#------------------------------------------------------------------------------ #$Date: 2018-03-24 07:40:29 +0200 (Sat, 24 Mar 2018) $ #$Revision: 207090 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/10/2021069.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_2021069 _cell_angle_alpha 90.000 _cell_angle_beta 109.773 _cell_angle_gamma 90.000 _cell_length_a 16.9440 _cell_length_b 6.8991 _cell_length_c 19.7206 _exptl_crystal_F_000 1056.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file cu3126IIsup3.hkl _cod_data_source_block II _shelx_title ' moa505 in P21/c # 14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.22 _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 0 465.79 502.26 21.77 o 4 0 0 182.61 172.42 15.15 o 5 0 0 38.02 89.25 12.66 o 6 0 0 1923.66 2283.40 69.52 o 7 0 0 1797.31 1819.34 65.91 o 8 0 0 7403.75 7968.94 169.93 o 9 0 0 6276.74 6025.14 148.20 o 10 0 0 8.11 -2.83 12.53 o 11 0 0 6817.04 6657.64 172.31 o 12 0 0 50.79 55.07 12.99 o 13 0 0 1647.16 1554.35 98.87 o 14 0 0 44.05 54.69 14.50 o 15 0 0 1046.46 994.82 133.80 o 16 0 0 326.73 353.81 30.30 o 17 0 0 2.02 2.19 11.75 o 18 0 0 610.10 702.60 63.70 o 19 0 0 99.10 110.66 21.46 o 20 0 0 114.97 125.03 22.33 o 1 1 0 1562.83 1765.97 41.58 o 2 1 0 5978.14 5888.29 64.83 o 3 1 0 2052.59 2144.36 24.29 o 4 1 0 23.45 21.92 3.54 o 5 1 0 7478.27 7738.11 147.52 o 6 1 0 8752.44 8543.37 114.99 o 7 1 0 114.66 130.47 43.78 o 8 1 0 1843.59 1798.50 49.66 o 9 1 0 415.64 426.48 25.40 o 10 1 0 5047.94 4959.44 81.42 o 11 1 0 266.35 246.67 18.09 o 12 1 0 49.98 52.14 11.45 o 13 1 0 1853.39 1679.95 48.42 o 14 1 0 615.42 668.31 26.82 o 15 1 0 399.57 387.68 21.01 o 16 1 0 78.13 108.04 13.05 o 17 1 0 14.28 29.07 9.83 o 18 1 0 156.77 153.98 15.89 o 19 1 0 178.16 147.99 20.38 o 20 1 0 245.48 360.27 37.87 o 0 2 0 6842.29 7147.38 84.47 o 1 2 0 127.33 130.30 4.63 o 2 2 0 14.40 12.21 1.89 o 3 2 0 3091.41 2949.38 27.96 o 4 2 0 4911.42 5247.55 45.11 o 5 2 0 1305.44 1420.31 24.48 o 6 2 0 1.82 10.12 4.25 o 7 2 0 289.96 308.16 15.72 o 8 2 0 1831.01 1978.71 40.17 o 9 2 0 68.00 135.01 16.73 o 10 2 0 631.10 590.48 20.58 o 11 2 0 1659.23 1599.37 36.05 o 12 2 0 175.98 152.53 10.32 o 13 2 0 849.18 834.77 23.43 o 14 2 0 43.81 40.99 6.94 o 15 2 0 13.38 11.81 6.21 o 16 2 0 167.01 147.21 11.79 o 17 2 0 211.07 182.80 20.97 o 18 2 0 0.34 0.48 22.85 o 19 2 0 17.47 23.30 15.34 o 20 2 0 34.36 57.48 17.18 o 1 3 0 249.17 297.34 8.96 o 2 3 0 985.99 937.24 14.39 o 3 3 0 613.59 633.94 13.53 o 4 3 0 