#------------------------------------------------------------------------------ #$Date: 2022-05-20 04:39:52 +0300 (Fri, 20 May 2022) $ #$Revision: 275569 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/26/2022613.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_2022613 _cell_angle_alpha 90.000 _cell_angle_beta 100.310 _cell_angle_gamma 90.000 _cell_length_a 8.4347 _cell_length_b 15.5581 _cell_length_c 14.9879 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file jx30702150013sup3.hkl _cod_data_source_block 2150013 _shelx_title ' nth in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 656.29 622.53 27.38 o 5 0 0 5207.95 5292.46 191.23 o 6 0 0 2042.78 2317.08 86.35 o 7 0 0 4943.46 4678.36 197.39 o 8 0 0 301.87 314.69 25.55 o 9 0 0 450.30 444.15 37.50 o 10 0 0 290.13 266.08 25.50 o 2 1 0 2970.89 2749.04 80.49 o 4 1 0 10215.04 11143.55 566.56 o 5 1 0 2376.17 2324.68 60.64 o 6 1 0 5385.20 5423.15 138.89 o 7 1 0 1426.04 1454.90 44.95 o 8 1 0 879.82 914.47 27.94 o 9 1 0 2947.56 2692.76 135.67 o 10 1 0 351.48 331.20 18.66 o 1 2 0 16.20 17.89 1.37 o 2 2 0 3434.00 3342.95 120.07 o 5 2 0 1633.84 1543.96 41.36 o 6 2 0 4790.36 4586.26 149.88 o 7 2 0 381.52 353.43 12.71 o 8 2 0 1098.24 1065.89 43.60 o 9 2 0 970.25 943.57 40.40 o 10 2 0 830.62 849.95 33.62 o 1 3 0 68.29 67.03 3.19 o 3 3 0 9305.22 11186.12 804.83 o 4 3 0 705.40 785.44 21.75 o 5 3 0 4356.94 4390.06 112.48 o 6 3 0 1342.09 1441.76 41.86 o 7 3 0 3633.59 3465.40 114.23 o 8 3 0 1765.53 1692.11 59.76 o 9 3 0 153.04 139.59 9.66 o 10 3 0 247.45 275.61 19.21 o 0 4 0 2362.45 2467.81 72.19 o 3 4 0 34.25 97.85 4.51 o 4 4 0 549.77 511.24 14.83 o 5 4 0 469.98 458.68 13.82 o 6 4 0 2286.45 2027.25 57.45 o 7 4 0 65.02 90.00 7.74 o 8 4 0 655.28 625.42 39.24 o 9 4 0 1531.24 1642.54 73.48 o 10 4 0 319.84 334.88 16.20 o 1 5 0 7781.43 8295.54 593.50 o 2 5 0 3167.02 3329.31 98.05 o 3 5 0 228.13 219.95 7.14 o 4 5 0 4128.73 4376.38 128.45 o 5 5 0 267.17 269.99 9.49 o 6 5 0 138.07 156.86 9.41 o 7 5 0 464.73 512.02 22.40 o 8 5 0 775.00 785.87 38.87 o 9 5 0 6.86 8.24 4.09 o 10 5 0 259.48 270.32 14.38 o 0 6 0 3624.71 3687.98 118.27 o 1 6 0 3770.59 4090.95 111.47 o 3 6 0 220.71 321.69 10.90 o 4 6 0 1087.21 1242.70 33.19 o 5 6 0 225.96 224.00 7.51 o 6 6 0 56.31 53.75 3.86 o 7 6 0 10.59 19.11 3.89 o 8 6 0 40.71 46.43 5.45 o 9 6 0 79.64 55.89 7.58 o 1 7 0 5116.89 4749.97 120.82 o 2 7 0 261.07 