#------------------------------------------------------------------------------ #$Date: 2021-01-16 07:42:25 +0200 (Sat, 16 Jan 2021) $ #$Revision: 261001 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/37/2243726.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_2243726 _cell_angle_alpha 90.000 _cell_angle_beta 94.101 _cell_angle_gamma 90.000 _cell_length_a 27.7311 _cell_length_b 7.1747 _cell_length_c 11.7849 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.7588 _cod_data_source_file jy2004Isup2.hkl _cod_data_source_block I _shelx_title ' fgcupch0038_0m_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.47 _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 4 0 0 17970.78 16586.66 242.73 o 6 0 0 8759.68 8617.91 122.73 o 8 0 0 3349.37 3265.29 52.04 o 10 0 0 56.49 100.17 16.09 o 12 0 0 1491.14 1406.33 37.71 o 14 0 0 6995.35 7138.72 128.52 o 16 0 0 3149.22 2701.09 59.05 o 18 0 0 173.51 247.15 30.33 o 20 0 0 2367.15 2280.10 69.31 o 22 0 0 932.78 883.37 57.68 o 24 0 0 347.17 325.67 43.71 o 26 0 0 2449.23 2418.50 81.43 o 28 0 0 853.54 802.11 54.12 o 30 0 0 164.83 174.93 49.20 o 32 0 0 10.78 2.98 44.03 o 34 0 0 136.96 129.34 50.50 o 36 0 0 169.34 283.28 50.42 o 1 1 0 248.97 173.78 10.00 o 3 1 0 2.08 -5.88 6.22 o 5 1 0 241.58 243.32 10.55 o 7 1 0 2757.00 2477.05 29.16 o 9 1 0 961.21 703.91 15.64 o 11 1 0 833.64 730.08 17.09 o 13 1 0 2814.64 3043.98 44.10 o 15 1 0 4993.84 5195.17 71.77 o 17 1 0 581.03 644.90 29.84 o 19 1 0 63.64 78.99 17.52 o 21 1 0 161.67 202.93 21.31 o 23 1 0 407.89 535.82 42.26 o 25 1 0 2.61 16.30 23.52 o 27 1 0 352.81 341.17 30.83 o 29 1 0 1567.32 1517.93 50.28 o 31 1 0 362.40 360.16 34.14 o 33 1 0 187.21 241.65 36.87 o 35 1 0 77.11 246.30 38.94 o 0 2 0 22515.04 20563.12 302.51 o 2 2 0 77846.67 74757.78 728.99 o 4 2 0 15417.36 14953.92 149.18 o 6 2 0 4662.08 4575.65 54.75 o 8 2 0 638.00 747.69 18.21 o 10 2 0 505.88 588.53 23.76 o 12 2 0 193.47 213.49 17.19 o 14 2 0 1.84 -12.87 14.41 o 16 2 0 3567.21 3442.13 64.12 o 18 2 0 1650.83 1648.51 33.84 o 20 2 0 404.24 480.35 24.45 o 22 2 0 4.87 6.08 18.97 o 24 2 0 772.92 756.11 31.45 o 26 2 0 1.93 -12.12 24.68 o 28 2 0 149.96 169.51 24.22 o 30 2 0 27.26 66.78 26.70 o 32 2 0 0.18 81.61 35.43 o 34 2 0 9.06 131.97 32.87 o 1 3 0 152.59 198.66 12.21 o 3 3 0 1666.42 1723.53 25.50 o 