#------------------------------------------------------------------------------ #$Date: 2019-04-26 05:34:48 +0300 (Fri, 26 Apr 2019) $ #$Revision: 214790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242913.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_2242913 _cell_angle_alpha 90.000 _cell_angle_beta 114.975 _cell_angle_gamma 90.000 _cell_length_a 8.0971 _cell_length_b 12.6116 _cell_length_c 8.7325 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.6592 _cod_data_source_file yk21211sup2.hkl _cod_data_source_block 1 _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 263.69 _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 1 0 0 24354.30 22040.61 741.04 o 2 0 0 3575.07 3986.87 170.31 o 3 0 0 2405.66 2548.33 92.29 o 4 0 0 12.45 46.57 14.85 o 5 0 0 3789.29 3689.61 134.42 o 6 0 0 2482.88 2367.62 92.06 o 7 0 0 1257.94 1256.33 58.37 o 8 0 0 185.94 111.60 37.24 o 9 0 0 6386.70 6198.28 268.73 o 10 0 0 2850.62 2788.09 138.35 o 11 0 0 215.47 171.59 44.39 o 1 1 0 548.86 594.92 19.35 o 2 1 0 2726.94 3103.01 76.87 o 3 1 0 1259.34 1393.01 54.30 o 4 1 0 10791.12 10415.55 251.98 o 5 1 0 21084.08 19745.03 474.43 o 6 1 0 7067.81 6493.94 161.83 o 7 1 0 38.42 31.62 23.42 o 8 1 0 694.05 653.65 38.12 o 9 1 0 1322.45 1339.60 59.80 o 10 1 0 877.85 916.29 48.38 o 11 1 0 2.15 -16.62 33.56 o 0 2 0 1481.77 1721.78 59.85 o 1 2 0 12155.86 12045.96 418.25 o 2 2 0 15467.43 15539.79 415.66 o 3 2 0 7072.51 7097.19 172.10 o 4 2 0 17326.56 16502.66 395.89 o 5 2 0 269.41 352.83 20.56 o 6 2 0 4156.11 4082.11 104.98 o 7 2 0 180.01 191.12 17.36 o 8 2 0 650.94 631.12 37.21 o 9 2 0 4.89 13.78 26.23 o 10 2 0 499.74 531.34 38.56 o 11 2 0 1539.15 1675.17 118.46 o 1 3 0 36009.11 32107.85 1210.47 o 2 3 0 6501.65 6607.60 159.88 o 3 3 0 64.69 73.59 9.66 o 4 3 0 288.44 346.72 16.79 o 5 3 0 162.25 151.48 17.79 o 6 3 0 2220.63 2151.27 60.07 o 7 3 0 333.40 330.46 26.37 o 8 3 0 1862.91 1833.81 61.11 o 9 3 0 943.26 954.83 72.04 o 10 3 0 54.69 10.31 34.60 o 0 4 0 38.02 71.06 11.68 o 1 4 0 383.63 368.52 14.30 o 2 4 0 16320.25 15490.03 432.44 o 3 4 0 724.97 770.05 30.09 o 4 4 0 312.47 313.34 21.49 o 5 4 0 494.14 476.71 21.44 o 6 4 0 166.52 139.81 16.32 o 7 4 0 6441.36 6076.87 164.32 o 8 4 0 2265.63 2177.37 69.67 o 9 4 0 32.09 4.67 29.70 o 10 4 0 207.06 290.53 81.95 o 1 5 0 589.74 597.59 20.45 o 2 5 0 8071.45 7711.96 243.75 o 3 5 0 22825.65 22041.45 526.63 o 4 5 0 570.66 