#------------------------------------------------------------------------------ #$Date: 2021-01-01 10:38:33 +0200 (Fri, 01 Jan 2021) $ #$Revision: 260341 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/23/2022300.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_2022300 _cell_angle_alpha 90.000 _cell_angle_beta 94.145 _cell_angle_gamma 90.000 _cell_length_a 12.3039 _cell_length_b 6.4431 _cell_length_c 25.9547 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.8286 _cod_data_source_file dg3012structure_Isup2.hkl _cod_data_source_block structure_I _shelx_title ' structure_I' _shelx_refln_list_code 4 _shelx_f_calc_maximum 399.79 _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 2 0 0 747.36 898.71 23.74 o 4 0 0 502.98 444.97 30.14 o 6 0 0 12779.04 16487.67 453.51 o 8 0 0 11001.42 11253.42 458.32 o 10 0 0 5816.32 6321.11 140.18 o 12 0 0 1819.59 2147.31 84.40 o 14 0 0 1253.08 1206.31 49.58 o 1 1 0 8051.34 7334.47 223.69 o 3 1 0 31889.98 33140.68 282.39 o 5 1 0 14283.01 15377.23 449.06 o 7 1 0 7.08 62.44 24.16 o 9 1 0 2164.35 2360.56 165.90 o 11 1 0 1192.77 1205.32 50.05 o 13 1 0 964.71 990.28 40.93 o 0 2 0 38881.46 40910.20 1069.27 o 2 2 0 2326.65 2309.28 59.81 o 4 2 0 7789.22 8124.39 184.25 o 6 2 0 17896.23 18396.87 272.44 o 8 2 0 10.82 9.22 27.98 o 10 2 0 2320.02 2421.98 465.64 o 12 2 0 239.10 253.66 25.11 o 14 2 0 6.79 54.03 16.54 o 1 3 0 7849.11 6944.76 149.97 o 3 3 0 273.92 236.07 42.85 o 5 3 0 7432.99 6923.36 363.53 o 7 3 0 2001.34 1933.39 112.36 o 9 3 0 5997.62 6894.19 123.08 o 11 3 0 488.12 610.45 31.85 o 13 3 0 4672.21 4471.92 95.50 o 0 4 0 854.46 1226.55 129.78 o 2 4 0 270.14 142.13 45.24 o 4 4 0 7584.99 7563.97 429.06 o 6 4 0 5929.01 6452.91 500.80 o 8 4 0 2083.45 2533.38 146.93 o 10 4 0 1121.94 1139.11 106.41 o 12 4 0 1.16 164.57 109.82 o 1 5 0 1092.03 1188.91 51.80 o 3 5 0 1212.74 1187.81 65.81 o 5 5 0 7.17 5.40 14.22 o 7 5 0 3979.22 4652.15 153.57 o 9 5 0 1780.54 2208.75 78.01 o 11 5 0 1320.83 1203.26 43.45 o 0 6 0 297.66 2173.73 161.60 o 2 6 0 196.68 183.19 24.25 o 4 6 0 1139.07 1199.94 45.93 o 6 6 0 1596.01 1682.55 68.08 o 8 6 0 761.17 933.47 52.68 o 1 7 0 259.61 277.18 34.73 o 3 7 0 3854.78 3755.94 67.26 o 5 7 0 2781.56 2796.55 175.03 o -13 1 1 2020.48 2262.33 78.23 o -11 1 1 3883.35 4040.51 93.50 o -9 1 1 7528.94 7690.29 406.48 o -7 1 1 3052.69 2927.30 114.17 o -5 1 1 9498.41 10362.59 235.56 o -3 1 1 159835.89 165678.22 637.10 o -1 1 1 195.68 147.20 16.13 o 1 1 1 76.82 80.00 9.92 o 3 1 1 17336.46 17429.22 165.29 o 5 1 1 2460.50 2455.07 84.64 o 7 1 1 10147.42 10592.46 245.98 o 9 1 1 2683.18 2449.94 267.81 o 11 1 1 415.79 368.47 29.54 o 13 1 1 1045.60 1171.80 43.88 o -14 2 1 1652.87 1604.74 40.07 o -12 2 1 624.36 892.41 72.79 o -10 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50.47 o 2 4 1 2412.30 2344.10 120.36 o 4 4 1 2263.99 1979.95 142.29 o 6 4 1 5684.33 6455.65 422.48 o 8 4 1 10.11 0.00 24.47 o 10 4 1 3518.64 3743.77 116.09 o 12 4 1 1007.33 903.05 34.75 o -11 5 1 691.50 632.17 33.21 o -9 5 1 2758.48 3191.41 211.09 o -7 5 1 3660.19 4028.80 270.03 o -5 5 1 1879.15 1777.56 64.81 o -3 5 1 383.69 473.59 35.09 o -1 5 1 81.63 69.69 19.54 o 1 5 1 493.15 472.30 32.92 o 3 5 1 10202.76 11265.33 133.74 o 5 5 1 3979.31 4002.75 97.23 o 7 5 1 867.25 952.67 47.74 o 9 5 1 144.31 172.12 22.98 o 11 5 1 2553.10 2427.71 104.22 o -8 6 1 830.22 954.48 58.73 o -6 6 1 16.87 27.58 18.30 o -4 6 1 3.57 17.41 15.61 o -2 6 1 229.22 210.69 25.73 o 0 6 1 18960.15 20630.85 240.79 o 