5 3 0 3633.21 3659.86 45.93 o 7 3 0 353.44 317.67 13.90 o 9 3 0 0.95 20.14 13.39 o 11 3 0 1436.61 1387.31 31.42 o 13 3 0 1.39 3.47 14.90 o 15 3 0 35.01 35.66 16.49 o 17 3 0 166.59 176.26 21.48 o 19 3 0 1987.76 1723.81 44.14 o 21 3 0 4331.13 4058.93 74.73 o 23 3 0 149.62 179.80 24.44 o 25 3 0 75.27 80.66 27.05 o 27 3 0 320.03 392.02 35.39 o 29 3 0 38.89 44.61 37.78 o 31 3 0 29.74 45.81 36.00 o 33 3 0 158.43 212.15 47.56 o 0 4 0 2498.14 2185.27 55.01 o 2 4 0 106.48 93.95 15.09 o 4 4 0 6275.54 6400.96 94.18 o 6 4 0 998.02 1058.19 24.63 o 8 4 0 2811.30 2680.95 44.93 o 10 4 0 200.99 238.60 18.36 o 12 4 0 36.23 76.96 16.73 o 14 4 0 163.31 208.68 22.09 o 16 4 0 1762.20 1652.82 42.04 o 18 4 0 325.60 384.38 26.21 o 20 4 0 1.55 -1.76 20.97 o 22 4 0 488.81 520.68 30.56 o 24 4 0 31.94 34.14 22.96 o 26 4 0 195.97 235.71 30.31 o 28 4 0 6.39 -24.34 35.51 o 30 4 0 0.08 3.46 35.14 o 32 4 0 415.68 564.20 50.11 o 1 5 0 1202.65 1137.76 32.85 o 3 5 0 33.39 30.31 18.21 o 5 5 0 1459.67 1321.14 35.06 o 7 5 0 1630.85 1644.70 36.78 o 9 5 0 314.41 361.26 24.75 o 11 5 0 203.68 195.78 24.55 o 13 5 0 70.26 74.59 23.04 o 15 5 0 1.12 0.01 22.91 o 17 5 0 4665.43 4257.23 98.14 o 19 5 0 3084.27 2788.55 69.16 o 21 5 0 539.58 535.33 33.88 o 23 5 0 14.78 43.35 25.56 o 25 5 0 36.47 74.66 32.97 o 27 5 0 0.90 150.00 64.52 o 29 5 0 156.40 228.53 47.33 o 0 6 0 1072.32 1117.97 50.36 o 2 6 0 1405.62 1363.67 52.38 o 4 6 0 13.21 21.18 21.99 o 6 6 0 29.38 53.44 22.94 o 8 6 0 319.01 354.37 27.83 o 10 6 0 529.68 540.61 28.81 o 12 6 0 168.42 239.31 30.75 o 14 6 0 169.44 195.80 29.15 o 16 6 0 580.50 677.94 37.89 o 18 6 0 599.88 608.51 36.23 o 20 6 0 938.86 857.80 41.34 o 22 6 0 128.38 164.35 49.91 o 24 6 0 212.04 250.68 43.13 o 26 6 0 68.18 71.85 44.07 o 28 6 0 114.66 103.77 46.07 o 1 7 0 925.50 888.37 41.61 o 3 7 0 824.27 878.20 42.73 o 5 7 0 139.41 157.07 25.58 o 7 7 0 58.34 68.58 24.92 o 9 7 0 0.02 -5.75 23.57 o 11 7 0 18.44 12.67 25.79 o 13 7 0 665.93 608.89 37.12 o 15 7 0 1132.31 1150.55 49.25 o 17 7 0 173.96 178.95 32.90 o 19 7 0 12.49 -11.33 28.51 o 21 7 0 166.78 142.26 32.06 o 23 7 0 197.01 162.03 44.69 o 0 8 0 12.58 66.52 37.04 o 2 8 0 89.34 96.15 27.02 o 4 8 0 390.28 386.83 32.30 o 6 8 0 259.39 249.80 29.50 o 8 8 0 9.29 45.45 26.00 o 10 8 0 8.61 65.31 28.30 o 12 8 0 206.07 211.02 36.01 o 14 