#------------------------------------------------------------------------------ #$Date: 2023-07-05 05:05:30 +0300 (Wed, 05 Jul 2023) $ #$Revision: 284807 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312138.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_2312138 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9868 _cell_length_b 25.9590 _cell_length_c 8.0508 _exptl_crystal_F_000 1646.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file ra5132II-Mg0.74CoGa0.52sup3.hkl _cod_data_source_block II-Mg0.74CoGa0.52 _shelx_title ' 63 in Cmcm New: Cmcm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 969.59 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, 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' '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, y, z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -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 42688.42 40892.30 1245.14 o 4 0 0 736534.81 1289329.50 401238.56 o 6 0 0 6505.20 8473.02 2261.99 o 1 1 0 2.05 -0.21 24.34 o 3 1 0 3.60 -37.82 60.80 o 5 1 0 6.88 143.37 521.34 o 2 2 0 11.85 -5.58 57.42 o 4 2 0 2.66 -153.15 230.70 o 6 2 0 193.89 -30.07 377.97 o 1 3 0 89157.55 91519.53 4291.97 o 3 3 0 79201.99 82415.11 3238.92 o 5 3 0 7728.85 7099.58 1066.05 o 0 4 0 52.64 -58.02 61.83 o 2 4 0 20.46 -5.61 40.07 o 4 4 0 0.66 -136.72 140.53 o 6 4 0 22.24 57.09 501.79 o 1 5 0 47.69 79.99 47.28 o 3 5 0 28.61 -0.18 100.07 o 5 5 0 79.41 354.26 146.31 o 0 6 0 91728.86 101637.43 4129.46 o 2 6 0 52739.95 57543.48 1918.65 o 4 6 0 27726.55 25783.45 1416.97 o 6 6 0 11025.08 9935.76 1346.67 o 1 7 0 31.33 8.21 40.70 o 3 7 0 95.16 56.53 86.15 o 5 7 0 8.99 -207.95 207.95 o 0 8 0 29.23 14.94 72.99 o 2 8 0 11.38 26.93 41.14 o 4 8 0 0.15 83.14 248.94 o 6 8 0 9.82 159.01 200.58 o 1 9 0 45393.57 47777.19 1452.30 o 3 9 0 26255.51 26899.21 1016.79 o 5 9 0 9765.23 9241.87 1244.24 o 0 10 0 2.64 -29.61 29.61 o 2 10 0 2.88 -34.08 66.20 o 4 10 0 22.15 -49.52 173.81 o 1 11 0 0.18 -28.91 41.74 o 3 11 0 1.01 -58.23 91.92 o 5 11 0 5.71 -47.41 300.40 o 0 12 0 52446.04 55830.84 1592.97 o 2 12 0 79293.72 78672.24 2830.21 o 4 12 0 21485.80 18351.32 1300.81 o 1 13 0 41.23 56.79 31.32 o 3 13 0 1.43 21.71 64.34 o 5 13 0 116.40 85.07 290.85 o 0 14 0 21.89 -20.19 37.81 o 2 14 0 6.35 -29.65 30.92 o 4 14 0 0.21 