2 6 1 6.98 25.19 15.82 o 4 6 1 5380.68 5586.40 105.06 o 6 6 1 3231.85 3537.10 96.21 o 8 6 1 2732.24 2694.28 72.65 o -5 7 1 1726.34 1537.95 51.84 o -3 7 1 1.09 800.85 97.98 o -1 7 1 383.72 346.29 34.71 o 1 7 1 811.98 941.71 38.88 o 3 7 1 119.73 252.41 166.07 o 5 7 1 12.71 147.95 146.46 o -14 0 2 1595.51 1449.24 112.66 o -12 0 2 12374.08 12759.84 310.62 o -10 0 2 3489.87 3889.82 113.99 o -8 0 2 1951.81 2481.55 212.68 o -6 0 2 8715.50 8387.69 315.45 o -4 0 2 6598.99 7306.26 229.27 o -2 0 2 4489.31 5089.61 127.58 o 0 0 2 3492.89 3633.15 76.38 o 2 0 2 18382.12 18085.06 557.80 o 4 0 2 23716.20 22612.62 521.99 o 6 0 2 26.02 78.73 32.32 o 8 0 2 172.82 210.69 64.11 o 10 0 2 2869.95 3068.43 128.39 o 12 0 2 1680.07 1894.10 87.62 o 14 0 2 1897.63 1871.30 51.95 o -13 1 2 36.12 82.54 19.52 o -11 1 2 689.47 733.13 49.89 o -9 1 2 837.72 942.27 102.74 o -7 1 2 6128.19 5989.56 250.67 o -5 1 2 9980.88 10596.93 287.28 o -3 1 2 11801.47 12442.81 165.63 o -1 1 2 2799.57 3019.59 63.05 o 1 1 2 1687.38 1478.54 42.91 o 3 1 2 1992.92 2035.79 53.77 o 5 1 2 272.24 305.84 32.70 o 7 1 2 1732.35 1754.04 75.40 o 9 1 2 53.91 34.18 28.94 o 11 1 2 424.66 434.71 50.49 o 13 1 2 1189.52 1327.23 41.84 o -14 2 2 101.38 122.68 25.91 o -12 2 2 4998.94 5578.79 364.59 o -10 2 2 45.52 343.06 201.17 o -8 2 2 72.75 440.14 62.77 o 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55.46 31.81 o 6 4 2 250.68 311.16 34.54 o 8 4 2 642.45 675.07 81.32 o 10 4 2 1497.59 1520.15 55.82 o 12 4 2 358.73 283.67 20.35 o -11 5 2 500.11 450.81 28.50 o -9 5 2 13.03 146.40 46.13 o -7 5 2 1249.53 1181.57 72.88 o -5 5 2 40.74 11.27 21.05 o -3 5 2 6329.84 6855.94 148.41 o -1 5 2 966.97 1143.16 93.11 o 1 5 2 1439.20 1356.68 53.40 o 3 5 2 4459.67 4815.32 114.67 o 5 5 2 1398.82 1544.01 51.26 o 7 5 2 1629.84 1684.76 51.82 o 9 5 2 2806.49 2616.31 77.98 o 11 5 2 40.58 62.24 10.96 o -8 6 2 767.99 830.88 66.26 o -6 6 2 656.36 605.04 33.24 o -4 6 2 296.26 267.37 19.82 o -2 6 2 653.17 685.83 39.65 o 0 6 2 809.45 1769.28 114.99 o 2 6 2 319.86 348.28 30.68 o 4 6 2 8.70 21.23 12.53 o 6 6 2 2.98 24.79 33.45 o 8 6 2 362.66 461.12 46.19 o -5 7 2 166.63 220.75 50.27 o -3 7 2 2528.02 2542.43 48.15 o -1 7 2 386.12 414.03 34.82 o 1 7 2 1462.69 1630.61 48.89 o 3 7 2 2524.63 2525.59 79.90 o 5 7 2 783.15 817.40 44.03 o -13 1 3 122.98 99.58 16.41 o -11 1 3 16.42 37.43 13.11 o -9 1 3 9224.02 8847.49 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22.99 40.84 18.27 o 9 3 4 537.59 521.60 27.92 o 11 3 4 2648.31 2810.79 58.86 o 13 3 4 1946.71 1802.54 58.17 o -12 4 4 12803.01 11160.40 157.30 o -10 4 4 19.09 18.85 19.71 o -8 4 4 195.42 231.83 24.50 o -6 4 4 2165.57 2517.92 97.01 o -4 4 4 1736.67 1320.67 109.11 o -2 4 4 6349.02 5179.67 268.55 o 0 4 4 373.93 412.21 70.30 o 2 4 4 1841.97 1711.38 128.94 o 4 4 4 526.05 542.19 77.87 o 6 4 4 10944.04 13453.39 327.51 o 8 4 4 4403.66 4733.80 102.73 o 10 4 4 5696.87 5667.13 148.32 o 12 4 4 24.38 24.08 9.65 o -11 5 4 457.61 439.60 28.03 o -9 5 4 967.35 1206.28 100.40 o -7 5 4 678.08 645.86 49.48 o -5 5 4 4859.62 4958.17 164.47 o -3 5 4 12002.38 12433.25 244.78 o -1 5 4 169.45 148.59 21.05 o 1 5 4 2071.23 2094.41 80.46 o 3 5 4 1778.79 1823.06 55.70 o 5 5 4 115.87 129.68 22.02 o 7 5 4 962.75 953.17 47.27 o 9 5 4 63.60 51.12 14.72 o 11 5 4 14.08 13.22 9.80 o -8 6 4 452.98 493.58 54.87 o -6 6 4 16.21 45.86 21.36 o -4 6 4 1633.84 1494.67 39.33 o -2 6 4 4046.28 4464.01 94.67 o 0 6 4 174.44 235.81 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