8 0 2171.85 1920.77 91.33 o 16 8 0 288.42 306.74 49.70 o 18 8 0 193.82 326.30 43.35 o 1 9 0 3.50 27.18 29.38 o 3 9 0 73.00 125.08 35.55 o 5 9 0 44.86 75.94 32.21 o 7 9 0 3.04 5.14 30.23 o 9 9 0 44.55 60.48 31.82 o 11 9 0 37.39 28.06 34.85 o -35 1 1 216.08 267.20 38.36 o -33 1 1 139.24 191.09 32.16 o -31 1 1 303.91 293.72 35.20 o -29 1 1 602.95 597.16 36.42 o -27 1 1 2028.54 1832.86 51.50 o -25 1 1 1152.02 1124.24 41.13 o -23 1 1 110.85 102.23 25.14 o -21 1 1 1752.29 1639.65 41.19 o -19 1 1 381.75 406.96 22.33 o -17 1 1 336.99 386.87 20.08 o -15 1 1 3383.46 3275.59 49.61 o -13 1 1 5539.17 5727.54 74.91 o -11 1 1 1609.30 1833.60 25.59 o -9 1 1 12738.98 12199.61 126.16 o -7 1 1 13723.17 12274.83 122.87 o -5 1 1 15.99 0.18 9.40 o -3 1 1 9631.37 9137.52 102.42 o -1 1 1 19.20 24.31 7.30 o 1 1 1 51.00 -6.90 6.90 o 3 1 1 3333.41 3017.12 32.61 o 5 1 1 18469.64 17425.61 192.72 o 7 1 1 3480.06 3287.94 37.90 o 9 1 1 7734.04 7424.05 81.62 o 11 1 1 739.89 820.90 18.00 o 13 1 1 2407.97 2250.95 34.10 o 15 1 1 6119.19 6242.01 91.50 o 17 1 1 15.75 21.22 13.71 o 19 1 1 357.44 476.33 21.81 o 21 1 1 182.92 211.91 19.26 o 23 1 1 6454.31 6149.51 103.04 o 25 1 1 369.37 475.83 30.96 o 27 1 1 1315.32 1271.87 43.85 o 29 1 1 799.39 798.98 38.56 o 31 1 1 19.40 25.87 29.30 o 33 1 1 167.89 321.12 36.80 o 35 1 1 4.75 114.40 39.48 o -34 2 1 17.52 97.01 39.62 o -32 2 1 48.00 177.73 35.54 o -30 2 1 87.50 99.66 27.56 o -28 2 1 1.68 21.37 27.02 o -26 2 1 242.11 290.26 28.41 o -24 2 1 611.52 694.21 33.50 o -22 2 1 0.52 -7.81 22.61 o -20 2 1 23.44 -2.60 17.08 o -18 2 1 81.41 156.90 16.86 o -16 2 1 4624.40 4803.52 68.16 o -14 2 1 1929.06 1679.39 32.11 o -12 2 1 3292.73 3120.32 46.58 o -10 2 1 381.69 392.27 19.66 o -8 2 1 73.58 123.46 11.02 o -6 2 1 1724.61 1339.93 23.70 o -4 2 1 215.37 195.27 11.85 o -2 2 1 22959.18 21991.56 222.75 o 0 2 1 168.48 218.90 11.93 o 2 2 1 115922.95 110186.04 1101.76 o 4 2 1 883.67 1113.56 18.60 o 6 2 1 6144.40 5908.76 74.91 o 8 2 1 1688.80 1587.31 25.86 o 10 2 1 2.63 -11.58 11.58 o 12 2 1 822.71 725.41 24.83 o 14 2 1 96.94 157.61 16.63 o 16 2 1 794.34 816.03 27.00 o 18 2 1 3884.36 3400.01 65.00 o 20 2 1 7.16 10.55 16.47 o 22 2 1 2142.10 1891.82 40.37 o 24 2 1 2008.52 1761.64 40.22 o 26 2 1 307.34 385.43 29.96 o 28 2 1 1221.12 1280.64 50.75 o 30 2 1 438.09 501.95 