#------------------------------------------------------------------------------ #$Date: 2019-11-13 07:34:56 +0200 (Wed, 13 Nov 2019) $ #$Revision: 227691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/18/2021813.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_2021813 _cell_angle_alpha 90.000 _cell_angle_beta 99.568 _cell_angle_gamma 90.000 _cell_length_a 13.8999 _cell_length_b 18.0445 _cell_length_c 14.4096 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file qf3036Cdsup2.hkl _cod_data_source_block Cd _shelx_title ' SIR92 run in space group P 1 21/c 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 529.44 _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 5083.96 5634.89 72.49 o 3 0 0 115957.12 111277.72 1064.64 o 4 0 0 144537.91 146054.86 1396.72 o 5 0 0 502.35 456.83 33.26 o 6 0 0 8195.15 9548.44 137.90 o 7 0 0 81262.42 83920.30 839.60 o 8 0 0 541.39 491.19 46.90 o 9 0 0 9866.15 10013.48 156.37 o 10 0 0 19190.55 19339.32 265.39 o 11 0 0 44.02 90.35 45.00 o 12 0 0 1399.12 1363.61 73.31 o 13 0 0 325.65 293.71 59.65 o 14 0 0 7550.19 7846.57 161.84 o 15 0 0 512.99 477.55 70.37 o 16 0 0 3394.47 3554.87 134.07 o 2 1 0 858.46 1110.21 22.22 o 3 1 0 41580.86 42598.46 301.55 o 4 1 0 6230.60 6497.91 88.71 o 5 1 0 142.21 101.03 18.43 o 6 1 0 56097.01 58583.56 422.78 o 7 1 0 266.20 489.33 27.29 o 8 1 0 1593.06 1517.65 45.01 o 9 1 0 1235.53 1130.06 39.87 o 10 1 0 4696.26 4820.44 80.71 o 11 1 0 1859.71 1736.92 73.63 o 12 1 0 55.97 -2.58 31.88 o 13 1 0 10069.51 10259.11 148.75 o 14 1 0 590.28 683.59 52.53 o 15 1 0 605.48 515.35 51.00 o 16 1 0 2800.34 2815.90 84.41 o 0 2 0 33164.71 20554.20 2088.01 o 1 2 0 142.48 95.64 9.93 o 2 2 0 2742.10 2733.17 36.16 o 3 2 0 1168.71 1269.10 30.83 o 4 2 0 292.41 150.08 18.31 o 5 2 0 1309.57 1352.66 38.00 o 6 2 0 3663.28 4215.85 61.59 o 7 2 0 17652.88 17910.06 158.44 o 8 2 0 51.83 47.75 22.93 o 9 2 0 2532.81 2520.10 56.60 o 10 2 0 6554.13 6536.25 98.52 o 11 2 0 56.88 32.69 31.59 o 12 2 0 3.02 -33.30 33.30 o 13 2 0 892.47 868.13 50.79 o 14 2 0 2507.28 2600.99 87.50 o 15 2 0 320.71 221.28 43.35 o 16 2 0 911.87 900.40 55.20 o 1 3 0 25.27 41.53 12.60 o 2 3 0 868.12 878.29 26.12 o 3 3 0 1644.32 1745.66 35.62 o 4 3 0 9583.20 10011.06 98.75 o 5 3 0 164.49 154.50 19.98 o 6 3 0 1579.11 1686.31 43.45 o 7 3 0 49.16 4.50 21.84 o 8 3 0 558.64 568.39 31.71 o 9 3 0 15.00 -10.63 25.45 o 10 3 0 648.58 670.25 39.59 o 11 3 0 5.13 -21.09 30.38 o 12 3 0 271.00 339.78 37.83 o 13 3 0 230.14 191.88 42.61 o 14 3 0 14.38 106.94 44.62 o 15 3 0 76.25 39.74 46.54 o 16 3 0 19.01 120.51 46.10 o 0 4 0 6399.47 6983.57 97.94 o 1 4 0 3.86 3.00 14.75 o 2 4 0 2423.32 2421.64 40.74 