#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:42:46 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560878.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1560878 _cell_angle_alpha 90.000 _cell_angle_beta 90.114 _cell_angle_gamma 90.000 _cell_length_a 8.7160 _cell_length_b 8.9160 _cell_length_c 12.9440 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6950 _cod_data_source_file 2gd350i2-2a.fcf _cod_data_source_block 2gd350i2-2a _shelx_title ' 2Gd350i2-2a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.02 _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 77377.11 69401.20 2138.41 o 3 0 0 5541.62 4768.64 33.43 o 7 0 0 6888.57 6211.27 59.82 o 8 0 0 7797.92 7793.16 73.56 o 9 0 0 4078.24 2706.39 49.87 o 2 1 0 1356.51 1320.97 11.49 o 4 1 0 11676.14 13427.71 84.58 o 5 1 0 14406.80 14151.08 472.65 o 7 1 0 5834.11 6202.99 54.18 o 8 1 0 20542.99 21470.14 117.38 o 9 1 0 9.51 36.84 6.67 o 0 2 0 126.95 177.19 5.75 o 1 2 0 4126.81 4421.56 27.96 o 2 2 0 39239.86 36082.98 192.14 o 4 2 0 501.41 669.45 34.98 o 5 2 0 18079.33 18309.15 118.67 o 6 2 0 1204.79 1294.85 25.27 o 7 2 0 12085.66 12705.74 114.42 o 8 2 0 8072.66 8202.29 85.02 o 9 2 0 7943.08 8284.40 132.86 o 1 3 0 9715.57 9697.56 66.38 o 2 3 0 151.70 220.16 11.18 o 3 3 0 7383.06 7015.97 59.51 o 4 3 0 1248.15 1277.52 24.42 o 5 3 0 2179.66 2117.90 33.01 o 6 3 0 2291.57 2054.94 33.52 o 7 3 0 6982.11 6978.57 77.55 o 8 3 0 3388.16 3539.60 52.83 o 9 3 0 2844.29 3010.75 61.92 o 10 3 0 2311.00 2352.48 58.43 o 1 4 0 274.89 377.03 15.04 o 2 4 0 8.05 55.44 8.72 o 3 4 0 1011.45 1039.02 22.23 o 4 4 0 14681.59 15976.29 114.24 o 5 4 0 1118.61 1115.14 32.96 o 6 4 0 10711.51 10411.54 104.59 o 7 4 0 323.86 353.43 18.18 o 8 4 0 1338.00 1335.88 50.56 o 9 4 0 168.23 162.85 13.71 o 10 4 0 549.28 575.70 33.43 o 1 5 0 31853.28 32248.50 178.56 o 2 5 0 1102.33 1217.00 19.50 o 3 5 0 3852.59 3825.08 46.76 o 4 5 0 3029.85 3197.06 44.82 o 5 5 0 4495.77 4444.54 60.02 o 6 5 0 1420.67 1635.64 46.32 o 7 5 0 2174.25 2459.33 46.71 o 8 5 0 308.05 340.51 18.62 o 9 5 0 28.11 51.17 10.50 o 10 5 0 68.28 94.96 13.26 o 11 5 0 95.01 65.15 12.46 o 0 6 0 1900.44 1803.65 28.90 o 1 6 0 126.10 107.81 6.76 o 2 6 0 218.54 220.46 14.06 o 3 6 0 127.34 144.99 8.44 o 4 6 0 20204.41 20175.04 658.02 o 5 6 0 1906.68 1897.04 52.53 o 6 6 0 673.74 744.70 