46.64 o 32 2 1 246.96 306.32 37.31 o 34 2 1 273.85 361.14 44.58 o -33 3 1 586.25 653.47 45.31 o -31 3 1 859.60 982.53 53.68 o -29 3 1 6.64 68.95 34.98 o -27 3 1 114.11 120.50 30.47 o -25 3 1 1844.92 1643.28 51.53 o -23 3 1 27.56 81.54 31.84 o -21 3 1 1906.73 1725.49 49.34 o -19 3 1 395.64 415.94 30.23 o -17 3 1 553.15 571.15 25.27 o -15 3 1 7.02 14.03 15.85 o -13 3 1 0.32 -5.13 15.11 o -11 3 1 794.21 842.73 29.15 o -9 3 1 478.59 584.27 22.87 o -7 3 1 1211.71 1185.19 24.77 o -5 3 1 7421.03 7174.42 87.73 o -3 3 1 5.58 8.38 9.69 o -1 3 1 1606.67 1818.93 27.34 o 1 3 1 13.54 43.93 11.66 o 3 3 1 3313.50 2994.69 37.75 o 5 3 1 3063.99 2928.43 38.36 o 7 3 1 33.93 38.17 10.57 o 9 3 1 104.48 87.09 13.82 o 11 3 1 2779.06 2571.63 45.43 o 13 3 1 394.13 383.96 20.77 o 15 3 1 490.27 547.45 26.00 o 17 3 1 2825.84 2791.39 63.55 o 19 3 1 1666.02 1543.91 39.20 o 21 3 1 3309.67 3019.12 67.25 o 23 3 1 668.36 633.54 33.12 o 25 3 1 105.75 150.24 34.07 o 27 3 1 62.14 87.36 34.57 o 29 3 1 645.67 583.47 48.81 o 31 3 1 1657.85 1775.84 67.13 o 33 3 1 360.86 520.25 50.33 o -32 4 1 5.11 101.20 52.41 o -30 4 1 310.92 373.90 39.87 o -28 4 1 22.45 52.09 28.56 o -26 4 1 575.16 553.97 36.37 o -24 4 1 501.15 496.16 39.62 o -22 4 1 2599.31 2348.61 59.12 o -20 4 1 1083.10 919.22 38.90 o -18 4 1 1211.77 1176.58 40.88 o -16 4 1 2580.34 2424.25 64.74 o -14 4 1 39.00 10.28 22.41 o -12 4 1 125.98 106.56 22.51 o -10 4 1 3163.34 3240.24 54.53 o -8 4 1 510.12 499.43 18.43 o -6 4 1 7.78 16.63 13.46 o -4 4 1 29.59 20.70 14.14 o -2 4 1 107.15 87.31 14.34 o 0 4 1 668.08 647.68 20.89 o 2 4 1 4594.86 4278.46 64.16 o 4 4 1 11131.05 10754.12 144.40 o 6 4 1 5149.66 5154.69 74.47 o 8 4 1 1274.12 1278.14 27.55 o 10 4 1 350.23 254.91 21.51 o 12 4 1 8.40 13.46 16.01 o 14 4 1 1.23 10.88 17.60 o 16 4 1 964.53 906.35 31.88 o 18 4 1 3707.33 3294.55 72.40 o 20 4 1 2026.48 2004.69 75.24 o 22 4 1 841.99 884.16 49.86 o 24 4 1 145.58 164.09 34.97 o 26 4 1 13.73 -11.27 32.41 o 28 4 1 310.02 381.26 45.54 o 30 4 1 109.92 166.11 39.41 o 32 4 1 1409.85 1654.76 113.32 o -31 5 1 171.43 234.36 74.44 o -29 5 1 201.78 208.82 46.78 o -27 5 1 66.71 91.37 32.11 o -25 5 1 181.06 213.37 35.66 o -23 5 1 14.71 39.01 29.25 o -21 5 1 88.88 33.04 38.59 o -19 5 1 1780.18 1800.71 56.49 o -17 5 1 1177.91 1086.65 44.80 o -15 5 1 11.16 -6.80 