#------------------------------------------------------------------------------ #$Date: 2021-07-10 07:41:29 +0300 (Sat, 10 Jul 2021) $ #$Revision: 267457 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/38/2243866.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_2243866 _cell_angle_alpha 90.000 _cell_angle_beta 103.499 _cell_angle_gamma 90.000 _cell_length_a 8.9549 _cell_length_b 10.5908 _cell_length_c 16.6043 _exptl_crystal_F_000 820.00 _reflns_d_resolution_high 0.7780 _cod_data_source_file vm2251Isup2.hkl _cod_data_source_block I _shelx_title ' NA2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.26 _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 2 0 0 3051.71 3131.11 51.33 o 3 0 0 5570.79 5755.25 93.71 o 4 0 0 1119.61 1120.64 20.81 o 5 0 0 147.18 169.68 14.30 o 6 0 0 1194.69 1208.99 23.54 o 7 0 0 217.04 209.24 6.92 o 8 0 0 309.83 318.98 9.29 o 9 0 0 1314.72 1272.76 29.17 o 10 0 0 433.69 440.73 12.98 o 1 1 0 20114.24 17578.21 189.37 o 2 1 0 3909.14 4074.77 42.14 o 3 1 0 828.84 918.98 14.04 o 4 1 0 818.05 855.29 12.17 o 5 1 0 5194.01 5450.34 64.04 o 6 1 0 2078.16 2092.89 26.64 o 7 1 0 8.20 14.74 1.62 o 8 1 0 11.58 14.08 2.05 o 9 1 0 144.82 136.97 5.44 o 10 1 0 52.56 59.51 4.95 o 11 1 0 49.20 58.09 7.83 o 0 2 0 5716.29 5830.63 116.42 o 1 2 0 0.11 1.06 1.42 o 2 2 0 17257.18 16730.48 220.87 o 3 2 0 1132.83 1287.06 14.89 o 4 2 0 2145.34 2275.72 28.14 o 5 2 0 846.11 872.79 11.68 o 6 2 0 1190.26 1171.45 17.20 o 7 2 0 2079.70 2044.69 27.68 o 8 2 0 596.56 618.53 10.64 o 9 2 0 2897.91 2867.41 34.81 o 10 2 0 0.09 -0.23 3.79 o 11 2 0 1437.37 1348.56 48.03 o 1 3 0 9153.16 9137.94 87.16 o 2 3 0 1024.26 1096.67 9.95 o 3 3 0 194.22 151.73 2.46 o 4 3 0 732.68 820.05 8.77 o 5 3 0 3244.45 3270.45 32.26 o 6 3 0 10.82 11.91 1.34 o 7 3 0 3107.61 3010.71 35.06 o 8 3 0 55.08 58.27 3.12 o 9 3 0 573.91 573.72 12.55 o 10 3 0 43.76 37.83 6.87 o 0 4 0 115.29 129.21 3.33 o 1 4 0 582.31 536.89 5.73 o 2 4 0 3518.44 3664.97 34.01 o 3 4 0 128.75 140.46 2.75 o 4 4 0 4514.98 4610.58 41.16 o 5 4 0 72.76 65.00 2.97 o 6 4 0 2408.64 2361.79 22.76 o 7 4 0 255.77 257.46 5.59 o 8 4 0 1278.93 1274.19 17.99 o 9 4 0 161.16 177.96 9.45 o 10 4 0 601.82 633.85 25.85 o 1 5 0 1898.95 2022.67 18.40 o 2 5 0 391.53 424.15 5.71 o 3 5 0 