30.17 o 7 6 0 3948.84 4196.08 82.85 o 8 6 0 2523.16 2546.33 60.38 o 9 6 0 5365.06 6329.17 132.73 o 10 6 0 587.97 538.53 26.66 o 11 6 0 5581.27 5745.70 107.65 o 2 7 0 6518.56 6018.90 92.69 o 3 7 0 4969.92 4909.42 147.64 o 4 7 0 19851.52 20810.22 292.11 o 5 7 0 183.43 246.76 20.75 o 6 7 0 17745.48 19271.03 294.58 o 7 7 0 140.08 140.49 14.78 o 8 7 0 15247.89 14864.58 282.70 o 9 7 0 320.48 373.60 23.70 o 10 7 0 7283.83 6911.31 122.86 o 0 8 0 12702.38 11146.11 108.58 o 1 8 0 212.37 239.32 16.43 o 2 8 0 43871.13 52391.60 938.85 o 3 8 0 170.68 188.97 12.53 o 4 8 0 10167.17 12072.18 193.90 o 5 8 0 2809.66 2814.75 64.18 o 6 8 0 14483.75 14360.43 230.58 o 7 8 0 4934.88 4885.77 109.82 o 8 8 0 871.32 887.03 48.20 o 1 9 0 14629.71 16159.83 538.87 o 2 9 0 2800.67 3291.67 323.97 o 3 9 0 21117.51 22761.97 138.10 o 4 9 0 6843.14 7042.48 125.29 o 5 9 0 4707.39 4259.52 96.92 o 6 9 0 6743.66 7097.75 148.71 o 7 9 0 428.31 425.35 29.68 o 0 10 0 12766.83 12914.16 203.94 o 1 10 0 134.79 187.35 9.89 o 2 10 0 108.38 151.06 14.60 o 3 10 0 726.40 742.99 41.22 o 4 10 0 4753.66 4732.22 106.75 o 5 10 0 2293.94 2365.45 65.22 o 6 10 0 93.64 102.36 14.06 o 1 11 0 8557.24 8804.58 917.40 o 2 11 0 677.49 715.73 39.51 o 3 11 0 1496.07 1327.86 65.75 o 4 11 0 2397.45 2669.04 63.88 o 0 12 0 150.82 142.71 15.31 o 1 12 0 11.12 17.89 8.45 o 2 12 0 2155.47 2073.03 52.97 o -9 1 1 3684.66 3910.99 69.75 o -8 1 1 1388.93 1313.71 70.39 o -7 1 1 6919.69 7304.26 209.82 o -6 1 1 47.01 48.54 10.41 o -5 1 1 7924.27 8158.06 50.86 o -4 1 1 108.73 87.12 3.93 o -3 1 1 8751.69 9319.90 63.07 o -1 1 1 8.40 57.19 3.70 o 1 1 1 9.89 65.47 6.40 o 3 1 1 10227.76 10331.64 113.99 o 4 1 1 347.80 349.48 11.85 o 5 1 1 8621.17 9303.91 68.05 o 6 1 1 238.00 276.28 15.97 o 8 1 1 1818.03 1815.03 134.82 o 9 1 1 5548.00 6136.52 99.78 o -10 2 1 6396.95 5547.75 112.64 o -9 2 1 67.42 100.75 9.97 o -8 2 1 5151.64 5259.17 63.74 o -7 2 1 1049.27 862.45 55.95 o -6 2 1 6238.34 6465.41 163.42 o -3 2 1 3512.35 3051.76 82.63 o -2 2 1 2124.72 2095.80 25.93 o 0 2 1 53.16 71.04 2.96 o 1 2 1 38726.71 42060.31 1380.44 o 2 2 1 1056.22 1090.99 19.31 o 3 2 1 2003.74 1579.11 16.26 o 4 2 1 2501.11 2305.97 30.22 o 5 2 1 12703.27 12042.29 87.73 o 6 2 1 4508.58 4137.58 199.21 o 7 2 1 5996.01 5626.27 63.25 o 8 2 1 3682.08 3736.21 51.29 o 9 2 1 18.54 15.93 5.16 o 10 2 