o 3 4 0 3834.22 3928.11 55.01 o 4 4 0 1220.72 1257.70 36.86 o 5 4 0 2417.35 2562.99 48.51 o 6 4 0 23.47 46.61 21.51 o 7 4 0 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269.95 o 8 6 0 326.84 314.40 28.77 o 9 6 0 5414.79 5559.80 89.74 o 10 6 0 14128.88 14412.14 145.85 o 11 6 0 172.51 273.12 33.84 o 12 6 0 1023.61 953.21 48.64 o 13 6 0 1329.45 1204.29 52.43 o 14 6 0 6017.35 6189.24 102.03 o 15 6 0 33.82 82.00 45.33 o 1 7 0 16549.45 16333.44 144.43 o 2 7 0 4507.51 4547.50 64.84 o 3 7 0 29618.81 30732.33 242.46 o 4 7 0 25189.28 25100.31 206.81 o 5 7 0 331.56 359.58 28.36 o 6 7 0 46797.57 48615.70 378.38 o 7 7 0 2722.98 2896.25 60.38 o 8 7 0 3024.61 3068.11 69.49 o 9 7 0 1017.88 999.13 43.76 o 10 7 0 3881.64 3739.97 75.43 o 11 7 0 2432.80 2395.59 69.85 o 12 7 0 333.40 281.69 37.51 o 13 7 0 11345.18 11504.16 148.37 o 14 7 0 1512.80 1393.86 57.09 o 15 7 0 101.74 57.24 48.22 o 0 8 0 163368.44 164570.16 1591.65 o 1 8 0 1855.00 2187.58 49.96 o 2 8 0 1921.75 1908.42 48.30 o 3 8 0 17486.90 18531.84 164.64 o 4 8 0 8971.58 8858.95 99.90 o 5 8 0 55.02 48.46 24.50 o 6 8 0 69.28 162.08 26.12 o 7 8 0 27154.95 27579.44 238.22 o 8 8 0 14.70 75.96 30.01 o 9 8 0 667.33 594.18 36.80 o 10 8 0 8004.02 7900.11 111.00 o 11 8 0 93.57 53.31 34.84 o 12 8 0 387.55 375.65 42.93 o 13 8 0 1027.21 1019.86 51.29 o 14 8 0 3107.24 3255.02 90.96 o 15 8 0 57.00 12.87 47.90 o 1 9 0 152.37 74.18 23.69 o 2 9 0 3329.38 3136.30 59.46 o 3 9 0 1460.37 1772.29 49.63 o 4 9 0 82.22 67.14 24.25 o 5 9 0 1815.44 1814.78 52.77 o 6 9 0 4398.59 4306.32 72.64 o 7 9 0 2.10 29.82 31.64 o 8 9 0 1220.64 1199.20 51.77 o 9 9 0 119.27 142.29 32.74 o 10 9 0 847.56 818.62 44.40 o 11 9 0 246.35 219.18 36.95 o 12 9 0 727.39 635.26 44.15 o 13 9 0 1826.47 1776.25 60.40 o 14 9 0 308.64 266.26 48.32 o 15 9 0 110.95 51.00 45.52 o 0 10 0 13293.35 13526.30 190.93 o 1 10 0 151.55 127.77 25.60 o 2 10 0 1595.98 1581.20 47.69 o 3 10 0 575.33 587.95 32.77 o 4 10 0 2720.65 2817.76 61.51 o 5 10 0 0.37 7.24 28.22 o 6 10 0 11.45 14.46 32.13 o 7 10 0 116.95 139.61 34.67 o 8 10 0 1039.20 945.41 44.52 o 9 10 0 780.75 815.84 46.33 o 10 10 0 146.39 126.69 37.30 o 11 10 0 539.28 521.40 44.66 o 12 10 0 463.19 401.62 44.24 o 13 10 0 11.76 -15.28 43.64 o 14 10 0 92.76 121.81 47.09 o 1 11 0 284.71 195.22 28.01 o 2 11 0 803.72 694.74 35.68 o 3 11 0 1109.06 927.24 38.89 o 4 11 0 5254.52 5360.29 88.12 o 5 11 0 2453.73 2577.81 71.88 o 6 11 0 4225.80 4136.72 81.81 o 7 11 0 592.12 522.71 39.57 o 8 11 0 33.18 44.32 33.36 o 9 11 0 354.06 317.48 40.79 o 10 11 0 544.19 504.06 41.48 o 11 11 0 2791.21 2721.68 111.16 o 12 11 0 1348.71 1367.67 55.34 o 13 11 0 2636.33 2832.74 95.25 o 14 