24.72 o -13 5 1 7.79 4.12 25.86 o -11 5 1 105.44 186.25 18.89 o -9 5 1 49.16 39.03 17.36 o -7 5 1 597.35 638.46 25.48 o -5 5 1 60.22 82.63 18.72 o -3 5 1 50.44 81.27 18.88 o -1 5 1 728.35 783.43 30.88 o 1 5 1 143.00 114.10 19.91 o 3 5 1 589.40 691.46 29.17 o 5 5 1 1149.24 1325.56 33.32 o 7 5 1 1134.97 1114.01 32.91 o 9 5 1 12.60 28.43 15.65 o 11 5 1 414.28 464.42 30.83 o 13 5 1 163.99 189.13 21.44 o 15 5 1 113.28 149.41 22.35 o 17 5 1 3138.28 2944.30 89.00 o 19 5 1 331.88 349.03 29.85 o 21 5 1 376.80 351.77 38.30 o 23 5 1 24.40 16.28 31.79 o 25 5 1 99.79 100.42 37.22 o 27 5 1 102.81 194.77 38.88 o 29 5 1 321.45 416.77 72.65 o -28 6 1 42.05 90.23 44.01 o -26 6 1 829.75 804.02 58.80 o -24 6 1 19.22 47.04 32.55 o -22 6 1 401.60 444.93 39.48 o -20 6 1 633.46 653.18 43.27 o -18 6 1 2.50 63.56 32.23 o -16 6 1 932.85 920.11 45.37 o -14 6 1 1837.46 1816.44 68.53 o -12 6 1 1969.76 1892.51 42.78 o -10 6 1 199.82 214.87 22.95 o -8 6 1 1821.05 1742.02 46.34 o -6 6 1 48.21 82.00 23.60 o -4 6 1 1584.84 1456.21 43.76 o -2 6 1 79.38 46.54 22.69 o 0 6 1 4.25 36.45 22.67 o 2 6 1 145.71 140.53 22.89 o 4 6 1 222.66 202.36 24.20 o 6 6 1 297.60 353.82 28.42 o 8 6 1 651.73 757.83 31.22 o 10 6 1 291.87 331.12 25.36 o 12 6 1 140.34 177.94 27.34 o 14 6 1 373.30 376.68 31.15 o 16 6 1 1705.98 1610.65 50.14 o 18 6 1 602.16 621.60 35.84 o 20 6 1 62.91 63.53 37.24 o 22 6 1 595.30 494.32 48.52 o 24 6 1 124.07 60.60 36.06 o 26 6 1 42.04 -1.19 41.35 o -23 7 1 21.35 65.64 33.35 o -21 7 1 31.57 5.52 39.17 o -19 7 1 190.61 246.98 35.08 o -17 7 1 1517.44 1459.53 58.32 o -15 7 1 2775.59 2727.10 82.16 o -13 7 1 97.34 111.58 28.87 o -11 7 1 384.07 382.03 29.83 o -9 7 1 58.44 48.55 25.57 o -7 7 1 10.42 -9.42 23.81 o -5 7 1 1.36 -19.01 26.07 o -3 7 1 62.69 66.46 24.63 o -1 7 1 84.73 125.77 25.08 o 1 7 1 22.29 45.44 28.56 o 3 7 1 883.09 908.01 41.59 o 5 7 1 168.37 164.60 26.06 o 7 7 1 294.28 277.05 29.28 o 9 7 1 700.29 717.44 37.28 o 11 7 1 37.02 59.37 23.34 o 13 7 1 135.06 162.29 30.32 o 15 7 1 271.68 372.54 38.76 o 17 7 1 204.06 181.23 34.65 o 19 7 1 20.37 38.39 28.34 o 21 7 1 83.55 99.25 45.18 o 23 7 1 145.05 219.27 40.84 o -18 8 1 35.29 -24.14 37.90 o -16 8 1 28.32 57.78 33.43 o -14 8 1 166.74 233.87 38.56 o -12 8 1 497.79 471.32 32.82 o -10 8 1 684.59 712.83 40.75 o -8 8 1 43.94 64.57 