309.07 9.98 o 3 7 0 2208.91 2162.72 60.97 o 4 7 0 1050.34 1095.37 32.41 o 5 7 0 197.66 176.77 6.36 o 6 7 0 723.04 745.30 24.86 o 7 7 0 1504.62 1437.63 47.60 o 8 7 0 498.14 521.62 24.46 o 9 7 0 76.04 66.25 8.01 o 0 8 0 8280.03 8188.12 338.68 o 1 8 0 62.58 89.50 3.86 o 3 8 0 57.23 72.80 4.23 o 4 8 0 3244.05 3360.57 93.26 o 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3183.32 89.47 o 3 12 0 450.87 449.25 18.94 o 4 12 0 3116.32 3062.87 93.87 o 5 12 0 1068.29 1036.46 34.89 o 6 12 0 1890.08 1872.00 63.92 o 7 12 0 286.24 299.44 13.53 o 8 12 0 1143.56 1264.64 83.36 o 1 13 0 918.17 952.93 26.00 o 2 13 0 295.01 303.54 15.86 o 3 13 0 1571.44 1520.50 53.41 o 4 13 0 558.30 576.61 21.41 o 5 13 0 215.76 202.74 13.02 o 6 13 0 905.61 843.34 34.54 o 7 13 0 553.01 520.76 21.53 o 0 14 0 741.75 855.92 41.64 o 1 14 0 315.38 314.26 11.99 o 2 14 0 269.63 288.15 13.08 o 3 14 0 50.83 51.72 5.37 o 4 14 0 1.06 0.25 2.65 o 5 14 0 823.16 756.95 31.91 o 6 14 0 320.80 236.04 12.72 o 7 14 0 125.55 89.17 9.12 o 1 15 0 3248.08 3468.80 104.95 o 2 15 0 25.14 26.97 5.51 o 3 15 0 1677.31 1707.86 66.85 o 4 15 0 220.09 201.08 16.91 o 5 15 0 324.94 294.83 16.14 o 6 15 0 138.89 126.53 9.15 o 0 16 0 335.85 353.40 21.96 o 1 16 0 176.50 190.83 10.23 o 2 16 0 5.84 -0.80 3.57 o 3 16 0 319.42 362.87 20.27 o 4 16 0 53.73 41.95 12.42 o 5 16 0 460.41 424.30 22.55 o 1 17 0 1341.12 1360.76 50.22 o 2 17 0 117.54 116.97 10.51 o 3 17 0 511.08 524.02 23.53 o 4 17 0 67.99 38.51 9.44 o 5 17 0 485.85 480.59 35.41 o 0 18 0 2079.26 2099.47 93.93 o 1 18 0 68.15 66.23 6.91 o 2 18 0 1039.72 1105.61 48.02 o 3 18 0 4.92 -3.48 6.60 o 4 18 0 504.18 488.18 38.12 o 1 19 0 1586.59 1312.96 59.59 o 2 19 0 103.50 126.99 15.50 o -10 1 1 8.55 0.98 4.29 o -9 1 1 6.40 4.93 2.99 o -8 1 1 1068.60 1143.43 40.35 o -7 1 1 2271.09 2251.49 60.28 o -6 1 1 1303.96 1352.23 36.97 o -5 1 1 1698.23 1725.96 45.97 o -4 1 1 369.90 323.07 10.14 o -3 1 1 262.87 345.10 10.99 o -2 1 1 848.83 892.67 27.17 o -1 1 1 850.47 875.75 24.26 o 2 1 1 1337.49 1317.94 40.00 o 3 1 1 779.64 907.11 29.81 o 4 1 1 3780.21 3663.86 131.30 o 5 1 1 8.47 15.83 2.94 o 6 1 1 795.07 796.23 24.92 o 7 1 1 694.55 726.20 24.80 o 8 1 1 175.85 160.66 7.28 o 9 1 1 17.18 18.81 4.39 o 10 1 1 81.98 67.43 9.65 o -10 2 1 337.81 283.93 17.91 o -9 2 1 740.26 685.24 31.75 o -8 2 1 1091.44 1046.08 34.84 o -7 2 1 6069.43 6141.20 167.88 o -6 2 1 1794.08 