41.31 163.46 o 1 15 0 77275.17 80605.09 2437.54 o 3 15 0 26898.98 27769.61 1003.51 o 5 15 0 36421.71 36324.89 2462.33 o 0 16 0 23.36 68.96 63.08 o 2 16 0 13.07 78.76 40.70 o 4 16 0 44.83 283.73 161.66 o 1 17 0 16.84 13.49 53.46 o 3 17 0 0.05 -76.17 76.17 o 5 17 0 10.11 -116.00 116.00 o 0 18 0 23588.73 26798.11 1312.48 o 2 18 0 693214.31 725586.75 15175.42 o 4 18 0 9330.65 8207.43 837.35 o 1 19 0 22.48 -9.46 70.54 o 3 19 0 34.70 31.51 91.53 o 5 19 0 0.01 302.25 291.95 o 0 20 0 105.90 47.93 121.64 o 2 20 0 12.55 -7.93 69.48 o 4 20 0 1.31 -255.60 255.60 o 1 21 0 24629.17 27180.76 1366.61 o 3 21 0 6774.96 6762.79 748.16 o 0 22 0 35.99 -36.56 120.64 o 2 22 0 37.48 154.11 169.82 o 4 22 0 0.18 104.92 311.50 o 1 23 0 15.26 36.28 100.31 o 3 23 0 16.07 83.17 235.35 o 0 24 0 18275.65 17540.33 1556.96 o 2 24 0 7482.58 6967.68 747.53 o 4 24 0 9303.68 10750.08 1186.98 o 1 25 0 70.57 -232.62 232.62 o 3 25 0 5.37 -46.39 139.78 o 0 26 0 0.29 47.77 309.23 o 2 26 0 14.73 0.99 191.53 o 1 27 0 9982.10 9941.84 1123.55 o 3 27 0 6201.53 6819.42 861.63 o 0 28 0 24.24 293.07 284.44 o 2 28 0 7.49 -27.72 166.44 o 1 29 0 17.93 77.17 209.06 o 0 30 0 32668.85 34383.55 2984.57 o 2 30 0 9119.79 9960.39 1163.83 o 1 31 0 17.04 88.75 212.89 o 0 32 0 11.47 -102.71 419.89 o 1 1 1 30.60 28.69 23.43 o 3 1 1 8.09 -36.94 75.14 o 5 1 1 59.68 105.88 349.30 o 0 2 1 0.15 15.93 22.75 o 2 2 1 1.05 15.55 31.11 o 4 2 1 18.68 117.41 80.94 o 6 2 1 0.02 10.98 216.72 o 1 3 1 36827.47 37790.77 695.01 o 3 3 1 9655.21 10108.79 441.80 o 5 3 1 14000.16 13454.21 1049.74 o 0 4 1 3.30 -17.31 17.31 o 2 4 1 8.25 -30.31 30.31 o 4 4 1 38.17 89.08 127.40 o 6 4 1 1.31 -116.70 205.40 o 1 5 1 5.94 41.94 19.14 o 3 5 1 1.28 18.41 41.27 o 5 5 1 0.70 54.70 112.20 o 0 6 1 39430.76 38747.72 783.95 o 2 6 1 510147.75 482368.75 9159.27 o 4 6 1 13078.61 12038.16 590.07 o 6 6 1 102913.20 103063.45 3158.79 o 1 7 1 0.17 -24.07 24.07 o 3 7 1 6.02 -2.61 44.66 o 5 7 1 8.72 -148.83 148.83 o 0 8 1 40.66 476.98 457.69 o 2 8 1 13.79 14369.13 17866.96 o 4 8 1 7.57 -112.65 152.00 o 6 8 1 17.75 4438.07 7857.94 o 1 9 1 1.88 45.89 29.52 o 3 9 1 5648.21 5675.78 331.99 o 5 9 1 2508.60 1830.86 376.31 o 0 10 1 19.37 6.36 27.27 o 2 10 1 0.74 29.21 55.84 o 4 10 1 3.59 58.19 83.16 o 1 11 1 0.23 -23.59 40.73 o 3 11 1 25.52 -54.80 54.80 o 5 11 1 1.96 -57.67 