14.57 11.58 0.97 o 4 5 0 1492.13 1459.80 14.79 o 5 5 0 5703.93 5562.34 49.95 o 6 5 0 472.95 475.98 6.59 o 7 5 0 325.49 299.38 6.98 o 8 5 0 42.98 52.27 4.71 o 9 5 0 205.47 201.05 9.78 o 10 5 0 164.14 172.10 14.85 o 0 6 0 338.25 324.58 9.23 o 1 6 0 417.06 411.45 7.12 o 2 6 0 0.15 0.50 0.97 o 3 6 0 73.85 91.54 3.98 o 4 6 0 238.30 253.17 5.05 o 5 6 0 0.29 2.30 1.34 o 6 6 0 4330.22 4449.49 55.64 o 7 6 0 782.88 783.81 16.53 o 8 6 0 328.97 352.60 12.27 o 9 6 0 2.85 1.25 3.85 o 10 6 0 18.96 33.18 7.25 o 1 7 0 4135.43 4015.66 89.54 o 2 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18.33 o 4 11 0 287.63 286.36 20.53 o 5 11 0 371.88 389.76 24.93 o 6 11 0 83.48 85.06 14.67 o 0 12 0 1111.60 1134.80 39.60 o 1 12 0 2.09 0.20 3.44 o 2 12 0 19.26 14.67 7.33 o 3 12 0 1533.02 1510.26 52.43 o 4 12 0 375.99 350.52 23.47 o 5 12 0 0.83 -0.37 7.33 o 1 13 0 167.33 163.90 16.13 o 2 13 0 292.29 278.29 20.53 o 3 13 0 1074.92 1072.47 43.27 o -11 1 1 2.51 8.80 6.97 o -10 1 1 125.01 142.59 6.25 o -9 1 1 474.69 484.21 12.89 o -8 1 1 661.93 627.27 14.23 o -7 1 1 509.00 524.81 11.15 o -6 1 1 2615.83 2636.42 38.79 o -5 1 1 2734.05 2820.79 30.88 o -4 1 1 2696.22 2630.81 32.43 o -3 1 1 38125.40 35428.01 382.33 o -2 1 1 2684.47 2613.93 27.67 o -1 1 1 138.82 139.59 1.58 o 0 1 1 60.06 32.14 5.50 o 1 1 1 182.01 171.23 2.75 o 2 1 1 178.60 178.06 6.38 o 3 1 1 287.22 290.40 5.90 o 4 1 1 772.25 729.54 12.33 o 5 1 1 3871.61 4009.38 48.57 o 6 1 1 3060.27 3031.65 30.94 o 7 1 1 42.25 44.88 2.16 o 8 1 1 147.08 150.73 3.74 o 9 1 1 468.32 468.19 9.58 o 10 1 1 2555.65 2605.04 44.05 o -11 2 1 108.34 126.80 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60.07 o 3 3 1 4722.68 5040.44 44.87 o 4 3 1 1.62 1.84 0.85 o 5 3 1 1966.49 1906.24 22.31 o 6 3 1 1234.21 1256.79 16.01 o 7 3 1 1402.96 1377.68 16.51 o 8 3 1 11.36 10.83 1.93 o 9 3 1 781.76 763.49 14.95 o 10 3 1 51.86 54.31 7.52 o -10 4 1 554.88 530.52 20.22 o -9 4 1 63.79 65.14 7.90 o -8 4 1 296.42 305.30 7.16 o -7 4 1 465.02 444.94 7.43 o -6 4 1 85.75 94.20 3.22 o -5 4 1 266.69 284.11 4.51 o -4 4 1 114.48 96.39 3.01 o -3 4 1 358.48 461.53 4.95 o -2 4 1 282.79 245.08 3.11 o -1 4 1 1109.26 1073.10 8.81 o 0 4 1 11821.72 11604.00 104.39 o 1 4 1 17566.16 18133.21 319.61 o 2 4 1 842.34 980.75 9.60 o 3 4 1 