16832.29 18366.08 123.69 o 5 3 0 900.58 851.97 14.28 o 6 3 0 1472.67 1572.23 19.74 o 7 3 0 5168.13 5537.42 68.38 o 8 3 0 749.55 715.09 13.55 o 9 3 0 352.80 377.42 18.05 o 10 3 0 9.01 11.98 5.51 o 11 3 0 9.99 4.57 4.76 o 12 3 0 1159.74 1108.01 33.33 o 13 3 0 18.51 21.08 6.51 o 14 3 0 211.18 177.96 10.70 o 15 3 0 439.75 456.94 22.01 o 16 3 0 150.20 162.39 19.51 o 17 3 0 4.34 6.04 12.78 o 18 3 0 87.62 111.94 18.80 o 19 3 0 33.38 49.43 14.28 o 0 4 0 1751.19 1817.80 47.82 o 1 4 0 129.53 167.28 8.78 o 2 4 0 9529.35 9525.98 116.53 o 3 4 0 488.55 569.57 13.98 o 4 4 0 637.36 643.92 17.01 o 5 4 0 304.17 253.50 10.77 o 6 4 0 84.66 93.90 8.54 o 7 4 0 2964.41 2823.48 41.20 o 8 4 0 200.19 242.22 11.57 o 9 4 0 3475.49 3543.22 147.23 o 10 4 0 516.41 487.73 20.90 o 11 4 0 86.54 82.46 13.81 o 12 4 0 176.32 180.24 13.31 o 13 4 0 309.84 353.43 27.93 o 14 4 0 23.04 20.77 12.65 o 15 4 0 299.18 297.62 25.82 o 16 4 0 311.24 312.17 26.68 o 17 4 0 13.94 19.36 13.59 o 18 4 0 42.66 65.26 15.72 o 1 5 0 5782.24 5995.59 87.01 o 2 5 0 602.78 615.21 18.69 o 3 5 0 4028.32 3982.36 62.89 o 4 5 0 2860.75 2918.34 124.41 o 5 5 0 1883.61 1866.36 51.98 o 6 5 0 1508.04 1513.94 45.69 o 7 5 0 283.08 310.11 15.01 o 8 5 0 274.95 300.10 15.62 o 9 5 0 250.86 245.02 13.62 o 10 5 0 2050.34 2132.26 50.42 o 11 5 0 46.16 18.87 22.04 o 12 5 0 923.07 916.09 56.69 o 13 5 0 31.37 28.52 17.17 o 14 5 0 323.50 313.87 27.26 o 15 5 0 710.24 766.02 40.85 o 16 5 0 6.39 13.87 15.47 o 17 5 0 295.71 301.40 34.31 o 0 6 0 292.56 328.32 34.64 o 1 6 0 53.91 48.06 11.20 o 2 6 0 47.09 28.19 8.15 o 3 6 0 946.13 909.96 30.62 o 4 6 0 932.57 895.56 39.13 o 5 6 0 975.87 940.46 39.99 o 6 6 0 685.09 739.68 34.34 o 7 6 0 163.20 195.02 37.31 o 8 6 0 9.49 -3.74 12.84 o 9 6 0 811.72 880.39 83.97 o 10 6 0 241.51 229.56 21.24 o 11 6 0 50.81 76.72 28.90 o 12 6 0 141.65 122.94 36.19 o 13 6 0 9.38 -6.25 27.06 o 14 6 0 184.16 158.43 40.65 o 15 6 0 19.83 12.35 37.93 o 1 7 0 850.20 876.96 67.92 o 2 7 0 168.96 202.22 21.45 o 3 7 0 119.74 102.80 26.37 o 4 7 0 0.54 -12.22 18.80 o 5 7 0 157.16 142.03 31.61 o 6 7 0 36.09 18.38 21.57 o 7 7 0 16.56 19.23 21.54 o 8 7 0 29.23 17.37 20.84 o 9 7 0 26.81 34.22 13.96 o 10 7 0 159.15 136.12 36.30 o 11 7 0 11.09 -6.52 23.33 o 12 7 0 53.87 31.04 27.22 o 0 8 0 221.15 231.52 35.63 o 1 8 0 4.63 0.74 13.23 o 2 8 0 325.82 456.64 51.67 o 3 8 0 19.79 15.65 20.02 o 4 8 0 237.55 237.72 40.78 o 5 8 0 147.71 128.91 33.14 o 6 8 0 187.15 120.18 32.98 o 7 8 0 162.05 162.32 23.85 o 8 8 0 27.39 2.93 