1627.60 46.92 o -5 2 1 5503.29 5150.81 131.91 o -4 2 1 39.73 77.75 4.24 o -2 2 1 1461.05 1591.80 47.21 o -1 2 1 4041.15 4501.92 299.74 o 0 2 1 1984.52 2159.34 58.46 o 2 2 1 3473.26 3754.33 120.18 o 3 2 1 84.29 67.92 4.84 o 4 2 1 29.35 16.65 2.10 o 5 2 1 2223.17 2338.73 64.47 o 6 2 1 1840.04 2015.42 57.47 o 7 2 1 1144.80 1209.62 52.62 o 8 2 1 170.81 144.18 8.24 o 9 2 1 881.91 894.83 29.52 o 10 2 1 1091.15 1146.65 49.85 o -10 3 1 373.85 356.14 18.34 o -9 3 1 1121.72 1108.72 60.84 o -8 3 1 3523.05 3372.28 139.78 o -7 3 1 747.12 756.53 22.50 o -6 3 1 8112.01 7724.99 196.58 o -5 3 1 107.94 138.24 5.85 o -3 3 1 4762.96 4872.81 132.13 o 0 3 1 152.61 168.67 4.56 o 3 3 1 3388.91 3746.99 134.63 o 4 3 1 90.53 164.73 7.71 o 5 3 1 6033.20 6778.15 186.37 o 6 3 1 184.21 183.96 9.26 o 7 3 1 525.19 541.74 22.83 o 8 3 1 3325.18 3363.12 102.49 o 9 3 1 221.85 224.90 11.98 o 10 3 1 2448.54 2497.24 86.52 o -10 4 1 1582.30 1638.17 65.96 o -9 4 1 1267.05 1303.35 47.22 o -8 4 1 1497.16 1420.08 56.43 o -7 4 1 3374.14 3639.42 132.99 o -6 4 1 222.78 238.64 10.33 o -4 4 1 27.41 30.66 2.65 o -2 4 1 5464.17 5319.76 143.65 o 0 4 1 2661.55 2798.36 60.64 o 3 4 1 6722.03 6866.57 244.45 o 4 4 1 1094.07 1207.02 37.45 o 5 4 1 3886.17 4297.36 132.20 o 6 4 1 891.25 919.50 28.51 o 7 4 1 2867.89 3120.88 103.23 o 8 4 1 1251.22 1270.72 45.43 o 9 4 1 1477.61 1521.53 56.03 o 10 4 1 592.18 517.98 23.61 o -10 5 1 1540.27 1536.06 83.70 o -9 5 1 1292.75 1359.82 74.15 o -8 5 1 3628.30 3544.54 214.23 o -7 5 1 479.71 472.92 25.42 o -6 5 1 7153.86 7062.50 192.33 o -5 5 1 1364.48 1447.52 42.15 o -4 5 1 11653.65 11358.61 306.94 o -3 5 1 1354.52 1462.59 45.05 o -1 5 1 3520.31 3556.47 90.29 o 3 5 1 7378.03 7525.35 202.93 o 4 5 1 11231.71 10594.49 308.02 o 5 5 1 869.63 933.97 33.82 o 6 5 1 4416.90 4381.18 161.36 o 7 5 1 2302.59 2177.64 67.94 o 8 5 1 3908.14 3790.02 170.36 o 9 5 1 425.90 384.23 19.72 o -10 6 1 484.90 500.95 25.28 o -9 6 1 3125.45 3525.74 131.31 o -8 6 1 501.25 517.25 21.86 o -7 6 1 3732.19 3703.54 122.71 o -6 6 1 140.64 167.30 6.93 o -5 6 1 8628.03 8834.47 239.88 o -4 6 1 2471.15 2423.41 63.44 o -3 6 1 5383.89 5237.02 142.62 o -2 6 1 600.86 671.12 18.51 o 0 6 1 663.35 691.33 15.94 o 2 6 1 737.90 748.58 22.05 o 4 6 1 972.76 1004.89 30.21 o 5 6 1 5300.39 5487.23 150.24 o 6 6 1 743.20 825.25 26.21 o 7 6 1 633.96 649.44 26.75 o 8 6 1 400.54 477.49 27.75 o 9 6 1 85.26 82.78 