515.83 21.86 o 5 5 0 3.42 -3.28 12.89 o 6 5 0 4500.12 4092.22 105.17 o 7 5 0 2894.54 2758.17 82.05 o 8 5 0 226.69 211.79 27.11 o 9 5 0 219.81 209.31 34.13 o 10 5 0 1.66 15.33 32.96 o 0 6 0 13354.07 13622.14 462.01 o 1 6 0 3880.95 4023.99 100.58 o 2 6 0 1817.29 1820.18 79.05 o 3 6 0 2212.40 2240.65 60.14 o 4 6 0 1073.30 1044.07 34.51 o 5 6 0 1027.90 1000.82 35.17 o 6 6 0 2453.97 2307.42 63.65 o 7 6 0 1343.19 1151.06 51.97 o 8 6 0 804.75 752.96 41.07 o 9 6 0 1808.13 1823.05 81.28 o 10 6 0 556.93 665.90 49.35 o 1 7 0 6442.62 6685.66 163.78 o 2 7 0 19.62 44.24 12.34 o 3 7 0 930.99 903.21 69.93 o 4 7 0 7738.82 7424.35 181.96 o 5 7 0 11314.10 10689.56 259.09 o 6 7 0 191.85 230.05 38.10 o 7 7 0 56.66 72.44 24.76 o 8 7 0 618.90 578.70 36.65 o 9 7 0 0.22 7.83 30.44 o 10 7 0 1641.75 1790.86 84.97 o 0 8 0 4571.95 4710.14 166.67 o 1 8 0 2138.53 2292.27 61.94 o 2 8 0 9.74 39.72 13.38 o 3 8 0 176.98 215.48 24.06 o 4 8 0 800.65 766.28 29.68 o 5 8 0 159.25 185.00 35.46 o 6 8 0 5.84 -12.07 18.60 o 7 8 0 155.11 103.20 25.28 o 8 8 0 1.90 -14.09 23.85 o 9 8 0 160.34 120.27 33.15 o 10 8 0 232.21 313.99 51.79 o 1 9 0 10705.25 10782.90 261.47 o 2 9 0 1672.83 1695.89 50.00 o 3 9 0 845.02 758.73 29.96 o 4 9 0 348.49 315.32 23.68 o 5 9 0 530.52 503.53 28.62 o 6 9 0 1546.84 1465.39 53.18 o 7 9 0 170.34 151.17 27.48 o 8 9 0 1328.97 1173.95 54.80 o 9 9 0 642.54 813.48 70.11 o 0 10 0 446.69 449.42 31.29 o 1 10 0 1.28 47.48 14.79 o 2 10 0 352.16 389.71 26.66 o 3 10 0 4343.52 4312.11 123.10 o 4 10 0 4998.40 4649.52 132.06 o 5 10 0 189.05 155.37 22.90 o 6 10 0 2303.94 2236.39 80.90 o 7 10 0 2285.32 2219.18 80.75 o 8 10 0 1158.47 1049.04 92.74 o 9 10 0 549.23 508.64 58.28 o 1 11 0 703.64 773.93 41.20 o 2 11 0 9213.05 9215.32 226.57 o 3 11 0 10168.06 9825.52 265.69 o 4 11 0 73.65 75.65 22.22 o 5 11 0 546.26 490.57 30.01 o 6 11 0 607.08 576.30 37.09 o 7 11 0 1234.26 1189.24 66.55 o 8 11 0 22.65 48.83 34.45 o 9 11 0 12.72 -34.04 76.07 o 0 12 0 556.45 645.32 41.28 o 1 12 0 385.98 440.03 24.66 o 2 12 0 6576.71 6515.42 180.17 o 3 12 0 2305.79 2248.86 74.72 o 4 12 0 21.32 46.08 21.95 o 5 12 0 152.67 164.14 25.20 o 6 12 0 815.34 723.72 61.78 o 7 12 0 4554.50 4019.12 188.84 o 8 12 0 1575.12 1562.60 117.43 o 1 13 0 4536.46 4538.40 131.54 o 2 13 0 2605.85 2656.93 84.25 o 3 13 0 1044.46 1044.72 58.52 o 4 13 0 285.31 312.32 40.63 o 5 13 0 0.54 8.33 30.17 o 6 13 0 173.69 184.89 38.33 o 