26.79 o -6 8 1 6.91 19.15 25.26 o -4 8 1 13.96 56.29 25.73 o -2 8 1 108.19 102.56 26.60 o 0 8 1 501.45 495.94 35.28 o 2 8 1 126.84 159.20 26.74 o 4 8 1 94.81 114.03 27.13 o 6 8 1 176.73 197.42 27.63 o 8 8 1 0.54 68.22 26.31 o 10 8 1 22.51 78.23 31.05 o 12 8 1 261.21 267.59 36.44 o 14 8 1 16.77 70.11 31.06 o 16 8 1 0.37 29.64 29.39 o 18 8 1 0.05 -16.34 37.67 o -11 9 1 364.03 378.60 53.61 o -9 9 1 106.66 111.99 33.45 o -7 9 1 11.16 43.48 27.79 o -5 9 1 11.97 45.34 31.48 o -3 9 1 2.69 21.04 43.63 o -1 9 1 571.99 665.61 50.93 o 1 9 1 586.39 577.48 41.67 o 3 9 1 119.63 146.22 30.69 o 5 9 1 0.34 -12.56 29.86 o 7 9 1 39.20 115.29 33.46 o 9 9 1 176.82 226.33 41.42 o -36 0 2 141.71 127.07 54.11 o -34 0 2 305.70 357.45 60.68 o -32 0 2 392.51 354.87 49.63 o -30 0 2 180.09 263.56 45.67 o -28 0 2 670.96 670.97 52.48 o -26 0 2 986.55 1015.69 68.52 o -24 0 2 20.60 36.98 34.73 o -22 0 2 45.79 87.77 32.10 o -20 0 2 1276.06 1022.54 48.10 o -18 0 2 63.14 118.54 28.28 o -16 0 2 145.96 261.92 29.10 o -14 0 2 36501.61 37291.36 582.43 o -12 0 2 13039.05 12920.95 222.51 o -10 0 2 9779.23 9039.17 131.40 o -8 0 2 25.24 27.86 13.33 o -6 0 2 1696.72 1543.95 29.84 o -4 0 2 16482.04 15740.17 220.03 o -2 0 2 1912.87 1731.10 29.68 o 0 0 2 100847.12 110524.88 3404.07 o 2 0 2 4261.07 4632.99 68.22 o 4 0 2 1860.50 1762.94 32.04 o 6 0 2 19173.23 17965.75 251.57 o 8 0 2 40.50 39.88 14.87 o 10 0 2 966.04 733.97 23.35 o 12 0 2 826.99 757.54 31.33 o 14 0 2 415.58 478.76 35.15 o 16 0 2 292.27 434.57 26.12 o 18 0 2 0.04 23.43 21.50 o 20 0 2 4381.35 4124.54 103.95 o 22 0 2 398.99 463.40 54.83 o 24 0 2 3013.23 2847.54 86.75 o 26 0 2 2030.44 1790.95 69.44 o 28 0 2 41.00 78.61 37.54 o 30 0 2 105.95 151.81 44.75 o 32 0 2 135.30 230.10 47.51 o 34 0 2 401.56 544.66 58.29 o -35 1 2 6.19 95.34 35.20 o -33 1 2 22.86 89.51 31.78 o -31 1 2 0.92 34.78 29.36 o -29 1 2 640.44 603.67 36.22 o -27 1 2 1579.68 1264.50 44.29 o -25 1 2 118.89 151.55 28.53 o -23 1 2 28.59 53.51 23.34 o -21 1 2 399.46 410.84 27.02 o -19 1 2 265.57 293.16 21.50 o -17 1 2 724.38 759.97 26.23 o -15 1 2 12.15 29.99 13.54 o -13 1 2 4061.01 4032.37 55.52 o -11 1 2 43.19 48.29 10.84 o -9 1 2 434.74 497.19 15.78 o -7 1 2 3314.42 3030.48 40.46 o -5 1 2 44.59 37.06 11.14 o -3 1 2 2706.39 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