11 0 928.05 962.38 58.32 o 0 12 0 17162.91 17600.46 279.62 o 1 12 0 1042.87 958.44 52.83 o 2 12 0 3183.49 3274.33 71.66 o 3 12 0 4794.59 4878.70 92.35 o 4 12 0 587.05 486.64 43.35 o 5 12 0 51.63 34.76 32.50 o 6 12 0 28.95 -28.56 30.99 o 7 12 0 12697.82 12798.31 139.12 o 8 12 0 516.28 578.56 46.20 o 9 12 0 1233.85 1166.45 49.39 o 10 12 0 6144.13 6242.39 108.54 o 11 12 0 78.47 18.96 39.93 o 12 12 0 275.82 290.98 45.61 o 13 12 0 363.33 271.33 48.50 o 1 13 0 4217.55 4255.95 88.76 o 2 13 0 251.48 303.56 38.25 o 3 13 0 3351.92 3358.05 76.07 o 4 13 0 13780.36 13945.16 150.85 o 5 13 0 88.06 130.52 34.49 o 6 13 0 5599.26 5664.38 93.79 o 7 13 0 3816.91 3770.61 83.23 o 8 13 0 46.29 55.99 38.62 o 9 13 0 89.06 126.96 45.00 o 10 13 0 975.48 921.83 55.50 o 11 13 0 674.30 711.61 50.15 o 12 13 0 41.55 58.22 44.83 o 13 13 0 4043.84 4333.77 98.37 o 0 14 0 40449.80 40312.88 458.14 o 1 14 0 1036.68 1043.49 48.57 o 2 14 0 695.78 651.27 40.62 o 3 14 0 6317.42 6072.15 100.44 o 4 14 0 6098.55 5965.03 97.90 o 5 14 0 8.02 -1.23 36.57 o 6 14 0 918.42 924.98 60.56 o 7 14 0 8252.24 8124.39 127.23 o 8 14 0 8.57 72.37 44.34 o 9 14 0 490.23 483.17 52.51 o 10 14 0 4078.53 4330.30 109.33 o 11 14 0 218.29 218.54 46.16 o 12 14 0 269.41 276.46 50.91 o 1 15 0 1078.17 973.88 45.84 o 2 15 0 2577.42 2626.22 73.79 o 3 15 0 2313.27 2198.45 78.10 o 4 15 0 102.48 156.86 42.13 o 5 15 0 3146.63 3136.87 88.69 o 6 15 0 6333.49 6413.49 114.78 o 7 15 0 62.85 73.11 46.04 o 8 15 0 1629.34 1670.94 79.84 o 9 15 0 989.73 1060.56 55.64 o 10 15 0 911.59 762.68 52.77 o 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586.76 26.69 o -1 3 1 1147.35 1012.21 24.65 o 0 3 1 10101.72 10365.62 86.93 o 1 3 1 204.93 242.58 16.48 o 2 3 1 5978.48 6399.14 69.45 o 3 3 1 20298.33 19700.00 159.57 o 4 3 1 13.49 27.31 18.49 o 5 3 1 3656.38 3433.61 58.25 o 6 3 1 41736.52 43847.06 342.26 o 7 3 1 7869.05 7895.87 97.49 o 8 3 1 261.48 218.22 28.44 o 9 3 1 174.47 227.41 30.95 o 10 3 1 18532.75 19008.12 255.56 o 11 3 1 1382.69 1373.65 52.11 o 12 3 1 1448.30 1359.44 60.48 o 13 3 1 12404.72 13115.28 182.16 o 14 3 1 195.54 275.31 44.08 o 15 3 1 332.52 336.00 46.49 o 16 3 1 1277.82 1212.50 69.40 o -16 4 1 210.08 230.92 52.44 o -15 4 1 293.58 250.29 40.75 o -14 4 1 1457.79 1423.25 58.04 o -13 4 1 14875.67 15089.91 161.74 o -12 4 1 857.40 784.60 44.78 o -11 4 1 6396.44 6483.69 92.52 o -10 4 1 18338.32 18323.08 184.73 o -9 4 1 613.89 672.75 33.47 o -8 4 1 10664.72 11295.38 114.42 o -7 4 1 10165.73 10112.57 103.72 o -6 4 1 23265.95 23797.67 192.39 o -5 4 1 897.99 867.09 30.33 o -4 4 1 1420.49 1428.45 36.45 o -3 4 1 21286.81 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