#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:48:21 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560881.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_1560881 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7410 _cell_length_b 8.9380 _cell_length_c 12.9910 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6993 _cod_data_source_file 2gd360d-2b.fcf _cod_data_source_block 2gd360d-2b _shelx_title ' 2Gd360d-2b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 380.36 _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 76921.83 70818.47 742.12 o 7 0 0 6728.30 7535.98 72.33 o 8 0 0 7560.36 9422.37 86.24 o 9 0 0 3990.19 2362.11 46.33 o 1 1 0 10039.84 10706.82 174.17 o 3 1 0 10283.66 10400.74 70.61 o 4 1 0 11826.00 11619.46 56.88 o 5 1 0 14244.82 15474.60 343.30 o 6 1 0 11992.51 12473.14 101.15 o 7 1 0 5502.34 5114.74 88.01 o 9 1 0 6.84 25.11 7.76 o 0 2 0 126.34 260.76 36.25 o 1 2 0 4132.73 4857.12 92.63 o 3 2 0 9376.89 8633.41 70.94 o 4 2 0 521.09 690.16 25.04 o 5 2 0 17748.26 19580.94 130.34 o 6 2 0 1223.65 841.01 13.22 o 7 2 0 11747.88 12289.02 118.07 o 8 2 0 7812.89 7078.37 115.29 o 9 2 0 7532.82 7754.40 103.86 o 10 2 0 6.41 12.39 6.36 o 1 3 0 9574.54 8837.68 67.72 o 2 3 0 157.26 223.71 17.49 o 3 3 0 7281.18 6949.50 73.55 o 4 3 0 1168.96 1117.85 32.47 o 5 3 0 2062.87 2022.60 46.58 o 6 3 0 2129.19 2416.28 53.45 o 7 3 0 6772.55 6656.98 92.20 o 8 3 0 3311.78 3321.40 70.35 o 9 3 0 2670.59 2604.88 65.17 o 10 3 0 2004.79 2361.75 63.55 o 0 4 0 5.95 170.20 50.71 o 1 4 0 268.43 356.91 9.71 o 2 4 0 5.42 72.84 16.27 o 3 4 0 994.59 852.79 32.93 o 4 4 0 14724.07 15861.58 130.88 o 5 4 0 1039.18 1199.04 39.62 o 6 4 0 10570.58 11202.58 121.35 o 7 4 0 310.61 343.46 26.13 o 8 4 0 1332.39 1443.32 49.82 o 9 4 0 160.79 179.98 21.24 o 10 4 0 497.41 623.13 37.06 o 1 5 0 31327.27 30287.79 167.89 o 2 5 0 1105.02 1173.80 102.37 o 3 5 0 3908.17 4136.03 66.02 o 4 5 0 3125.79 3344.52 65.71 o 5 5 0 4513.10 4827.95 81.69 o 6 5 0 1465.48 1420.20 49.81 o 7 5 0 2135.93 2344.69 64.17 o 8 5 0 300.53 391.09 30.01 o 9 5 0 26.92 41.54 14.04 o 10 5 0 43.55 28.25 10.41 o 11 5 0 106.16 95.25 16.77 o 0 6 0 1805.68 1916.31 41.82 o 1 6 0 118.70 141.30 14.67 o 2 6 0 213.61 242.01 11.40 o 3 6 0 138.93 153.52 9.23 o 5 6 0 1899.95 1824.62 55.32 o 6 6 0 649.35 630.25 35.45 o 7 6 0 3807.17 4133.83 89.13 o 8 6 0 2362.27 2565.80 76.07 o 9 6 0 4991.93 4679.35 97.57 o 10 6 0 512.39 485.27 35.41 o 11 6 0 4963.96 5584.22 111.74 o 1 7 0 4943.44 6038.84 541.72 o 2 7 0 6495.13 6631.22 471.65 o 3 7 0 4746.24 5533.14 412.88 o 4 7 0 18943.32 18583.91 78.83 o 5 7 0 181.08 184.64 21.65 o 6 7 0 16941.12 19390.98 192.86 o 7 7 0 169.74 156.93 23.14 o 8 7 0 14686.59 14509.15 182.59 o 9 7 0 283.20 342.15 30.50 o 10 7 0 6656.94 7147.40 131.35 o 0 8 0 12351.04 12410.97 124.17 o 1 8 0 218.37 243.53 41.38 o 2 8 0 42859.72 50571.35 788.40 o 3 8 0 167.02 179.01 20.74 o 4 8 0 10079.68 9722.74 130.73 o 5 8 0 2619.66 3308.84 80.53 o 6 8 0 13742.81 16495.87 185.42 o 7 8 0 4617.27 5208.87 109.40 o 8 8 0 852.41 762.76 45.89 o 9 8 0 4585.46 4729.90 107.13 o 2 9 0 2686.51 2995.04 91.76 o 3 9 0 