#------------------------------------------------------------------------------ #$Date: 2017-07-29 08:49:00 +0300 (Sat, 29 Jul 2017) $ #$Revision: 199398 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/81/2108126.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_2108126 _cell_angle_alpha 90.000 _cell_angle_beta 94.215 _cell_angle_gamma 90.000 _cell_length_a 10.9131 _cell_length_b 11.3385 _cell_length_c 17.4385 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.7886 _cod_data_source_file ao50213sup4.hkl _cod_data_source_block 3 _shelx_title ' Cd89 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 270.88 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 11059.69 10640.72 82.70 o 3 0 0 41.15 78.54 6.04 o 4 0 0 49.02 32.01 5.00 o 5 0 0 17895.97 17770.47 143.67 o 6 0 0 12467.35 12556.90 142.94 o 7 0 0 2281.67 2387.89 39.93 o 8 0 0 6802.17 6797.50 72.26 o 9 0 0 1209.80 1266.07 26.02 o 10 0 0 8331.52 8311.37 81.68 o 11 0 0 5570.25 5630.80 66.60 o 12 0 0 755.75 652.28 39.95 o 13 0 0 6516.68 6511.77 197.69 o 1 1 0 20509.52 18260.56 278.12 o 2 1 0 3540.89 3426.70 20.36 o 3 1 0 3087.66 3130.07 21.82 o 4 1 0 6167.40 5856.41 36.38 o 5 1 0 3186.08 3167.27 24.28 o 6 1 0 1791.16 1643.47 18.25 o 7 1 0 6905.36 6978.09 47.48 o 8 1 0 415.79 400.18 16.95 o 9 1 0 6867.68 7113.53 52.06 o 10 1 0 10811.44 10930.27 74.61 o 11 1 0 1577.90 1563.49 24.33 o 12 1 0 1096.77 1065.08 40.77 o 13 1 0 254.60 288.20 33.68 o 0 2 0 28485.57 26022.31 344.16 o 1 2 0 373.68 356.37 4.05 o 2 2 0 3397.35 3427.33 24.28 o 3 2 0 8972.93 8655.90 46.75 o 4 2 0 227.07 243.26 5.90 o 5 2 0 6004.80 5756.36 37.71 o 6 2 0 760.90 702.79 11.67 o 7 2 0 27.73 28.88 5.79 o 8 2 0 5043.56 5104.06 56.79 o 9 2 0 4243.53 4225.88 37.52 o 10 2 0 1034.02 1026.40 22.45 o 11 2 0 5193.95 5235.15 47.55 o 12 2 0 94.84 104.93 18.25 o 13 2 0 2202.39 2169.99 67.04 o 1 3 0 2374.72 2344.10 15.15 o 2 3 0 37.14 38.12 2.06 o 3 3 0 482.81 509.22 6.53 o 4 3 0 358.97 360.82 6.57 o 5 3 0 77.91 59.64 4.31 o 6 3 0 271.45 255.11 8.10 o 7 3 0 849.10 886.95 15.32 o 8 3 0 171.22 148.45 8.97 o 9 3 0 175.95 170.95 11.10 o 10 3 0 645.70 656.58 18.03 o 11 3 0 268.17 240.05 16.80 o 12 3 0 341.81 297.72 22.27 o 13 3 0 0.44 0.17 31.06 o 0 4 0 1197.10 1363.96 15.86 o 1 4 0 372.54 405.25 5.68 o 2 4 0 960.99 1079.76 9.82 o 3 4 0 41.94 45.19 2.78 o 4 4 0 363.22 368.79 6.83 o 5 4 0 105.22 100.30 4.90 o 6 4 0 169.78 201.93 8.21 o 7 4 0 16.01 5.00 5.42 o 8 4 0 7.62 0.13 6.38 o 9 4 0 667.09 649.81 16.75 o 10 4 0 849.62 807.61 19.65 o 11 4 0 1.52 -12.41 12.41 o 12 4 0 21.75 33.78 23.88 o 13 4 0 31.35 20.10 36.71 o 1 5 0 13962.22 13363.33 81.40 o 2 5 0 1771.43 1721.15 16.01 o 3 5 0 432.54 450.36 8.42 o 4 5 0 5371.49 5236.27 32.45 o 5 5 0 969.38 962.69 14.06 o 6 5 0 2922.38 2913.37 23.99 o 7 5 0 5334.49 5784.99 44.50 o 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10880.96 71.63 o 4 8 0 680.85 701.49 12.99 o 5 8 0 633.87 644.14 11.26 o 6 8 0 2210.32 2207.69 22.69 o 7 8 0 571.05 576.93 14.69 o 8 8 0 4538.48 4562.47 41.79 o 9 8 0 204.08 205.93 14.64 o 10 8 0 825.30 789.40 23.07 o 11 8 0 3778.97 3740.30 56.78 o 1 9 0 1033.02 1104.16 16.16 o 2 9 0 4045.54 4001.36 34.24 o 3 9 0 185.32 178.19 8.38 o 4 9 0 1187.75 1203.91 19.48 o 5 9 0 4.93 12.70 7.07 o 6 9 0 1288.26 1302.48 23.59 o 7 9 0 6533.50 6637.03 48.77 o 8 9 0 221.05 216.11 13.27 o 9 9 0 837.93 826.86 24.92 o 10 9 0 653.42 677.03 27.17 o 0 10 0 2636.35 2704.72 36.56 o 1 10 0 89.31 99.74 8.25 o 2 10 0 58.68 77.93 7.36 o 3 10 0 2647.69 2593.22 28.68 o 4 10 0 547.74 