#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:40:07 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260342 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022305.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_2022305 _cell_angle_alpha 90.000 _cell_angle_beta 114.625 _cell_angle_gamma 90.000 _cell_length_a 30.3120 _cell_length_b 9.4606 _cell_length_c 15.4341 _exptl_crystal_F_000 2416.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file op3008IIIsup5.hkl _cod_data_source_block III _shelx_title ' 3 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 819.81 _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 119725.27 124603.93 950.89 o 6 0 0 512977.75 517636.56 3261.26 o 8 0 0 672094.25 635886.38 3793.66 o 10 0 0 4870.90 8067.72 180.77 o 12 0 0 99262.09 101822.16 836.98 o 18 0 0 2022.58 2555.72 241.44 o 20 0 0 822.71 1128.89 277.34 o 22 0 0 48.95 19.64 102.42 o 24 0 0 4506.64 4615.79 279.82 o 26 0 0 6507.80 5836.59 319.44 o 28 0 0 1712.05 1607.11 235.25 o 30 0 0 861.74 594.31 200.58 o 32 0 0 2164.23 1817.59 257.53 o 1 1 0 21507.63 26090.25 602.97 o 3 1 0 204059.42 198082.73 2486.97 o 5 1 0 117653.18 117535.65 955.23 o 7 1 0 100313.11 109384.41 492.16 o 9 1 0 123746.03 129814.16 815.42 o 11 1 0 34747.09 32838.96 798.80 o 13 1 0 2353.25 3131.05 85.51 o 15 1 0 30161.92 30432.27 265.27 o 17 1 0 2000.25 1910.01 122.97 o 19 1 0 2892.62 3200.57 114.23 o 21 1 0 1475.34 1485.77 178.29 o 23 1 0 1897.44 1594.78 162.20 o 25 1 0 926.35 973.30 165.91 o 27 1 0 1202.84 1147.06 188.20 o 29 1 0 2375.11 2155.35 174.68 o 31 1 0 357.60 311.12 179.53 o 33 1 0 77.86 44.18 148.58 o 0 2 0 160132.94 174276.47 1218.33 o 2 2 0 2141.80 2467.23 170.85 o 4 2 0 116.52 103.71 19.67 o 6 2 0 40000.38 45598.15 351.72 o 8 2 0 38971.84 40056.55 416.09 o 10 2 0 17910.28 20863.01 215.87 o 12 2 0 2969.81 3412.85 89.43 o 14 2 0 26389.56 27189.96 348.93 o 16 2 0 18381.71 19727.62 271.62 o 18 2 0 3253.81 3778.31 160.98 o 20 2 0 1135.61 1398.40 132.19 o 22 2 0 3596.44 3814.22 179.32 o 24 2 0 5610.33 5185.33 312.01 o 26 2 0 17.09 76.53 119.03 o 28 2 0 8.96 -12.38 158.48 o 30 2 0 0.75 3.08 151.05 o 32 2 0 81.78 -19.81 190.67 o 1 3 0 80669.09 84405.73 586.53 o 3 3 0 299987.19 303382.78 3587.03 o 5 3 0 162320.98 161374.39 1892.36 o 7 3 0 924.21 1302.68 40.75 o 9 3 0 75379.68 69860.25 677.07 o 11 3 0 83485.42 83945.32 1198.13 o 13 3 0 3445.08 3399.50 184.34 o 15 3 0 3280.85 2581.84 133.08 o 17 3 0 4011.92 3873.46 162.81 o 19 3 0 182.52 29.18 95.76 o 21 3 0 215.21 215.89 105.66 o 23 3 0 909.79 831.35 129.43 o 25 3 0 773.67 770.14 131.15 o 27 3 0 380.17 116.39 188.20 o 29 3 0 745.22 567.68 145.05 o 31 3 0 473.69 636.40 220.39 o 0 4 0 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130.77 o 2 6 0 19423.96 19172.61 348.12 o 4 6 0 951.50 1124.18 76.93 o 6 6 0 4758.09 4265.84 112.87 o 8 6 0 20149.67 20175.12 400.77 o 10 6 0 19317.11 19899.61 288.02 o 12 6 0 82.90 346.65 90.21 