o -4 4 2 30.10 24.03 6.97 o -2 4 2 140.60 136.24 7.42 o 0 4 2 576.56 668.66 9.64 o 2 4 2 136.86 113.62 12.12 o 4 4 2 46.04 33.73 5.80 o 6 4 2 38.49 23.77 6.27 o 8 4 2 27.40 28.24 6.73 o -9 5 2 1586.71 1539.50 44.99 o -7 5 2 2880.98 3583.94 176.72 o -5 5 2 6279.93 6271.58 269.76 o -3 5 2 5558.58 5478.65 420.91 o -1 5 2 14872.82 15840.65 493.06 o 1 5 2 10341.38 9235.16 567.36 o 3 5 2 5204.41 4599.58 23.94 o 5 5 2 4180.80 3372.76 183.88 o 7 5 2 1424.75 1307.92 97.56 o 9 5 2 852.11 695.58 28.15 o -10 6 2 47.97 48.80 7.52 o -8 6 2 368.16 401.82 34.76 o -6 6 2 328.27 360.84 18.85 o -4 6 2 1055.76 830.48 9.89 o -2 6 2 2094.69 2212.20 65.10 o 0 6 2 97.55 65.43 5.90 o 2 6 2 2051.57 1763.38 101.43 o 4 6 2 379.77 337.32 20.15 o 6 6 2 454.54 442.47 20.76 o 8 6 2 114.13 118.13 9.22 o -9 7 2 717.98 745.46 64.32 o -7 7 2 2505.55 2753.86 184.89 o -5 7 2 1636.68 1996.57 15.36 o -3 7 2 5024.50 4079.83 125.97 o -1 7 2 5647.08 6094.63 249.57 o 1 7 2 6232.10 5633.59 482.57 o 3 7 2 2968.40 2221.67 102.34 o 5 7 2 1262.94 956.42 23.84 o 7 7 2 1474.52 1245.32 96.73 o 9 7 2 260.36 238.70 13.70 o -8 8 2 182.73 191.94 16.08 o -6 8 2 614.32 605.16 10.59 o -4 8 2 1471.92 1740.75 40.71 o -2 8 2 1357.59 1615.92 83.21 o 0 8 2 1557.34 1099.76 184.19 o 2 8 2 918.85 870.86 50.62 o 4 8 2 1531.34 1692.55 128.18 o 6 8 2 379.20 307.18 10.34 o 8 8 2 165.26 187.65 17.26 o -9 9 2 70.39 62.12 8.18 o -7 9 2 19.49 28.42 5.82 o -5 9 2 504.91 585.38 17.83 o -3 9 2 2064.92 2566.11 25.29 o -1 9 2 111.34 126.16 9.43 o 1 9 2 57.89 55.95 8.01 o 3 9 2 1336.18 1306.07 154.78 o 5 9 2 435.43 344.31 19.17 o 7 9 2 8.02 4.49 6.15 o -8 10 2 602.12 524.75 57.19 o -6 10 2 1085.59 1296.96 87.89 o -4 10 2 549.11 688.64 17.18 o -2 10 2 1479.94 1607.80 100.48 o 0 10 2 3226.87 3177.77 294.58 o 2 10 2 1299.41 1291.03 89.32 o 4 10 2 518.45 619.07 19.28 o 6 10 2 604.38 473.60 26.93 o 8 10 2 371.04 388.02 12.33 o -7 11 2 966.90 874.65 107.59 o -5 11 2 1856.49 2098.39 148.60 o -3 11 2 4715.19 5708.64 273.10 o -1 11 2 2438.52 1747.74 83.11 o 1 11 2 2564.03 1443.12 106.01 o 3 11 2 3132.75 3062.01 443.31 o 5 11 2 1350.73 1502.39 179.25 o 7 11 2 588.41 561.27 57.15 o -8 12 2 592.48 475.71 45.31 o -6 12 2 573.94 644.98 37.48 o -4 12 2 101.64 129.04 7.60 o -2 12 2 840.39 772.46 35.97 o 0 12 2 1509.24 1282.38 170.75 o 2 12 2 973.98 654.54 31.53 o 4 12 2 13.10 7.37 6.20 o 6 12 2 407.07 359.40 11.99 o -7 13 2 367.49 440.82 36.16 o -5 13 2 736.44 821.93 22.67 o -3 13 2 258.12 293.79 14.73 o -1 13 2 1414.50 1532.68 54.50 o 1 13 2 1091.19 