1 3841.00 3131.89 69.15 o -10 3 1 120.30 94.63 12.02 o -9 3 1 12699.28 14446.70 221.60 o -8 3 1 232.91 218.94 20.13 o -7 3 1 15221.76 18735.00 161.04 o -6 3 1 16070.00 15777.75 137.96 o -5 3 1 15580.71 16744.85 115.88 o -4 3 1 4764.94 4816.31 48.76 o -1 3 1 924.81 954.33 36.85 o 0 3 1 26646.34 28610.45 823.52 o 1 3 1 267.98 275.72 19.50 o 2 3 1 39492.41 39333.30 193.73 o 3 3 1 12480.61 13152.69 91.30 o 4 3 1 7567.71 7947.73 66.46 o 5 3 1 16184.61 16443.63 114.58 o 6 3 1 13362.56 13885.16 124.76 o 7 3 1 12181.00 12443.33 117.13 o 8 3 1 867.52 911.08 30.37 o 9 3 1 10587.65 10633.44 168.86 o 10 3 1 16.98 16.11 6.41 o -10 4 1 9631.38 10222.24 197.51 o -9 4 1 95.26 85.19 12.19 o -8 4 1 11179.07 12597.16 197.08 o -7 4 1 2307.29 2592.12 44.07 o -6 4 1 15341.89 15131.17 137.64 o -5 4 1 11146.31 11720.80 110.98 o -4 4 1 9304.09 9863.53 82.05 o -3 4 1 28201.30 31104.24 185.36 o -1 4 1 47973.15 47866.02 248.34 o 1 4 1 42952.13 49036.18 250.20 o 2 4 1 3411.72 3325.13 38.67 o 3 4 1 30421.58 33608.78 436.57 o 4 4 1 6612.28 6676.18 63.79 o 5 4 1 10883.04 11203.61 106.77 o 6 4 1 18441.22 19674.86 169.53 o 7 4 1 325.77 206.92 19.69 o 8 4 1 12514.17 14517.18 223.76 o 9 4 1 153.82 185.28 14.60 o 10 4 1 14139.83 16830.51 240.38 o -11 5 1 5058.77 4410.77 89.13 o -10 5 1 444.23 435.09 27.45 o -9 5 1 8019.05 8261.48 164.90 o -8 5 1 2075.24 2244.67 53.21 o -7 5 1 11630.91 11994.17 190.46 o -6 5 1 483.16 450.30 21.85 o -5 5 1 7768.43 8324.96 90.16 o -1 5 1 114.12 170.14 17.58 o 1 5 1 497.76 553.06 24.40 o 2 5 1 21973.80 23369.96 131.32 o 3 5 1 8814.05 8461.52 54.42 o 4 5 1 13818.40 15001.59 497.25 o 5 5 1 8772.11 9704.92 100.36 o 6 5 1 2841.53 2813.09 47.89 o 7 5 1 15333.89 15501.69 238.80 o 8 5 1 2351.97 2606.50 59.02 o 9 5 1 8768.04 8984.38 177.11 o 10 5 1 238.48 238.13 17.37 o -11 6 1 696.27 602.17 27.83 o -10 6 1 4272.75 4592.90 89.48 o -9 6 1 615.17 601.61 36.21 o -8 6 1 3911.15 4155.53 83.01 o -7 6 1 1319.75 1479.92 57.35 o -6 6 1 5674.81 5753.85 77.08 o -5 6 1 9141.09 9460.51 102.68 o -4 6 1 810.07 914.79 76.98 o -3 6 1 24397.19 24760.61 281.03 o -2 6 1 1339.98 1397.08 61.21 o 0 6 1 27.82 76.36 29.23 o 2 6 1 498.05 491.38 20.66 o 3 6 1 30619.61 35056.18 220.82 o 4 6 1 1734.32 1651.35 40.13 o 5 6 1 9655.88 10294.51 109.05 o 6 6 1 2768.58 2931.60 53.78 o 7 6 1 2947.28 2927.40 64.76 o 8 