#------------------------------------------------------------------------------ #$Date: 2017-07-25 11:46:04 +0300 (Tue, 25 Jul 2017) $ #$Revision: 199049 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/80/2108080.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_2108080 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 20.2430 _cell_length_b 20.2430 _cell_length_c 8.9330 _exptl_crystal_F_000 1245.00 _reflns_d_resolution_high 0.7988 _cod_data_source_file ps50562S_175Ksup15.hkl _cod_data_source_block 2S_175K _shelx_title ' Cl2Py_Co_175K_0m in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 292.00 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 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 0 1 0 35667.71 37273.57 342.63 o -1 2 0 6676.45 10943.20 479.08 o -2 3 0 495.86 330.47 66.81 o -1 3 0 3081.86 3604.89 52.96 o 0 3 0 63.25 56.41 27.98 o -3 4 0 828.81 862.45 48.19 o -2 4 0 3484.02 2683.84 119.27 o -1 4 0 17963.77 19630.01 594.56 o 0 4 0 10602.28 8980.66 323.07 o -4 5 0 23377.79 25369.04 923.76 o -3 5 0 3578.99 3498.38 149.58 o -2 5 0 85262.12 131441.83 4564.84 o -1 5 0 11623.64 11613.75 395.54 o 0 5 0 20173.00 22748.89 788.58 o -5 6 0 25876.17 28564.43 1018.50 o -4 6 0 1559.92 1489.40 112.95 o -3 6 0 14422.92 15525.86 504.19 o -2 6 0 2.29 5.29 18.34 o -1 6 0 17447.34 17770.77 649.72 o 0 6 0 900.81 1121.95 68.27 o -6 7 0 4019.58 3723.01 144.36 o -5 7 0 1059.79 1114.55 82.26 o -4 7 0 2398.41 2251.66 115.97 o -3 7 0 998.13 864.70 64.88 o -2 7 0 2776.79 2836.98 114.63 o -1 7 0 5907.82 5187.74 210.96 o 0 7 0 763.83 740.00 74.16 o -7 8 0 1072.72 1372.97 95.62 o -6 8 0 5322.49 4772.15 219.24 o -5 8 0 4049.55 3709.88 138.39 o -4 8 0 9099.75 8610.25 322.69 o -3 8 0 8775.20 7726.78 295.45 o -2 8 0 4368.92 4453.52 170.88 o -1 8 0 2203.97 1803.89 96.78 o 0 8 0 7147.80 7357.35 293.72 o -8 9 0 2886.41 2677.64 193.47 o -7 9 0 9073.53 8608.64 323.89 o -6 9 0 91.90 64.72 33.45 o -5 9 0 5422.21 4697.06 175.58 o -4 9 0 2484.56 2679.93 144.67 o -3 9 0 275.99 217.85 35.53 o -2 9 0 522.64 478.63 59.88 o -1 9 0 700.91 749.08 56.27 o 0 9 0 235.09 293.50 43.78 o -9 10 0 1361.57 1472.96 102.70 o -8 10 0 12701.71 12105.62 451.00 o -7 10 0 5709.61 5464.35 223.10 o -6 10 0 84.79 59.65 30.19 o -5 10 0 145.97 191.60 50.18 o -4 10 0 8165.46 7446.00 287.27 o -3 10 0 8937.78 8237.98 297.75 o -2 10 0 280.41 369.64 40.64 o -1 10 0 4173.77 4090.91 183.87 o 0 10 0 502.20 283.91 56.41 o -10 11 0 1924.87 1965.85 123.80 o -9 11 0 2026.75 1954.49 125.64 o -8 11 0 1081.73 1125.60 89.72 o -7 11 0 10841.61 12130.01 456.46 o -6 11 0 938.27 961.80 84.49 o -5 11 0 4282.58 4063.35 201.40 o -4 11 0 1129.75 1303.07 109.66 o -3 11 0 266.04 235.18 43.77 o -2 11 0 704.37 834.02 101.78 o -1 11 0 1071.80 1041.75 97.16 o 0 11 0 152.66 159.44 46.53 o -11 12 0 98.90 111.94 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60.42 39.10 o -4 14 0 746.65 599.85 82.03 o -3 14 0 344.22 369.60 69.45 o -2 14 0 1012.81 1006.85 110.78 o -1 14 0 3.73 2.98 30.19 o 0 14 0 97.77 159.29 77.02 o -14 15 0 263.90 299.79 67.93 o -13 15 0 207.76 139.51 52.39 o -12 15 0 839.60 855.72 109.92 o -11 15 0 0.25 42.14 38.44 o -10 15 0 12.23 16.64 41.20 o -9 15 0 696.56 633.92 90.87 o -8 15 0 299.04 405.47 66.47 o -7 15 0 47.04 91.46 46.28 o -6 15 0 119.36 285.78 67.04 o -5 15 0 2743.54 2861.86 221.34 o -4 15 0 13.73 12.95 42.03 o -3 15 0 0.68 21.94 44.05 o -2 15 0 1.18 12.70 35.93 o -1 15 0 315.32 322.54 62.77 o 0 15 0 194.58 174.90 56.14 