o 14 6 0 7896.92 7829.66 210.78 o 16 6 0 7322.48 7987.34 267.47 o 18 6 0 3243.86 3140.57 183.68 o 20 6 0 262.46 211.15 126.22 o 22 6 0 1055.81 1008.27 140.75 o 24 6 0 283.74 307.02 134.96 o 26 6 0 186.75 55.68 130.77 o 28 6 0 106.75 -3.58 123.21 o 1 7 0 7278.84 7089.32 265.56 o 3 7 0 30128.39 29786.27 992.56 o 5 7 0 13195.51 12114.21 260.20 o 7 7 0 5.30 1.95 83.87 o 9 7 0 10564.24 10473.27 229.94 o 11 7 0 9684.79 9482.33 226.24 o 13 7 0 260.79 78.78 93.28 o 15 7 0 32.70 -44.48 88.97 o 17 7 0 2126.10 2448.58 225.34 o 19 7 0 1705.16 1803.87 173.34 o 21 7 0 223.84 476.96 135.69 o 23 7 0 109.04 124.59 123.21 o 25 7 0 40.39 -63.92 127.84 o 27 7 0 2.94 28.40 152.29 o 0 8 0 9440.09 9298.60 266.51 o 2 8 0 764.84 646.18 90.24 o 4 8 0 2092.85 1867.46 220.12 o 6 8 0 6525.51 6042.45 196.67 o 8 8 0 1657.65 1761.07 197.96 o 10 8 0 2015.03 1902.36 155.70 o 12 8 0 8520.51 8205.32 228.75 o 14 8 0 414.38 579.11 124.40 o 16 8 0 641.72 650.93 116.03 o 18 8 0 2525.42 2731.24 207.29 o 20 8 0 631.99 809.21 190.67 o 22 8 0 117.72 73.18 130.88 o 24 8 0 426.62 692.10 196.86 o 1 9 0 15.35 -45.21 90.43 o 3 9 0 4.72 -46.79 93.58 o 5 9 0 395.60 270.85 105.69 o 7 9 0 3398.99 3296.13 164.76 o 9 9 0 101.43 121.80 103.56 o 11 9 0 566.53 519.39 107.97 o 13 9 0 3049.38 2646.66 155.16 o 15 9 0 1871.35 2267.70 153.92 o 17 9 0 68.01 231.93 144.88 o 19 9 0 1987.20 1679.45 187.49 o 21 9 0 597.93 767.04 174.87 o 0 10 0 471.58 594.31 188.20 o 2 10 0 677.50 795.71 123.29 o 4 10 0 201.81 70.45 105.66 o 6 10 0 283.61 494.06 112.72 o 8 10 0 2632.54 2753.40 169.36 o 10 10 0 725.27 527.22 156.95 o 12 10 0 76.04 108.56 98.76 o 14 10 0 1041.00 1248.40 184.23 o 16 10 0 575.41 488.18 154.06 o 1 11 0 148.06 142.36 133.87 o 3 11 0 286.29 420.62 204.29 o 5 11 0 87.12 29.97 108.35 o 7 11 0 95.12 49.02 108.09 o 9 11 0 159.37 223.82 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628.00 133.87 o 27 1 1 4976.30 4886.77 220.44 o 29 1 1 1555.67 1821.35 165.46 o 31 1 1 54.06 -89.15 180.77 o 33 1 1 124.29 -90.38 180.77 o -34 2 1 2733.18 3849.71 238.97 o -32 2 1 4839.18 5113.52 368.97 o -30 2 1 96.50 32.19 183.24 o -28 2 1 9896.94 10695.63 314.30 o -26 2 1 9310.95 9142.94 274.03 o -24 2 1 1186.59 1025.27 133.87 o -22 2 1 2440.53 2728.86 235.25 o -20 2 1 8930.13 8899.32 233.52 o -18 2 1 1691.76 1843.36 97.18 o -16 2 1 179.71 -31.16 62.31 o -14 2 1 553.23 670.86 63.91 o -12 2 1 19639.23 22458.42 206.92 o -10 2 1 5616.67 3144.93 199.63 o -8 2 1 25622.73 37129.76 482.21 o -6 2 1 152173.62 173103.11 1198.07 o -4 2 1 176789.00 176478.38 1107.29 o -2 2 1 40076.04 66901.38 884.11 o 0 2 1 165126.20 202669.94 2050.16 o 2 2 1 112179.16 109444.39 1638.83 o 4 2 1 57442.24 49710.62 650.50 o 6 2 1 609.68 1818.19 59.35 o 8 2 1 102646.73 108511.70 1204.36 o 10 2 1 41907.78 33304.57 402.40 o 12 2 1 61257.32 64646.08 1461.57 o 14 2 1 99.47 120.40 55.93 o 16 2 1 64821.17 65042.11 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