2127.30 2331.64 22.27 o 4 4 1 5370.13 5395.49 52.34 o 5 4 1 3113.20 3198.36 29.41 o 6 4 1 205.79 186.80 3.48 o 7 4 1 149.74 142.78 3.98 o 8 4 1 63.24 60.10 4.48 o 9 4 1 1085.29 1134.09 23.22 o 10 4 1 915.36 917.28 27.09 o -10 5 1 1218.10 1196.10 48.03 o -9 5 1 376.28 394.72 16.85 o -8 5 1 18.13 22.25 3.16 o -7 5 1 1736.70 1784.05 22.99 o -6 5 1 1889.65 1883.28 20.00 o -5 5 1 980.75 978.79 11.47 o -4 5 1 1153.92 1095.31 11.49 o -3 5 1 1.07 4.94 0.89 o -2 5 1 796.47 752.97 11.26 o -1 5 1 1266.30 1304.30 14.56 o 0 5 1 6532.86 6607.69 69.12 o 1 5 1 10.85 5.56 1.04 o 2 5 1 712.57 723.51 8.37 o 3 5 1 12386.67 12916.72 121.51 o 4 5 1 4679.94 4497.28 44.58 o 5 5 1 65.70 63.41 2.93 o 6 5 1 248.81 246.12 5.42 o 7 5 1 482.31 448.70 9.44 o 8 5 1 414.55 412.51 10.30 o 9 5 1 259.42 253.59 10.50 o 10 5 1 57.66 77.74 9.32 o -10 6 1 1430.01 1384.48 37.20 o -9 6 1 566.56 553.29 30.62 o -8 6 1 2172.18 2097.48 37.10 o -7 6 1 501.94 549.04 10.02 o -6 6 1 776.70 761.38 11.05 o -5 6 1 36.79 39.60 1.91 o -4 6 1 2742.74 2774.50 26.40 o -3 6 1 1630.02 1543.03 14.75 o -2 6 1 553.21 506.31 6.34 o -1 6 1 659.50 657.24 9.15 o 0 6 1 1476.24 1500.98 17.12 o 1 6 1 1201.45 1232.90 19.49 o 2 6 1 2061.56 1900.29 20.56 o 3 6 1 457.55 505.39 6.68 o 4 6 1 342.77 341.75 6.09 o 5 6 1 97.60 82.84 4.43 o 6 6 1 30.34 30.45 3.67 o 7 6 1 0.07 -2.21 2.21 o 8 6 1 2.69 0.42 3.79 o 9 6 1 1702.19 1692.69 32.68 o -9 7 1 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2 51.29 49.13 6.60 o -5 0 2 1154.59 1051.20 31.90 o -4 0 2 1.17 4.58 2.33 o -3 0 2 1169.55 1258.89 18.81 o -2 0 2 17733.97 16672.06 293.71 o -1 0 2 2.56 -0.86 0.86 o 1 0 2 5292.38 5292.67 76.13 o 2 0 2 5653.26 5640.27 130.16 o 3 0 2 5467.55 5458.41 127.23 o 4 0 2 596.23 608.62 13.47 o 5 0 2 537.87 471.78 11.92 o 6 0 2 3.21 7.65 1.77 o 7 0 2 1979.05 2068.79 31.84 o 8 0 2 168.31 178.78 5.76 o 9 0 2 117.44 120.50 6.83 o 10 0 2 220.27 199.75 12.10 o -11 1 2 52.47 60.20 14.48 o -10 1 2 460.36 491.03 17.35 o -9 1 2 155.61 140.42 7.43 o -8 1 2 713.76 720.78 19.82 o -7 1 2 1461.38 1434.34 30.84 o -6 1 2 5610.30 5643.69 79.73 o -5 1 2 2688.30 2776.99 41.00 o -4 1 2 5460.02 5698.30 67.04 o -3 1 2 8515.05 8464.92 87.20 o -2 1 2 792.03 830.97 8.38 o -1 1 2 1271.61 1323.63 10.84 o 0 1 2 12808.15 11872.32 