11.59 o 9 8 0 22.26 18.51 21.34 o -20 1 1 18.38 12.27 12.65 o -19 1 1 25.00 26.32 10.10 o -18 1 1 35.59 40.17 10.73 o -17 1 1 630.87 646.44 35.35 o -16 1 1 348.01 355.65 23.27 o -15 1 1 920.97 810.40 43.57 o -14 1 1 23.20 14.94 10.97 o -13 1 1 98.49 87.73 21.68 o -12 1 1 16.25 4.57 9.74 o -11 1 1 156.96 129.86 17.12 o -10 1 1 481.68 514.03 48.67 o -9 1 1 384.89 459.68 26.17 o -8 1 1 6154.73 5929.79 98.99 o -7 1 1 11049.18 11507.53 215.20 o -6 1 1 15157.66 15880.56 262.20 o -5 1 1 4801.87 5137.43 110.20 o -4 1 1 123.52 101.64 12.19 o -3 1 1 2224.62 2425.82 56.63 o -2 1 1 512.89 540.22 14.94 o -1 1 1 252.61 262.60 11.76 o 0 1 1 32.15 53.18 6.17 o 1 1 1 8355.68 8287.66 130.13 o 2 1 1 4205.21 4160.78 33.14 o 3 1 1 35336.71 34109.43 202.67 o 4 1 1 7006.69 6762.39 58.42 o 5 1 1 124.63 142.94 6.12 o 6 1 1 93.27 128.07 8.41 o 7 1 1 2468.33 2457.64 33.31 o 8 1 1 3005.88 2948.50 43.60 o 9 1 1 1130.38 1238.23 28.62 o 10 1 1 1016.17 1000.03 23.06 o 11 1 1 1695.12 1644.07 25.74 o 12 1 1 1031.96 1026.47 19.28 o 13 1 1 307.65 280.57 16.76 o 14 1 1 422.77 406.62 21.09 o 15 1 1 30.77 18.21 11.78 o 16 1 1 85.36 76.25 12.89 o 17 1 1 27.02 16.43 9.00 o 18 1 1 171.23 177.29 14.79 o 19 1 1 2.78 12.54 12.47 o 20 1 1 22.21 30.78 14.35 o -20 2 1 378.12 397.91 31.85 o -19 2 1 1.41 -1.52 14.11 o -18 2 1 387.47 409.23 32.87 o -17 2 1 29.38 24.44 9.16 o -16 2 1 21.89 11.69 6.23 o -15 2 1 337.55 336.59 21.37 o -14 2 1 8.20 16.61 11.64 o -13 2 1 6636.58 6710.48 132.07 o -12 2 1 839.70 741.71 24.51 o -11 2 1 7435.31 7030.77 92.49 o -10 2 1 726.56 604.78 25.47 o -9 2 1 5246.98 5008.88 80.34 o -8 2 1 193.43 219.86 23.03 o -7 2 1 1850.95 1740.62 35.67 o -6 2 1 681.81 757.35 20.12 o -5 2 1 2021.67 2060.74 34.73 o -4 2 1 3917.38 3839.73 36.48 o -3 2 1 185.84 219.19 5.98 o -2 2 1 10333.72 10351.30 75.42 o -1 2 1 3803.68 3845.84 43.08 o 0 2 1 12643.59 12639.77 93.17 o 1 2 1 150.46 181.14 9.72 o 2 2 1 26478.20 26997.54 239.10 o 3 2 1 2382.62 2248.73 29.42 o 4 2 1 1296.20 1379.55 19.27 o 5 2 1 1779.89 1863.41 26.51 o 6 2 1 727.56 786.47 17.87 o 7 2 1 8326.60 7978.72 75.00 o 8 2 1 2.95 6.62 3.33 o 9 2 1 3003.63 2855.64 37.87 o 10 2 1 1780.33 1740.44 34.22 o 11 2 1 2056.66 1870.57 54.55 o 12 2 1 75.96 56.52 7.09 o 13 2 1 139.46 130.54 10.31 o 14 2 1 1026.67 985.56 27.25 o 15 2 1 249.07 252.93 14.70 o 16 2 1 628.14 642.94 30.60 o 17 2 1 10.66 24.81 17.63 o 18 2 1 477.56 565.67 40.22 o 19 2 1 0.08 21.89 24.16 o -19 3 1 275.11 253.07 26.51 o -18 3 1 15.00 -0.94 16.84 o -17 3 