125.18 o 0 12 1 498463.75 457811.53 5877.15 o 2 12 1 10168.94 10359.10 339.24 o 4 12 1 192952.25 184512.31 3414.78 o 1 13 1 33.10 46.28 28.98 o 3 13 1 2.05 -31.93 75.67 o 5 13 1 68.99 60.17 179.75 o 0 14 1 11.90 -74.96 74.96 o 2 14 1 19.21 52.71 50.06 o 4 14 1 0.18 -123.28 123.28 o 1 15 1 8790.52 8267.63 348.63 o 3 15 1 11845.93 11638.29 578.00 o 5 15 1 903.21 725.58 239.07 o 0 16 1 23.37 -1.39 38.21 o 2 16 1 1.35 21.18 53.29 o 4 16 1 16.06 -33.53 147.02 o 1 17 1 0.12 27.90 47.32 o 3 17 1 11.63 13.55 88.26 o 5 17 1 51.02 36.90 222.56 o 0 18 1 5282.20 4893.52 306.11 o 2 18 1 2.92 18.02 74.99 o 4 18 1 2529.90 2769.38 344.18 o 1 19 1 1.36 44.09 63.23 o 3 19 1 89.45 111.28 92.94 o 5 19 1 12.22 125.14 483.24 o 0 20 1 5.17 -24.39 50.09 o 2 20 1 0.10 -39.58 66.69 o 4 20 1 2.97 -154.71 154.71 o 1 21 1 11179.62 11426.83 538.66 o 3 21 1 12376.69 13535.26 899.55 o 0 22 1 2.20 -29.39 56.41 o 2 22 1 14.76 17.08 76.39 o 4 22 1 0.11 61.87 68.85 o 1 23 1 29.70 79.86 105.08 o 3 23 1 7.95 -98.06 142.40 o 0 24 1 176821.02 173439.95 3488.41 o 2 24 1 13218.87 13612.71 753.30 o 4 24 1 91882.20 97807.34 2630.40 o 1 25 1 10.67 49.02 159.88 o 3 25 1 18.79 243.46 148.74 o 0 26 1 24.58 -294.45 366.10 o 2 26 1 43.32 96.48 126.42 o 1 27 1 2478.98 2547.04 356.24 o 3 27 1 2.42 51.80 183.30 o 0 28 1 10.16 -130.99 204.90 o 2 28 1 0.46 103.28 143.40 o 1 29 1 0.28 171.90 88.61 o 0 30 1 931.41 1150.90 368.79 o 2 30 1 85498.49 95145.86 2899.49 o 1 31 1 13.82 -11.62 176.34 o 0 32 1 57.04 -177.10 177.10 o 0 0 2 193877.06 198520.02 3414.39 o 2 0 2 411024.09 431364.47 6579.03 o 4 0 2 65154.79 67139.95 2112.72 o 6 0 2 77278.38 83928.31 4342.87 o 1 1 2 7.13 21.03 16.99 o 3 1 2 22.42 76.30 65.19 o 5 1 2 0.60 150.83 171.08 o 0 2 2 4.17 -14.89 14.89 o 2 2 2 6.65 -14.96 29.21 o 4 2 2 2.03 -43.70 91.84 o 6 2 2 19.64 -180.03 180.03 o 1 3 2 9035.96 9132.53 291.69 o 3 3 2 10.58 97.53 43.41 o 5 3 2 7725.58 8121.60 798.37 o 0 4 2 18.09 -31.01 31.01 o 2 4 2 24.15 0.64 23.52 o 4 4 2 31.11 -68.05 157.42 o 6 4 2 76.66 11.79 231.15 o 1 5 2 4.49 9.82 23.38 o 3 5 2 1.46 25.69 70.44 o 5 5 2 19.80 -34.44 133.43 o 0 6 2 8607.62 9211.08 371.90 o 2 6 2 278073.19 272682.66 3348.23 o 4 6 2 2596.61 2815.30 313.57 o 1 7 2 32.41 17.96 22.55 o 3 7 2 44.05 -1.26 81.18 o 5 7 2 6.17 -136.91 211.60 o 0 8 2 9.13 32.03 20.36 o 