6 1 2749.15 3133.49 68.71 o 9 6 1 1589.39 1485.76 71.06 o 10 6 1 1907.36 1918.54 51.23 o 11 6 1 258.01 249.09 18.26 o -10 7 1 26.58 12.64 8.36 o -9 7 1 2964.52 2924.02 67.34 o -8 7 1 100.71 114.74 13.98 o -7 7 1 4430.19 4916.19 96.68 o -6 7 1 1209.42 1157.67 48.92 o -5 7 1 5823.36 5367.69 74.20 o -4 7 1 125.96 120.62 10.95 o -3 7 1 2810.75 2794.81 54.13 o -2 7 1 7816.94 8211.95 58.62 o -1 7 1 461.39 428.08 33.32 o 0 7 1 362.22 344.55 11.62 o 1 7 1 544.75 523.57 104.54 o 3 7 1 2410.05 2350.57 187.15 o 4 7 1 919.24 1005.01 29.31 o 5 7 1 5053.44 5322.73 73.68 o 6 7 1 135.00 119.03 13.98 o 7 7 1 4784.65 5214.35 101.34 o 8 7 1 420.97 392.04 26.74 o 9 7 1 4426.89 4096.73 83.50 o 10 7 1 53.11 60.61 12.01 o -9 8 1 9.46 22.51 16.37 o -8 8 1 410.96 344.77 27.62 o -7 8 1 8.39 28.56 16.82 o -6 8 1 74.51 67.91 11.39 o -5 8 1 23.68 66.12 11.92 o -4 8 1 199.67 178.74 14.78 o -3 8 1 279.08 239.83 20.31 o -2 8 1 31.82 31.06 9.65 o -1 8 1 318.89 354.27 12.89 o 0 8 1 18.16 22.20 9.74 o 1 8 1 358.48 441.06 13.69 o 2 8 1 230.16 198.47 40.97 o 3 8 1 1232.32 1188.05 24.29 o 4 8 1 30.38 34.71 11.12 o 5 8 1 49.42 52.60 12.73 o 6 8 1 561.85 569.74 32.01 o 7 8 1 35.07 97.45 13.62 o 8 8 1 454.74 444.90 32.35 o 9 8 1 67.18 80.90 14.06 o -7 9 1 393.62 425.83 30.12 o -6 9 1 295.30 344.55 27.61 o -5 9 1 569.10 598.00 35.85 o -4 9 1 23.66 23.85 8.19 o -3 9 1 313.31 297.57 18.18 o -2 9 1 1763.15 1769.18 44.14 o -1 9 1 20.54 42.38 13.88 o 0 9 1 908.28 826.05 24.98 o 1 9 1 119.31 122.70 8.43 o 2 9 1 515.72 565.19 37.85 o 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17795.96 19153.76 736.72 o -1 2 2 4325.80 4364.67 236.33 o 0 2 2 145178.09 126099.41 4853.39 o 1 2 2 4165.85 4806.84 56.37 o 3 2 2 3249.68 2890.05 20.62 o 6 2 2 191.59 172.67 32.74 o 8 2 2 2265.08 2238.76 37.84 o 9 2 2 4119.52 4400.45 79.26 o 10 2 2 3016.31 2476.44 58.41 o -10 3 2 5290.75 5282.93 110.14 o -9 3 2 112.09 107.71 12.20 o -8 3 2 7427.47 8069.88 131.89 o -7 3 2 123.21 86.36 15.85 o -6 3 2 3673.49 3736.75 51.09 o -5 3 2 1890.35 2091.03 34.11 o -4 3 2 2059.74 1524.27 13.81 o -2 3 2 632.33 756.18 13.46 o -1 3 2 1321.66 1698.04 87.83 o 0 3 2 1.92 27.59 7.14 o 1 3 2 277.02 426.51 21.36 o 5 3 2 3032.48 2870.69 39.42 o 6 3 2 2641.08 2681.17 42.06 o 7 3 2 667.80 681.29 24.73 o 8 3 2 5664.10 5785.36 99.74 o 9 3 2 170.01 191.53 