o -15 16 0 658.31 706.66 107.86 o -14 16 0 2847.00 3567.29 259.96 o -13 16 0 53.15 75.41 50.95 o -12 16 0 186.56 149.95 63.26 o -11 16 0 224.55 137.69 54.30 o -10 16 0 1241.77 1251.56 162.94 o -9 16 0 246.61 248.81 71.06 o -8 16 0 31.23 41.34 49.17 o -7 16 0 791.35 824.65 112.03 o -6 16 0 3183.83 3272.61 337.72 o -5 16 0 38.36 106.40 59.56 o -4 16 0 1125.10 1331.31 138.83 o -3 16 0 6.27 43.34 49.80 o -2 16 0 394.71 217.46 63.68 o -1 16 0 1.45 21.96 47.23 o 0 16 0 46.30 219.36 80.53 o -16 17 0 132.47 119.68 74.32 o -15 17 0 419.44 582.69 117.47 o -14 17 0 460.96 542.08 101.71 o -13 17 0 1.53 34.28 52.69 o -12 17 0 76.76 78.08 52.37 o -11 17 0 48.51 142.22 66.78 o -10 17 0 284.91 267.32 76.35 o -9 17 0 73.16 79.69 51.46 o -8 17 0 6.35 16.33 46.56 o -7 17 0 395.46 406.60 82.26 o -5 17 0 70.70 111.99 59.56 o -4 17 0 3.39 12.94 49.43 o -3 17 0 146.65 13.32 55.52 o -2 17 0 241.35 299.76 83.07 o -1 17 0 17.64 43.58 50.45 o 0 17 0 30.63 123.15 69.65 o -17 18 0 4.15 106.45 69.34 o -16 18 0 489.89 438.21 95.09 o -15 18 0 260.29 322.42 86.97 o -14 18 0 372.09 333.06 117.34 o -13 18 0 267.88 221.58 117.08 o -12 18 0 209.02 248.98 82.78 o -11 18 0 1.33 23.88 50.13 o -10 18 0 1.73 13.28 47.59 o -9 18 0 18.23 54.63 50.62 o -8 18 0 1927.88 2562.95 208.56 o -7 18 0 7.14 290.67 102.40 o -6 18 0 914.84 1047.41 125.84 o -5 18 0 273.54 190.76 70.04 o -4 18 0 217.76 128.15 60.50 o -3 18 0 75.09 85.88 102.07 o -2 18 0 1086.36 1025.31 174.60 o -1 18 0 372.39 260.99 159.95 o 0 18 0 944.94 1217.94 296.70 o -18 19 0 45.58 43.03 69.82 o -17 19 0 445.22 518.20 118.32 o -16 19 0 345.48 449.79 102.43 o -15 19 0 201.32 292.96 77.45 o -14 19 0 52.04 85.06 59.35 o -13 19 0 66.00 60.04 58.90 o -12 19 0 10.08 26.88 52.35 o -11 19 0 14.58 15.27 52.49 o -10 19 0 1.47 2.76 51.03 o -9 19 0 108.64 62.99 58.42 o -8 19 0 4.10 20.89 57.18 o -7 19 0 435.33 242.50 85.84 o -6 19 0 172.53 229.84 75.51 o -5 19 0 44.60 27.89 56.59 o -4 19 0 4.28 27.53 60.78 o -3 19 0 107.41 208.75 99.25 o -2 19 0 165.49 290.35 94.80 o -1 19 0 70.38 87.61 71.93 o 0 19 0 0.38 130.57 79.63 o -19 20 0 50.59 85.20 76.85 o -18 20 0 695.53 882.86 139.42 o -17 20 0 75.24 62.98 67.15 o -16 20 0 499.81 721.23 130.41 o -15 20 0 8.44 110.15 73.49 o -14 20 0 329.94 340.15 115.15 o -13 20 0 50.78 74.03 62.21 o -12 20 0 202.91 270.21 78.57 o -11 20 0 5.42 151.42 73.57 o -10 20 0 290.75 333.84 143.94 o -9 20 0 39.62 102.87 61.34 o -8 20 0 689.97 1261.05 156.79 o -7 20 0 167.74 533.70 207.05 o -6 20 0 1118.82 1142.35 229.33 o -5 20 0 38.65 154.07 85.74 o -4 20 0 405.96 439.69 282.06 o -3 20 0 59.52 27.49 65.09 o -2 20 0 719.43 509.77 179.33 o -1 20 0 244.64 187.78 109.82 o 0 20 0 255.42 565.90 169.94 o -20 21 0 10.26 88.82 113.88 o -19 21 0 100.10 181.38 242.12 o -18 21 0 425.21 385.53 107.20 o -17 21 0 139.27 113.17 77.79 o -16 21 0 6.89 22.67 79.06 o -15 21 0 23.14 26.70 72.51 o -14 21 0 183.72 111.01 75.88 o -13 21 0 13.84 43.99 68.90 o -12 21 0 1.37 7.88 58.07 o -11 21 0 13.27 21.59 57.00 o -10 21 0 253.84 155.95 113.89 o -9 21 0 207.09 212.32 122.99 o -8 21 0 33.46 21.16 70.12 o -7 21 0 5.93 4.19 66.33 o -6 21 0 201.15 274.84 113.16 o -5 21 0 0.58 64.76 79.73 o -4 21 0 367.62 208.07 155.02 o -3 21 0 8.77 13.81 92.57 o -2 21 0 12.37 45.67 116.21 o -1 21 0 29.43 74.79 116.28 o 0 21 0 24.21 156.59 160.88 o -21 22 0 33.45 97.57 125.18 o -20 22 0 227.72 259.18 276.87 o -19 22 0 19.84 73.77 113.66 o -18 22 0 646.06 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