197.01 o 1 1 2 2759.71 2703.51 45.50 o 2 1 2 13917.62 13811.86 257.93 o 3 1 2 2476.35 2433.88 29.58 o 4 1 2 6819.48 6851.17 71.39 o 5 1 2 5331.12 5237.87 50.98 o 6 1 2 5031.48 5174.79 51.03 o 7 1 2 258.64 237.05 4.58 o 8 1 2 1465.22 1443.05 15.92 o 9 1 2 5.20 6.81 3.39 o 10 1 2 20.69 24.66 4.45 o -11 2 2 419.91 419.37 17.24 o -10 2 2 190.14 190.15 11.43 o -9 2 2 16.00 18.26 3.43 o -8 2 2 56.36 62.60 5.42 o -7 2 2 1974.95 1932.26 31.10 o -6 2 2 430.34 470.93 7.92 o -5 2 2 2089.24 2099.65 22.04 o -4 2 2 32.05 40.44 2.51 o -3 2 2 212.24 210.92 3.06 o -2 2 2 282.89 330.15 4.16 o -1 2 2 380.86 366.24 6.24 o 0 2 2 3898.83 4007.76 41.98 o 1 2 2 1231.04 1346.69 13.86 o 2 2 2 10463.38 10436.22 133.49 o 3 2 2 7361.07 7581.00 71.29 o 4 2 2 36.45 43.91 2.06 o 5 2 2 916.77 941.02 12.37 o 6 2 2 0.98 2.53 1.32 o 7 2 2 668.93 628.22 9.24 o 8 2 2 436.15 437.30 7.72 o 9 2 2 2.13 8.02 5.28 o 10 2 2 163.79 158.94 12.24 o -11 3 2 614.64 627.60 33.00 o -10 3 2 291.10 308.85 14.77 o -9 3 2 710.75 721.50 20.83 o -8 3 2 1284.91 1241.79 22.40 o -7 3 2 3334.41 3203.36 43.77 o -6 3 2 68.41 64.10 2.73 o -5 3 2 5708.55 5921.05 53.06 o -4 3 2 3227.80 3275.14 30.15 o -3 3 2 11156.76 11419.58 87.21 o -2 3 2 16379.25 15828.67 116.09 o -1 3 2 4057.08 3901.78 72.46 o 0 3 2 2857.94 2799.98 27.64 o 1 3 2 1.46 0.38 1.03 o 2 3 2 94.03 129.00 3.05 o 3 3 2 606.77 737.77 9.89 o 4 3 2 4.15 6.35 0.86 o 5 3 2 573.79 592.95 8.61 o 6 3 2 198.14 187.23 4.43 o 7 3 2 3387.47 3417.72 35.46 o 8 3 2 98.88 102.35 6.59 o 9 3 2 383.32 390.42 10.37 o 10 3 2 172.42 186.08 13.93 o -10 4 2 922.61 896.34 27.22 o -9 4 2 559.71 562.41 26.77 o -8 4 2 13.09 4.61 2.32 o -7 4 2 863.42 856.60 13.84 o -6 4 2 12.17 8.04 1.77 o -5 4 2 2.19 4.33 1.19 o -4 4 2 210.68 216.58 3.52 o -3 4 2 2123.38 2089.53 17.38 o -2 4 2 1407.13 1378.19 13.59 o -1 4 2 496.00 484.18 8.82 o 0 4 2 0.12 -0.94 0.94 o 1 4 2 7300.13 7221.22 82.49 o 2 4 2 1563.73 1650.41 17.79 o 3 4 2 1088.22 1066.90 13.69 o 4 4 2 2839.17 2844.72 32.02 o 5 4 2 56.88 51.05 4.08 o 6 4 2 2383.64 2438.51 25.08 o 7 4 2 416.23 428.62 7.41 o 8 4 2 296.75 311.87 8.86 o 9 4 2 170.68 155.35 12.25 o 10 4 2 59.58 65.21 8.40 o -10 5 2 313.19 328.20 16.20 o -9 5 2 221.16 182.89 12.70 o 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