530.62 23.96 o 5 10 0 9.88 5.32 9.64 o 6 10 0 2.32 4.95 9.29 o 7 10 0 42.01 19.64 11.08 o 8 10 0 233.32 238.38 14.12 o 9 10 0 4.14 -17.49 17.49 o 1 11 0 1426.24 1376.61 24.58 o 2 11 0 9.68 5.37 7.52 o 3 11 0 241.74 247.22 11.98 o 4 11 0 89.25 92.77 10.20 o 5 11 0 207.24 222.03 15.70 o 6 11 0 87.89 89.59 15.26 o 7 11 0 221.46 206.06 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13846.20 85.30 o 4 1 1 1223.88 1230.12 13.14 o 5 1 1 16247.19 16589.84 91.93 o 6 1 1 11.50 8.52 3.90 o 7 1 1 957.78 1001.57 15.80 o 8 1 1 1963.31 2096.04 23.73 o 9 1 1 36.57 30.22 7.99 o 10 1 1 3118.79 3066.70 33.02 o 11 1 1 168.03 167.98 11.62 o 12 1 1 153.81 179.77 28.21 o 13 1 1 673.95 639.62 36.36 o -13 2 1 1678.78 1684.11 72.73 o -12 2 1 3056.39 2844.50 53.78 o -11 2 1 84.74 90.83 11.74 o -10 2 1 3504.82 3620.77 36.67 o -9 2 1 3694.96 3776.07 34.53 o -8 2 1 46.06 45.09 6.61 o -7 2 1 673.17 605.43 11.90 o -6 2 1 1776.11 1904.06 19.92 o -5 2 1 15768.73 15853.19 87.68 o -4 2 1 9829.69 9945.02 54.36 o -3 2 1 2882.68 2902.10 18.94 o -1 2 1 7191.70 6846.10 42.39 o 0 2 1 1690.77 1700.31 12.97 o 1 2 1 6023.78 5809.52 29.43 o 2 2 1 1340.64 1269.89 9.58 o 3 2 1 7625.24 7544.51 43.25 o 4 2 1 41478.91 40795.67 216.90 o 5 2 1 45.62 48.20 4.05 o 6 2 1 2401.02 2195.94 20.82 o 7 2 1 148.45 132.50 7.24 o 8 2 1 4857.02 4956.49 41.27 o 9 2 1 2116.63 2057.63 28.34 o 10 2 1 1001.33 969.33 20.62 o 11 2 1 1125.15 1135.48 24.13 o 12 2 1 1832.70 1856.64 41.50 o 13 2 1 13.81 46.08 26.49 o -13 3 1 856.41 741.34 43.03 o -12 3 1 1470.83 1404.84 45.51 o -11 3 1 7190.26 7254.87 58.64 o -10 3 1 21.86 27.83 9.16 o -9 3 1 6908.43 7083.82 60.73 o -8 3 1 4123.65 4116.06 35.15 o -7 3 1 4.47 7.38 6.57 o -6 3 1 26410.26 26913.58 181.57 o -5 3 1 4823.95 4828.41 31.88 o -4 3 1 15190.92 15073.11 79.36 o -3 3 1 22193.75 20679.69 103.89 o -2 3 1 1481.88 1468.44 12.01 o -1 3 1 5935.84 5595.83 35.67 o 0 3 1 4294.84 4229.17 34.44 o 1 3 1 64.02 71.26 2.09 o 2 3 1 3987.00 3641.99 20.99 o 3 3 1 10121.54 9970.45 53.77 o 4 3 1 2381.43 2274.08 18.28 o 5 3 1 39979.45 39651.09 285.55 o 6 3 1 122.27 108.99 6.53 o 7 3 1 5729.02 5915.44 42.84 o 8 3 1 4821.41 4939.82 39.89 o 9 3 1 9.95 11.29 7.46 o 10 3 1 6700.54 6794.92 53.78 o 11 3 1 4752.66 4772.35 45.67 o 12 3 1 7.36 32.40 17.65 o 13 3 1 2823.50 2777.71 76.56 o -13 4 1 4175.62 3882.22 115.91 o -12 4 1 1152.72 1150.00 37.26 o -11 4 1 620.67 587.08 20.59 o -10 4 1 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503.01 509.36 14.99 o 7 9 1 205.03 192.74 10.64 o 8 9 1 978.65 984.31 20.36 o 9 9 1 33.36 23.41 15.01 o 10 9 1 2189.54 2141.85 47.64 o -9 10 1 1802.97 1790.10 49.49 o -8 10 1 584.53 619.02 18.62 o -7 10 1 7355.45 7423.51 51.28 o -6 10 1 27.68 36.27 15.16 o -5 10 1 7353.92 7606.15 62.03 o -4 10 1 2224.67 2328.52 26.86 o -3 10 1 735.44 733.13 15.44 o -2 10 1 5811.74 5929.60 45.58 o -1 10 1 4741.98 4814.83 39.03 o 0 10 1 1610.21 1681.15 24.57 o 1 10 1 11636.68 11416.96 77.19 o 2 10 1 291.68 293.98 14.73 o 3 10 1 4208.15 4284.49 38.09 o 4 10 1 6907.89 6959.59 56.01 o 5 10 1 78.03 75.18 13.05 o 6 10 1 5130.78 5244.19 47.52 o 7 10 1 790.16 842.94 23.39 o 8 10 1 545.86 561.74 15.03 o 9 10 1 3823.84 3832.48 64.50 o -8 11 1 1904.86 1846.96 33.64 o -7 11 1 347.09 364.03 20.97 o -6 11 1 4021.20 4077.15 42.32 o -5 11 1 1990.39 2017.81 31.49 o -4 11 1 1520.28 1529.63 30.70 o -3 11 1 3652.52 3599.63 34.40 o -2 11 1 1131.47 1157.86 17.88 o -1 11 1 673.48 724.04 14.43 o 0 11 1 2866.44 2861.04 32.50 o 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