7 13 0 43.22 27.97 43.33 o 8 13 0 998.79 943.90 60.98 o 0 14 0 9.59 52.80 29.78 o 1 14 0 390.64 392.71 38.28 o 2 14 0 251.37 258.72 35.46 o 3 14 0 2466.88 2463.98 93.88 o 4 14 0 1590.75 1447.27 74.72 o 5 14 0 229.92 155.46 40.56 o 6 14 0 1504.88 1438.31 107.38 o 7 14 0 1.67 52.66 39.38 o 1 15 0 11.87 8.43 23.08 o 2 15 0 63.39 23.26 24.34 o 3 15 0 3.53 -28.93 28.93 o 4 15 0 392.12 341.35 39.28 o 5 15 0 1073.26 1039.11 55.48 o 6 15 0 319.74 334.67 51.91 o 0 16 0 5924.78 6165.25 280.82 o 1 16 0 817.20 773.12 59.38 o 2 16 0 61.74 42.58 31.50 o 3 16 0 29.92 -19.35 29.70 o 4 16 0 45.77 38.31 31.50 o 5 16 0 376.17 308.71 39.55 o 6 16 0 378.79 295.34 41.54 o 1 17 0 111.70 95.00 43.35 o 2 17 0 48.84 49.67 61.42 o 3 17 0 675.33 690.12 90.70 o 4 17 0 1266.64 1289.04 149.48 o 5 17 0 753.74 730.23 53.97 o 0 18 0 0.50 45.15 110.70 o 1 18 0 398.52 418.49 112.56 o 2 18 0 1185.60 1296.51 264.70 o 3 18 0 71.55 99.53 44.62 o 1 19 0 36.30 71.25 73.55 o -11 1 1 972.34 1040.66 74.39 o -10 1 1 856.65 761.28 42.83 o -9 1 1 73.65 51.44 25.82 o -8 1 1 64.47 89.71 17.50 o -7 1 1 5639.47 5464.13 151.81 o -6 1 1 42.53 67.95 13.77 o -5 1 1 13236.15 12760.64 308.45 o -4 1 1 3027.46 3065.85 78.35 o -3 1 1 3799.04 4024.23 99.35 o -2 1 1 6248.90 6683.70 160.74 o -1 1 1 7542.54 8277.11 169.41 o 0 1 1 81.43 112.68 5.90 o 1 1 1 1372.48 1508.80 43.35 o 2 1 1 14909.82 14856.98 355.95 o 3 1 1 3882.52 3898.31 140.40 o 4 1 1 10423.06 10149.14 289.08 o 5 1 1 4596.87 4356.71 111.04 o 6 1 1 123.98 140.23 14.59 o 7 1 1 1071.14 1022.53 49.95 o 8 1 1 2984.70 3096.10 104.27 o 9 1 1 2.32 -27.30 27.30 o 10 1 1 1273.39 1363.02 63.12 o -11 2 1 51.60 34.49 33.53 o -10 2 1 709.39 694.74 41.93 o -9 2 1 1846.12 1808.52 69.57 o -8 2 1 466.49 480.06 24.77 o -7 2 1 539.62 562.64 25.77 o -6 2 1 3069.45 2900.06 77.08 o -5 2 1 2014.41 2050.62 58.73 o -4 2 1 127.45 109.29 10.63 o -3 2 1 7728.41 7681.46 185.55 o -2 2 1 8800.69 8952.85 215.02 o -1 2 1 36.75 59.23 3.07 o 0 2 1 9733.64 10195.61 260.72 o 1 2 1 23497.43 22786.92 703.22 o 2 2 1 9129.07 9199.28 286.33 o 3 2 1 14124.55 14210.58 339.91 o 4 2 1 688.92 667.68 24.71 o 5 2 1 686.41 651.52 29.48 o 6 2 1 15.06 2.83 16.23 o 7 2 1 589.88 578.11 46.78 o 8 2 1 73.15 31.07 27.39 o 9 2 1 1006.09 1062.43 52.03 o 10 2 1 872.28 884.96 47.53 o -11 3 1 25.57 23.39 33.68 o -10 3 1 13.20 4.43 30.64 o -9 3 1 5959.65 5781.33 175.93 o -8 3 1 4994.40 4770.04 122.30 o -7 3 1 198.91 169.79 17.37 o -6 3 1 154.62 179.21 16.25 o -5 3 1 322.30 323.84 17.19 o -4 3 1 16336.06 15599.66 374.37 o -3 3 1 32489.46 30961.57 737.05 o -2 3 1 1911.73 2002.06 46.41 o -1 3 1 6996.37 7432.32 176.00 o 0 3 1 18304.01 18715.44 445.23 o 1 3 1 10297.73 10338.60 303.23 o 2 3 1 216.22 266.81 14.51 o 3 3 1 391.90 443.28 40.34 o 4 3 1 663.77 598.14 23.43 o 5 3 1 2813.59 2722.75 72.68 o 6 3 1 20423.73 19451.32 504.55 o 7 3 1 7263.92 6818.85 183.45 o 8 3 1 32.20 19.79 26.33 o 9 3 1 5.00 -7.48 26.07 o 10 3 1 22.28 43.97 34.83 o -11 4 1 209.98 223.36 43.65 o -10 4 1 2.48 46.87 31.35 o -9 4 1 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1534.38 1281.62 67.59 o 9 8 1 3026.06 3129.16 123.24 o -10 9 1 1261.51 1288.87 94.62 o -9 9 1 328.85 301.59 40.36 o -8 9 1 95.87 56.93 32.30 o -7 9 1 56.76 41.65 23.73 o -6 9 1 3.27 17.12 19.34 o -5 9 1 23.59 18.52 20.60 o -4 9 1 2.62 -17.69 17.69 o -3 9 1 1360.06 1317.90 47.09 o -2 9 1 8554.22 8353.68 204.28 o -1 9 1 15070.59 15515.12 373.74 o 0 9 1 6805.67 7173.97 195.01 o 1 9 1 10.56 26.84 14.61 o 2 9 1 186.25 249.91 22.09 o 3 9 1 3005.44 2833.54 77.07 o 4 9 1 3021.93 2783.71 95.51 o 5 9 1 289.14 296.00 24.18 o 6 9 1 2.04 54.26 45.12 o 7 9 1 404.99 405.75 34.37 o 8 9 1 1523.20 1364.42 71.17 o 9 9 1 861.51 910.83 56.37 o -9 10 1 54.55 61.10 36.27 o -8 10 1 1639.24 1609.31 81.13 o -7 10 1 1123.66 1013.73 58.03 o -6 10 1 191.99 197.79 23.79 o -5 10 1 2231.51 2138.84 69.00 o -4 10 1 5279.00 5061.29 142.64 o -3 10 1 341.89 370.95 24.60 o -2 10 1 7050.12 7067.62 174.86 o -1 10 1 79.43 78.57 14.89 o 0 10 1 2135.57 2285.17 63.48 o 1 10 1 1542.64 1569.91 75.64 o 2 10 1 4287.20 4343.96 112.73 o 3 10 1 507.78 503.25 25.60 o 4 10 1 911.65 848.90 43.63 o 5 10 1 3706.98 3587.99 131.89 o 6 10 1 170.06 153.36 28.61 o 7 10 1 2366.21 2183.98 80.66 o 8 10 1 548.41 528.41 46.05 o 9 10 1 7.78 20.70 46.97 o -9 11 1 335.14 302.50 41.64 o -8 11 1 9.21 5.61 33.67 o -7 11 1 1199.19 1219.42 71.38 o -6 11 1 32.44 15.60 26.07 o -5 11 1 698.71 608.85 33.81 o -4 11 1 137.27 168.15 25.95 o -3 11 1 1265.71 1262.56 48.25 o -2 11 1 61.91 104.41 18.85 o -1 11 1 71.36 81.17 16.57 o 0 11 1 1312.24 1347.02 44.61 o 1 11 1 1253.21 1390.65 46.77 o 2 11 1 926.15 994.01 38.75 o 3 11 1 338.10 319.06 27.22 o 4 11 1 42.59 46.26 21.96 o 5 11 1 25.33 47.88 24.42 o 6 11 1 509.67 430.76 33.90 o 7 11 1 20.15 19.04 27.48 o 8 11 1 87.79 15.61 