7.17 o -9 7 1 34.33 30.82 5.54 o -8 7 1 2813.14 2997.48 116.80 o -7 7 1 333.30 262.17 10.94 o -6 7 1 4321.05 4208.60 125.87 o -5 7 1 121.82 141.57 5.48 o -4 7 1 2386.57 2349.02 54.97 o -3 7 1 362.21 418.24 12.10 o -2 7 1 10923.84 10304.76 424.68 o -1 7 1 1054.22 1045.48 26.55 o 0 7 1 8081.64 7618.58 205.90 o 1 7 1 9.09 15.68 1.89 o 3 7 1 3094.86 3230.63 105.50 o 4 7 1 3149.36 3235.05 105.65 o 5 7 1 3089.51 3231.84 78.63 o 6 7 1 4194.74 4311.40 159.92 o 7 7 1 4931.71 5021.53 151.30 o 8 7 1 621.17 626.26 29.81 o 9 7 1 1289.05 1417.74 58.18 o -9 8 1 1259.81 1447.75 89.53 o -8 8 1 8.38 5.35 3.75 o -7 8 1 2293.54 2231.04 76.64 o -6 8 1 399.36 400.88 11.95 o -5 8 1 498.22 416.98 12.95 o -4 8 1 77.49 64.40 5.06 o -3 8 1 1143.93 1066.37 29.74 o -2 8 1 665.11 685.61 18.91 o -1 8 1 3486.45 3253.70 78.90 o 0 8 1 10.76 14.60 1.45 o 1 8 1 1310.16 1230.93 27.99 o 2 8 1 2329.02 2631.97 102.44 o 3 8 1 762.03 764.11 24.97 o 4 8 1 6294.09 6676.69 197.25 o 5 8 1 2190.06 2102.14 79.45 o 6 8 1 2886.38 3046.93 93.37 o 7 8 1 53.18 46.45 5.08 o 8 8 1 1542.08 1744.94 96.10 o 9 8 1 92.16 80.27 9.71 o -9 9 1 114.54 88.15 11.85 o -8 9 1 364.39 381.07 24.09 o -7 9 1 287.55 286.63 10.33 o -6 9 1 41.00 39.02 3.30 o -5 9 1 0.23 5.32 3.30 o -4 9 1 164.06 176.05 8.11 o -3 9 1 357.60 371.42 12.41 o -2 9 1 3051.66 3155.58 87.97 o -1 9 1 86.41 87.30 4.35 o 0 9 1 584.38 561.74 13.84 o 1 9 1 57.52 69.44 3.16 o 2 9 1 8205.40 8195.43 240.01 o 3 9 1 86.62 77.15 5.25 o 4 9 1 1235.34 1337.89 39.56 o 5 9 1 924.26 972.27 29.89 o 6 9 1 192.06 205.86 10.65 o 7 9 1 1194.45 1049.54 47.79 o 8 9 1 2.58 -0.73 4.36 o 9 9 1 550.70 521.47 31.15 o -9 10 1 5.81 2.18 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1353.86 47.78 o -6 12 1 436.45 416.82 17.77 o -5 12 1 126.14 105.32 7.25 o -4 12 1 158.68 158.87 8.53 o -3 12 1 1068.52 1105.22 36.30 o -2 12 1 1120.07 1109.90 29.25 o -1 12 1 740.87 779.68 24.85 o 0 12 1 38.85 50.90 4.96 o 1 12 1 3173.66 3374.91 82.23 o 2 12 1 1057.38 1061.54 37.88 o 3 12 1 5708.99 5918.69 231.47 o 4 12 1 212.44 169.97 12.32 o 5 12 1 1738.84 1777.66 56.42 o 6 12 1 31.65 39.25 5.33 o 7 12 1 228.93 257.63 19.60 o 8 12 1 47.55 31.69 8.41 o -7 13 1 61.26 41.70 5.15 o -6 13 1 943.15 928.23 39.02 o -5 13 1 1.04 -6.13 3.56 o -4 13 1 1860.98 1856.38 58.69 o -3 13 1 888.55 838.63 32.60 o -2 13 1 2706.45 2732.00 77.09 o -1 13 1 180.05 188.68 7.98 o 0 13 1 3529.43 