2 8 2 1.01 -5.41 29.62 o 4 8 2 1.84 -57.30 57.30 o 1 9 2 398591.91 436356.16 7191.05 o 3 9 2 230913.00 250284.36 5335.60 o 5 9 2 105004.63 114399.05 6492.22 o 0 10 2 9.70 17.64 28.95 o 2 10 2 27.08 48.46 41.92 o 4 10 2 2.95 -32.37 73.39 o 1 11 2 35.03 34.63 24.97 o 3 11 2 1.66 -26.69 69.04 o 5 11 2 21.35 75.92 212.45 o 0 12 2 272005.91 278969.03 6827.02 o 2 12 2 25.56 -10.36 47.95 o 4 12 2 107804.49 106954.10 4086.84 o 1 13 2 6.08 0.75 39.08 o 3 13 2 31.69 -21.90 81.24 o 5 13 2 33.96 -127.87 250.56 o 0 14 2 0.22 -30.30 44.21 o 2 14 2 1.44 -11.37 47.18 o 4 14 2 7.01 -76.73 122.07 o 1 15 2 11.17 69.36 54.92 o 3 15 2 2629.86 2301.74 223.89 o 5 15 2 1549.68 1661.61 363.73 o 0 16 2 27.04 9.86 84.04 o 2 16 2 9.54 197.37 180.06 o 4 16 2 31.99 128.35 204.09 o 1 17 2 18.79 16.73 43.27 o 3 17 2 0.38 49.74 115.92 o 5 17 2 11.09 -40.35 194.17 o 0 18 2 227668.45 248539.17 6589.56 o 2 18 2 59287.79 71072.07 6070.27 o 4 18 2 101298.12 106220.91 2665.26 o 1 19 2 1.26 18.14 78.02 o 3 19 2 8.87 -113.82 113.82 o 0 20 2 46.83 101.27 131.95 o 2 20 2 6.05 -29.81 78.71 o 4 20 2 11.20 -27.38 165.61 o 1 21 2 2628.03 2543.91 241.14 o 3 21 2 7542.70 7015.91 661.63 o 0 22 2 0.26 -3.65 111.43 o 2 22 2 1.25 19.68 91.85 o 4 22 2 15.65 35.36 180.23 o 1 23 2 14.65 118.63 89.56 o 3 23 2 14.56 -55.41 133.94 o 0 24 2 99661.62 96696.19 2604.02 o 2 24 2 7333.02 7250.12 507.96 o 4 24 2 51685.04 52905.64 1991.05 o 1 25 2 2.78 258.00 314.02 o 3 25 2 22.09 146.08 221.86 o 0 26 2 1.30 -128.76 157.30 o 2 26 2 20.38 -9.53 118.10 o 1 27 2 92378.16 94789.37 2309.65 o 3 27 2 68632.72 71580.45 2367.23 o 0 28 2 49.41 -3.79 170.53 o 2 28 2 24.13 75.88 112.51 o 1 29 2 21.17 53.63 224.21 o 0 30 2 1519.09 1310.65 395.67 o 2 30 2 48320.57 51166.12 2003.34 o 1 31 2 40.72 175.43 78.71 o 1 1 3 53.38 19.26 20.71 o 3 1 3 16.08 -21.20 90.30 o 5 1 3 39.92 77.33 173.64 o 0 2 3 0.14 -10.03 22.58 o 2 2 3 0.95 -6.54 28.84 o 4 2 3 13.15 94.40 89.42 o 1 3 3 165544.58 166540.03 1384.92 o 3 3 3 75440.75 72356.66 1264.58 o 5 3 3 53815.68 52888.17 2051.76 o 0 4 3 15.98 -7.66 31.27 o 2 4 3 3.09 28.82 40.08 o 4 4 3 25.63 -48.62 79.04 o 1 5 3 31.08 32.19 19.46 o 3 5 3 0.98 -11.54 56.14 o 5 5 3 6.01 60.55 164.25 o 0 6 3 168464.52 161770.75 2749.39 o 2 6 3 186179.33 172780.41 1665.25 o 4 6 3 63574.16 63279.33 1531.18 o 1 7 3 0.73 -26.31 26.31 o 3 7 3 1.81 -26.28 37.46 o 5 7 3 3.87 -66.33 150.64 o 0 8 3 30.28 164.29 315.55 o 2 8 3 28.38 23.23 29.72 o 4 8 3 29.57 55.88 80.01 o 1 9 3 2.02 77.78 39.39 o 3 9 3 4441.83 4751.99 345.10 o 5 9 3 2341.35 2205.16 373.58 o 0 10 3 43.55 181.59 93.82 o 2 10 3 45.39 110.44 88.04 o 4 10 3 21.72 82.02 147.40 o 1 11 3 5.37 35.77 54.38 o 3 11 3 37.07 -13.19 74.72 o 5 11 3 0.08 37.17 321.77 o 0 12 3 181192.89 166619.88 3330.20 o 2 12 3 74919.49 71532.36 1273.05 o 4 12 3 77156.69 74852.18 2060.92 o 1 13 3 0.88 -36.44 36.44 o 3 13 3 16.09 15.71 105.45 o 5 13 3 78.14 77.94 153.45 o 0 14 3 3.44 -23.95 56.53 o 2 14 3 22.91 -24.91 38.89 o 4 14 3 7.15 -76.16 167.65 o 1 15 3 71604.51 67983.86 1202.05 o 3 15 3 60641.35 57306.94 1755.68 o 5 15 3 16403.24 14172.84 1372.17 o 0 16 3 6.79 4.75 46.67 o 2 16 3 0.07 -61.31 61.31 o 4 16 3 6.24 -43.00 229.36 o 1 17 3 48.91 902.66 597.79 o 3 17 3 50.84 474.09 171.28 o 0 18 3 5004.47 4691.44 450.53 o 2 18 3 5.33 46.58 93.01 o 4 18 3 2514.22 2647.64 213.89 o 1 19 3 52.20 76.62 57.41 o 3 19 3 31.19 -155.68 155.68 o 0 20 3 0.72 6.05 118.41 o 2 20 3 6.74 -46.00 101.86 o 4 20 3 0.31 -125.25 125.25 o 1 21 3 58251.11 55392.53 1257.97 o 3 21 3 49122.07 48367.42 2701.26 o 0 22 3 50.20 -152.76 156.76 o 2 22 3 53.98 49.45 82.35 o 4 22 3 2.23 197.32 207.16 o 1 23 3 15.10 -70.06 102.81 o 3 23 3 0.26 -119.71 157.42 o 0 24 3 69851.00 68821.89 2867.57 o 2 24 3 49586.43 47767.42 1613.16 o 1 25 3 19.71 -84.06 84.06 o 3 25 3 28.81 59.51 117.98 o 0 26 3 0.29 13.04 202.38 o 2 26 3 11.02 -69.26 124.52 o 1 27 3 1839.72 1936.03 310.19 o 0 28 3 0.07 -2.95 185.70 o 2 28 3 3.45 76.95 188.06 o 1 29 3 12.46 62.82 175.06 o 0 30 3 15034.33 14181.16 1277.01 o 0 0 4 940110.62 981745.81 15255.72 o 2 0 4 165.24 21.16 90.75 o 4 0 4 365577.94 398758.97 9387.78 o 1 1 4 0.92 10.41 19.65 o 3 1 4 0.22 16.00 57.19 o 5 1 4 20.83 -153.92 153.92 o 0 2 4 3.78 -21.58 68.69 o 2 2 4 9.03 43.29 40.73 o 4 2 4 14.92 -47.48 82.34 o 1 3 4 111999.97 116140.66 1042.90 o 3 3 4 101069.41 107108.90 1371.88 o 5 3 4 18037.91 16055.21 1183.06 o 0 4 4 0.52 -39.18 39.18 o 2 4 4 1.15 9.21 40.89 o 4 4 4 1.98 145.53 123.49 o 1 5 4 0.04 -21.16 22.49 o 3 5 4 1.91 -30.29 46.51 o 5 5 4 48.97 439.25 238.51 o 0 6 4 111763.43 113792.82 2139.59 o 2 6 4 8894.97 7925.36 292.98 o 4 6 4 43697.02 46565.49 