14.96 o 10 3 2 3747.13 3526.79 79.84 o -10 4 2 67.66 52.15 10.59 o -9 4 2 9.64 42.00 11.03 o -8 4 2 1647.99 1766.83 63.35 o -7 4 2 959.42 914.75 31.10 o -6 4 2 210.24 240.15 19.69 o -5 4 2 550.57 608.20 22.67 o -4 4 2 5705.26 6254.83 62.48 o -3 4 2 2590.07 2073.79 20.75 o -2 4 2 2670.75 2672.89 34.34 o -1 4 2 633.24 609.56 13.15 o 0 4 2 325.43 409.94 26.92 o 1 4 2 190.16 222.22 8.20 o 2 4 2 3684.06 3951.02 29.88 o 3 4 2 1980.41 2072.83 31.94 o 4 4 2 6064.85 5165.69 24.29 o 5 4 2 236.19 254.82 19.69 o 6 4 2 884.53 930.63 30.75 o 7 4 2 378.37 435.78 21.66 o 8 4 2 2640.46 2811.34 59.38 o 9 4 2 64.89 78.50 12.02 o 10 4 2 255.54 261.13 22.98 o -11 5 2 458.80 317.52 18.89 o -10 5 2 1115.57 1226.81 60.03 o -9 5 2 1522.23 1762.73 80.99 o -8 5 2 3197.76 3110.96 66.97 o -7 5 2 2157.49 1913.17 68.26 o -6 5 2 4024.26 4493.26 63.11 o -5 5 2 181.09 186.41 18.17 o -4 5 2 8296.24 9402.67 95.61 o -3 5 2 2119.54 2338.60 30.99 o -2 5 2 2291.89 2310.95 34.78 o -1 5 2 726.26 587.93 33.75 o 0 5 2 25.10 48.80 6.30 o 1 5 2 1811.79 1718.78 67.17 o 2 5 2 2779.62 2869.52 68.55 o 3 5 2 3340.75 3543.44 30.65 o 5 5 2 27.54 41.38 14.86 o 6 5 2 3630.41 3767.32 57.02 o 7 5 2 607.87 558.77 29.00 o 8 5 2 1429.01 1512.12 57.37 o 9 5 2 394.80 413.30 27.54 o 10 5 2 549.02 615.87 35.93 o 11 5 2 103.23 72.63 11.30 o -11 6 2 3842.47 3912.65 81.72 o -10 6 2 253.26 209.02 18.17 o -9 6 2 4040.40 4199.33 97.42 o -8 6 2 1091.39 1098.82 45.75 o -7 6 2 3529.96 3489.65 73.21 o -6 6 2 9650.25 10289.10 112.39 o -5 6 2 693.93 790.71 30.18 o -4 6 2 213.15 213.38 22.98 o -3 6 2 231.85 269.81 13.38 o -1 6 2 11.24 39.08 10.86 o 0 6 2 6935.14 7407.27 288.01 o 1 6 2 8.04 34.19 14.50 o 3 6 2 43.97 57.15 7.95 o 4 6 2 116.36 154.76 31.44 o 5 6 2 654.68 648.64 26.96 o 6 6 2 11323.73 12316.07 127.07 o 7 6 2 2862.57 3027.62 66.89 o 8 6 2 211.45 166.71 17.99 o 9 6 2 3133.95 3381.73 82.26 o 10 6 2 559.21 535.36 25.23 o 11 6 2 3669.20 3561.24 74.74 o -10 7 2 2014.19 1848.67 53.48 o -9 7 2 34.41 45.03 12.28 o -8 7 2 6294.76 6626.81 139.93 o -7 7 2 843.10 796.59 38.03 o -6 7 2 9106.12 9723.86 162.45 o -5 7 2 6622.47 7070.57 122.77 o -4 7 2 8729.02 9306.77 363.48 o -3 7 2 22057.98 23876.84 204.11 o 0 7 2 82.52 83.37 10.88 o 2 7 2 3610.85 4063.53 286.70 o 4 7 2 10019.20 9993.33 443.95 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