33.78 o -9 12 1 0.01 44.66 113.49 o -8 12 1 343.24 389.37 44.81 o -7 12 1 190.70 159.94 36.20 o -6 12 1 26.62 22.26 29.56 o -5 12 1 265.38 261.00 46.65 o -4 12 1 1543.97 1503.79 55.81 o -3 12 1 54.89 59.76 20.07 o -2 12 1 903.02 909.74 40.41 o -1 12 1 111.47 141.21 18.55 o 0 12 1 146.27 256.70 46.52 o 1 12 1 1304.10 1293.95 49.83 o 2 12 1 1517.02 1619.25 59.11 o 3 12 1 140.26 148.33 25.52 o 4 12 1 287.71 327.24 28.69 o 5 12 1 906.33 863.40 50.88 o 6 12 1 170.52 183.23 35.80 o 7 12 1 68.72 59.15 35.26 o 8 12 1 97.59 100.72 38.73 o -8 13 1 101.33 104.83 38.29 o -7 13 1 192.80 109.60 86.28 o -6 13 1 4.79 -4.24 27.41 o -5 13 1 696.23 675.08 47.04 o -4 13 1 355.17 339.12 34.64 o -3 13 1 3767.56 3743.90 191.94 o -2 13 1 767.99 684.10 35.62 o -1 13 1 29.53 51.57 21.25 o 0 13 1 4065.51 4375.88 115.44 o 1 13 1 2140.01 2330.98 86.29 o 2 13 1 618.91 572.67 32.82 o 3 13 1 1963.49 1943.65 68.25 o 4 13 1 0.14 -28.26 28.26 o 5 13 1 133.08 117.02 29.80 o 6 13 1 1352.68 1236.34 68.41 o 7 13 1 268.43 256.01 45.20 o -7 14 1 1026.96 950.44 57.78 o -6 14 1 2424.24 2270.65 89.05 o -5 14 1 1090.34 971.04 53.53 o -4 14 1 55.67 55.48 29.95 o -3 14 1 38.73 29.35 28.21 o -2 14 1 32.37 38.76 28.26 o -1 14 1 372.76 397.21 29.39 o 0 14 1 405.82 504.22 51.01 o 1 14 1 170.86 198.36 44.95 o 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154.88 149.30 19.80 o 5 8 2 22.25 10.32 19.95 o 6 8 2 0.42 12.19 25.60 o 7 8 2 7.01 19.58 31.01 o 8 8 2 34.94 71.31 40.92 o 9 8 2 203.37 306.02 42.39 o -10 9 2 439.44 475.34 87.11 o -9 9 2 223.98 320.63 40.97 o -8 9 2 17.28 63.03 25.79 o -7 9 2 178.03 268.06 51.60 o -6 9 2 712.99 679.08 46.95 o -5 9 2 819.07 745.33 44.23 o -4 9 2 4750.21 4315.51 134.33 o -3 9 2 5776.16 5676.63 158.35 o -2 9 2 1548.48 1678.64 48.85 o -1 9 2 3894.91 3833.37 109.60 o 0 9 2 92.79 113.24 15.90 o 1 9 2 2602.43 2828.16 76.65 o 2 9 2 4607.22 4679.12 120.14 o 3 9 2 485.21 502.40 45.76 o 4 9 2 9341.77 8697.20 289.49 o 5 9 2 26.00 0.35 20.94 o 6 9 2 2019.72 1842.91 82.22 o 7 9 2 60.26 22.73 33.20 o 8 9 2 340.46 294.25 40.33 o -10 10 2 4.10 25.56 50.78 o -9 10 2 864.91 847.28 55.14 o -8 10 2 890.70 854.33 55.63 o -7 10 2 1.65 39.06 26.64 o -6 10 2 3964.40 3750.27 125.86 o -5 10 2 3905.74 3619.12 122.10 o -4 10 2 1889.42 1815.46 60.23 o -3 10 2 1860.88 1956.57 63.68 o -2 10 2 53.73 85.30 16.96 o -1 10 2 1988.51 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