1 236.46 259.92 24.94 o -16 3 1 189.31 197.06 21.44 o -15 3 1 460.11 419.27 19.84 o -14 3 1 306.64 332.12 13.92 o -13 3 1 218.07 203.63 13.28 o -12 3 1 588.49 561.33 20.22 o -11 3 1 2.15 11.94 7.15 o -10 3 1 2087.46 2125.96 71.19 o -9 3 1 246.32 251.98 13.03 o -8 3 1 8516.51 8268.54 151.95 o -7 3 1 1501.96 1633.91 26.78 o -6 3 1 850.89 714.87 12.59 o -5 3 1 3211.79 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444.04 413.61 25.89 o -4 6 1 2223.45 2179.45 61.67 o -3 6 1 177.72 160.43 17.24 o -2 6 1 3002.39 2998.04 59.71 o -1 6 1 560.30 588.24 31.93 o 0 6 1 1183.77 1274.08 47.42 o 1 6 1 235.14 221.13 16.38 o 2 6 1 1244.21 1397.77 39.16 o 3 6 1 162.30 155.39 12.61 o 4 6 1 470.26 461.42 28.53 o 5 6 1 259.80 230.15 20.52 o 6 6 1 237.31 236.00 20.48 o 7 6 1 1269.33 1339.09 61.64 o 8 6 1 103.28 115.86 16.76 o 9 6 1 586.19 697.91 55.55 o 10 6 1 25.00 34.83 11.07 o 11 6 1 274.02 241.05 48.19 o 12 6 1 106.13 85.66 31.91 o 13 6 1 74.08 28.02 29.15 o 14 6 1 10.35 49.35 19.27 o 15 6 1 1.22 0.80 30.20 o -13 7 1 32.98 23.07 26.53 o -12 7 1 364.50 363.99 57.63 o -11 7 1 44.53 35.30 31.16 o -10 7 1 850.54 850.89 80.96 o -9 7 1 10.88 2.46 9.22 o -8 7 1 713.22 658.54 67.73 o -7 7 1 122.45 126.53 31.15 o -6 7 1 53.57 48.96 20.93 o -5 7 1 14.58 20.83 16.62 o -4 7 1 469.05 428.98 47.51 o -3 7 1 1991.49 1867.72 95.09 o -2 7 1 729.31 756.53 66.36 o -1 7 1 1093.58 1239.60 51.16 o 0 7 1 552.43 561.86 34.45 o 1 7 1 353.32 425.42 29.73 o 2 7 1 967.10 993.63 95.82 o 3 7 1 178.87 277.97 40.81 o 4 7 1 396.41 385.77 47.51 o 5 7 1 322.04 275.88 42.79 o 6 7 1 728.15 713.15 40.84 o 7 7 1 30.65 13.55 10.76 o 8 7 1 614.30 685.08 83.51 o 9 7 1 42.61 56.63 35.07 o 10 7 1 279.00 231.51 45.77 o 11 7 1 0.73 -22.23 28.88 o 12 7 1 274.13 235.70 47.86 o -9 8 1 192.96 162.40 38.84 o -8 8 1 313.59 278.20 56.95 o -7 8 1 299.01 225.50 42.80 o -6 8 1 260.95 266.85 42.85 o -5 8 1 277.76 306.58 45.83 o -4 8 1 329.59 359.52 46.19 o -3 8 1 154.02 152.13 34.02 o -2 8 1 476.92 487.99 51.99 o -1 8 1 39.86 25.90 12.27 o 0 8 1 212.13 240.00 26.07 o 1 8 1 16.88 18.06 18.56 o 2 8 1 467.63 467.40 52.78 o 3 8 1 83.67 99.59 28.97 o 4 8 1 414.26 424.14 52.86 o 5 8 1 158.87 161.94 36.73 o 6 8 1 390.56 408.05 64.48 o 7 8 1 565.81 617.25 43.71 o 8 8 1 2.94 21.32 24.71 o -21 0 2 443.12 456.62 39.34 o -20 0 2 229.03 243.06 29.06 o -19 0 2 25.33 30.52 15.34 o -18 0 2 381.85 323.27 56.91 o -17 0 2 38.30 65.02 28.00 o -16 0 2 317.80 348.22 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