3763.34 92.17 o 1 13 1 36.14 43.00 3.17 o 2 13 1 6942.46 7215.75 197.07 o 3 13 1 1663.90 1711.47 54.26 o 4 13 1 3822.20 3867.88 107.93 o 5 13 1 1077.27 1075.88 37.99 o 6 13 1 1637.95 1542.97 59.29 o 7 13 1 1052.69 997.69 42.92 o -7 14 1 976.91 864.42 36.58 o -6 14 1 0.49 -4.02 2.99 o -5 14 1 1909.07 1863.16 66.68 o -4 14 1 382.16 372.33 18.11 o -3 14 1 1948.62 1901.14 66.88 o -2 14 1 5.01 7.67 2.42 o -1 14 1 1351.58 1419.82 42.46 o 0 14 1 0.09 3.74 1.31 o 1 14 1 2568.27 2688.24 75.83 o 2 14 1 1326.53 1393.88 41.56 o 3 14 1 428.67 490.15 20.05 o 4 14 1 63.53 68.33 6.63 o 5 14 1 927.88 903.08 42.46 o 6 14 1 927.67 971.25 35.87 o 7 14 1 463.37 428.41 28.97 o -6 15 1 810.24 781.68 33.27 o -5 15 1 157.29 145.27 13.14 o -4 15 1 1791.54 1761.25 63.14 o -3 15 1 264.44 253.27 17.76 o -2 15 1 2379.38 2221.91 108.10 o -1 15 1 1120.10 1184.48 35.95 o 0 15 1 3042.96 3311.24 110.61 o 1 15 1 280.51 302.74 14.68 o 2 15 1 1035.94 1140.22 40.05 o 3 15 1 805.83 791.93 28.59 o 4 15 1 1936.82 1864.58 86.99 o 5 15 1 560.45 475.23 22.27 o 6 15 1 841.18 768.89 33.86 o -6 16 1 766.31 763.32 34.81 o -5 16 1 2056.65 2256.03 126.71 o -4 16 1 121.79 110.46 13.50 o -3 16 1 2252.89 2281.64 89.75 o -2 16 1 79.50 70.41 5.68 o -1 16 1 2567.84 2816.43 86.87 o 0 16 1 279.18 369.46 19.35 o 1 16 1 1266.57 1320.10 42.74 o 2 16 1 552.25 602.82 25.48 o 3 16 1 982.98 1066.46 54.31 o 4 16 1 136.80 123.56 9.83 o 5 16 1 415.05 430.49 21.77 o -5 17 1 176.68 171.05 17.44 o -4 17 1 1709.13 1842.10 121.02 o -3 17 1 0.94 -5.09 4.32 o -2 17 1 876.62 957.78 41.07 o -1 17 1 0.12 4.18 3.60 o 0 17 1 1863.38 1934.64 61.38 o 1 17 1 97.60 96.42 7.11 o 2 17 1 111.85 83.41 9.20 o 3 17 1 26.40 6.76 5.44 o 4 17 1 574.69 509.02 30.45 o 5 17 1 2.16 2.95 6.18 o -4 18 1 11.52 4.38 10.43 o -3 18 1 1584.42 1711.65 80.17 o -2 18 1 11.59 4.84 7.45 o -1 18 1 401.23 450.35 20.97 o 0 18 1 526.02 571.33 22.15 o 1 18 1 5.21 11.11 3.03 o 2 18 1 70.06 54.13 11.83 o 3 18 1 92.75 63.51 9.82 o -2 19 1 462.66 427.66 24.22 o -1 19 1 112.04 111.95 9.65 o 0 19 1 352.65 337.31 18.72 o 1 19 1 184.92 195.94 10.09 o 2 19 1 19.57 37.24 10.00 o -9 0 2 374.35 394.22 20.17 o -8 0 2 6585.49 6659.65 278.45 o -7 0 2 181.44 184.91 12.10 o -6 0 2 13513.30 12521.55 448.59 o -5 0 2 39.50 60.35 6.89 o -3 0 2 1604.57 1778.72 93.74 o -2 0 2 5709.58 5549.15 229.73 o -1 0 2 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