924.35 44.48 o 3 13 2 359.47 409.57 34.76 o 5 13 2 419.27 499.54 28.53 o -6 14 2 1.71 18.95 7.55 o -4 14 2 57.19 45.45 7.59 o -2 14 2 73.08 37.24 8.27 o 0 14 2 21.65 14.27 5.36 o 2 14 2 90.12 81.35 6.74 o 4 14 2 18.60 23.41 6.33 o 6 14 2 10.18 13.31 8.20 o -5 15 2 90.23 103.30 8.27 o -3 15 2 163.82 142.57 12.87 o -1 15 2 315.60 346.18 20.99 o 1 15 2 391.01 452.44 37.43 o 3 15 2 125.03 126.10 9.03 o 5 15 2 77.45 61.99 10.41 o -4 16 2 924.45 1028.83 44.67 o -2 16 2 1041.89 1200.69 175.89 o 0 16 2 1178.51 1612.89 67.37 o 2 16 2 940.31 1206.44 72.41 o 4 16 2 634.19 848.51 94.24 o -3 17 2 126.64 189.89 12.74 o -1 17 2 90.92 87.48 7.61 o 1 17 2 92.34 103.27 7.48 o 3 17 2 77.90 68.62 10.94 o -2 18 2 417.61 693.08 27.89 o 0 18 2 441.51 620.39 46.16 o 2 18 2 311.43 349.99 47.55 o -9 1 3 392.29 397.84 20.76 o -7 1 3 88.43 98.67 6.64 o -5 1 3 2647.42 2446.13 94.28 o -3 1 3 5187.35 4913.94 110.03 o -1 1 3 777.37 860.93 12.27 o 1 1 3 178.01 163.62 7.84 o 3 1 3 3975.28 4745.87 144.76 o 5 1 3 1776.95 2243.39 67.44 o 7 1 3 68.28 82.96 9.22 o 9 1 3 177.53 149.85 15.57 o -10 2 3 984.97 1068.67 28.43 o -8 2 3 1541.14 1680.30 79.67 o -6 2 3 1912.24 2163.30 63.11 o -4 2 3 10342.77 11639.18 456.85 o -2 2 3 11482.83 13026.58 128.19 o 0 2 3 1681.94 1742.15 60.95 o 2 2 3 7415.46 8661.17 150.59 o 4 2 3 4460.86 5354.68 68.10 o 6 2 3 1662.59 2200.88 95.62 o 8 2 3 288.74 283.35 32.53 o -9 3 3 472.64 597.88 25.39 o -7 3 3 1729.64 1772.77 144.00 o -5 3 3 1559.07 1595.43 88.60 o -3 3 3 6674.84 7428.34 237.42 o -1 3 3 2226.01 2115.69 193.22 o 1 3 3 4478.21 4464.98 99.41 o 3 3 3 2648.82 2690.86 218.53 o 5 3 3 900.10 1049.70 58.17 o 7 3 3 855.33 868.16 75.24 o 9 3 3 113.75 110.30 12.52 o -10 4 3 1508.07 1385.01 61.92 o -8 4 3 1237.14 1463.27 19.22 o -6 4 3 4453.72 4963.18 294.50 o -4 4 3 9410.63 8927.89 718.59 o -2 4 3 8893.64 9504.02 284.77 o 0 4 3 8623.33 8729.39 621.31 o 2 4 3 5633.20 5924.44 229.87 o 4 4 3 7105.03 8079.26 296.88 o 6 4 3 1575.73 1242.14 110.42 o 8 4 3 767.06 969.69 77.95 o -9 5 3 12.12 16.69 6.38 o -7 5 3 31.55 29.93 6.35 o -5 5 3 8.10 17.56 7.77 o -3 5 3 433.88 480.60 22.25 o -1 5 3 3.93 11.37 5.99 o 1 5 3 105.29 131.84 11.11 o 3 5 3 79.89 73.95 6.83 o 5 5 3 22.21 30.04 6.71 o 7 5 3 35.58 21.15 10.06 o -10 6 3 107.28 124.15 8.98 o -8 6 3 263.21 310.03 35.73 o -6 6 3 596.75 715.96 11.75 o -4 6 3 1176.28 1010.61 23.54 o -2 6 3 1223.76 1244.76 45.64 o 0 6 3 628.98 569.53 67.22 o 2 6 3 1424.17 1491.62 113.66 o 4 6 3 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