1426.51 o 1 7 4 17.52 24.40 24.16 o 3 7 4 13.42 9.05 66.00 o 5 7 4 8.45 -133.71 133.71 o 0 8 4 25.18 33.01 52.78 o 2 8 4 6.58 6.21 38.60 o 4 8 4 3.92 -114.49 167.45 o 1 9 4 99.53 41.92 43.74 o 3 9 4 68.46 162.42 74.16 o 5 9 4 125.15 539.55 399.79 o 0 10 4 0.16 -20.87 68.95 o 2 10 4 0.08 1.60 54.73 o 4 10 4 24.78 11.98 82.66 o 1 11 4 41.25 31.85 60.24 o 3 11 4 6.61 46.51 50.66 o 5 11 4 2.62 -125.79 291.27 o 0 12 4 8360.61 7676.62 448.14 o 2 12 4 100553.88 100612.51 1325.56 o 4 12 4 4282.19 4432.03 446.26 o 1 13 4 0.11 65.25 54.30 o 3 13 4 4.80 -59.42 68.10 o 5 13 4 77.38 31.42 361.33 o 0 14 4 0.05 -7.69 82.23 o 2 14 4 0.22 -39.77 39.77 o 4 14 4 0.89 160.64 203.40 o 1 15 4 97062.37 96633.29 1606.41 o 3 15 4 42732.27 41164.23 1045.78 o 0 16 4 4.18 -85.29 85.29 o 2 16 4 6.87 -10.45 66.42 o 4 16 4 52.10 73.20 284.31 o 1 17 4 12.22 3.49 60.68 o 3 17 4 0.34 -80.05 194.09 o 0 18 4 97.71 130.67 172.04 o 2 18 4 342987.22 379167.81 8192.12 o 4 18 4 78.96 254.58 159.60 o 1 19 4 16.54 -19.33 77.03 o 3 19 4 35.16 21.15 136.58 o 0 20 4 28.79 30.50 157.69 o 2 20 4 0.17 -60.21 73.12 o 4 20 4 0.52 55.45 113.11 o 1 21 4 41225.54 39473.55 1150.55 o 3 21 4 16633.41 15008.63 865.77 o 0 22 4 4.34 80.30 212.16 o 2 22 4 7.84 -26.13 132.72 o 1 23 4 24.17 -140.90 143.19 o 3 23 4 7.90 -177.92 177.92 o 0 24 4 3769.51 3011.28 634.68 o 2 24 4 16074.88 14986.82 855.85 o 1 25 4 11.31 459.44 361.57 o 3 25 4 18.33 296.68 602.38 o 0 26 4 0.08 -136.75 136.75 o 2 26 4 14.95 5.11 160.28 o 1 27 4 31.30 147.34 222.85 o 0 28 4 18.11 266.10 375.37 o 1 29 4 30.87 -166.73 166.73 o 1 1 5 31.00 -0.04 46.50 o 3 1 5 7.59 53.42 80.86 o 5 1 5 38.74 7.84 323.56 o 0 2 5 21.94 15.52 48.00 o 2 2 5 34.44 25.39 47.13 o 4 2 5 38.30 20.12 111.51 o 1 3 5 4373.10 4690.58 214.12 o 3 3 5 574.74 643.30 123.84 o 5 3 5 4085.23 4081.45 630.96 o 0 4 5 23.08 6.46 40.40 o 2 4 5 5.95 -43.30 45.39 o 4 4 5 15.66 -23.64 118.59 o 1 5 5 4.40 6.73 32.43 o 3 5 5 0.01 -83.85 92.20 o 5 5 5 4.09 1.59 142.54 o 0 6 5 4582.92 4475.44 373.54 o 2 6 5 348872.41 328078.25 2527.06 o 4 6 5 2267.00 2408.20 328.87 o 1 7 5 12.77 19.78 33.92 o 3 7 5 1.25 -75.11 75.11 o 5 7 5 0.14 23.83 159.25 o 0 8 5 60.65 69.98 109.03 o 2 8 5 16.75 106.53 111.89 o 4 8 5 1.77 -58.44 101.24 o 1 9 5 4.13 19.52 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