20833.94 23557.85 209.28 o 4 9 0 6524.65 6402.66 114.36 o 5 9 0 4488.94 4759.57 102.18 o 6 9 0 6467.32 6851.65 130.86 o 7 9 0 439.80 394.77 35.56 o 0 10 0 12070.08 10815.98 128.54 o 1 10 0 137.43 175.70 15.79 o 2 10 0 97.96 110.54 19.08 o 3 10 0 714.71 658.03 39.17 o 4 10 0 4219.78 4526.26 102.44 o 5 10 0 2170.00 2277.47 73.47 o 6 10 0 92.52 75.75 21.73 o 2 11 0 630.04 609.74 38.24 o 3 11 0 1486.83 1435.55 58.60 o 4 11 0 2383.58 2113.71 72.26 o 0 12 0 120.39 110.87 20.90 o 1 12 0 14.01 10.32 9.42 o 2 12 0 1952.10 1727.40 62.75 o 3 12 0 153.77 184.26 25.86 o -9 1 1 3466.22 3459.53 64.32 o -8 1 1 1279.74 1192.56 87.09 o -7 1 1 6700.86 7217.29 63.33 o -6 1 1 37.65 37.31 9.06 o -5 1 1 7948.51 7494.55 248.08 o -4 1 1 106.45 79.26 20.97 o -3 1 1 8734.74 9446.21 43.84 o -2 1 1 2047.43 1838.83 15.57 o -1 1 1 9.95 47.60 5.09 o 1 1 1 8.61 46.17 5.93 o 2 1 1 1841.12 2080.48 15.52 o 3 1 1 10020.01 10019.04 134.95 o 4 1 1 314.23 343.17 23.12 o 6 1 1 195.84 228.42 15.78 o 8 1 1 1654.84 1730.82 86.53 o 9 1 1 5090.42 4846.68 77.54 o -10 2 1 5859.46 5405.65 93.89 o -9 2 1 73.55 120.77 16.36 o -8 2 1 4750.28 5119.26 80.85 o -7 2 1 1122.69 1089.84 37.45 o -6 2 1 6108.35 5823.87 226.88 o -5 2 1 11631.93 13291.16 106.36 o -3 2 1 3487.56 2671.46 60.30 o -2 2 1 1999.33 1638.34 10.52 o 0 2 1 48.47 68.47 3.77 o 1 2 1 38903.36 46558.24 711.55 o 2 2 1 1056.62 998.19 63.44 o 3 2 1 2046.25 1563.83 47.22 o 4 2 1 2500.72 2534.31 44.02 o 5 2 1 12812.27 13730.99 108.14 o 7 2 1 5704.46 5419.23 169.38 o 8 2 1 3566.02 3658.94 67.86 o 9 2 1 11.10 24.69 9.99 o 10 2 1 3754.81 3666.65 74.18 o -10 3 1 119.40 108.81 15.45 o -9 3 1 11769.25 12139.85 137.86 o -8 3 1 202.19 172.83 20.66 o -7 3 1 14578.26 15306.99 143.21 o -6 3 1 15369.29 15518.13 139.00 o -5 3 1 15513.09 18215.73 136.50 o -4 3 1 4744.64 4666.42 64.14 o -3 3 1 11962.93 10807.07 92.43 o -2 3 1 36694.76 31878.37 655.28 o -1 3 1 822.81 916.96 29.09 o 0 3 1 26806.48 26474.55 572.98 o 1 3 1 285.60 327.64 10.15 o 2 3 1 38759.28 34062.81 160.26 o 3 3 1 12426.60 12049.29 99.71 o 4 3 1 7468.92 7152.76 79.87 o 5 3 1 15976.28 16642.54 131.40 o 6 3 1 13168.34 14886.75 131.41 o 7 3 1 11911.03 13367.84 132.54 o 8 3 1 688.57 533.75 30.48 o 9 3 1 10350.22 10750.80 131.32 o 10 3 1 17.13 12.72 9.17 o -11 4 1 2125.96 1544.14 54.81 o -10 4 1 9131.81 8767.04 150.34 o -9 4 1 71.99 55.26 13.63 o -8 4 1 10808.38 9784.06 125.60 o -7 4 1 2077.87 2206.58 58.27 o -6 4 1 14736.55 15020.94 140.85 o -5 4 1 10956.95 11956.30 118.65 o -4 4 1 8983.83 8637.68 95.83 o -1 4 1 47359.61 53535.33 214.48 o 0 4 1 0.10 57.92 9.12 o 2 4 1 3357.66 3523.49 63.71 o 4 4 1 6621.29 7088.43 87.15 o 5 4 1 10628.25 10439.47 111.81 o 6 4 1 17727.66 18326.53 156.12 o 7 4 1 297.96 253.96 25.47 o 8 4 1 11713.10 9581.25 122.14 o 9 4 1 125.05 159.55 21.07 o 10 4 1 12638.08 12360.15 148.39 o -11 5 1 4712.40 3872.57 88.71 o -10 5 1 408.82 430.05 30.93 o -9 5 1 7897.15 7553.19 117.16 o -8 5 1 1963.70 1967.03 62.00 o -7 5 1 11508.11 12080.92 143.27 o -6 5 1 505.38 509.75 32.70 o -5 5 1 7500.53 7745.51 102.06 o -4 5 1 22971.78 21589.85 164.51 o -3 5 1 8883.87 9153.87 99.93 o -1 5 1 117.80 158.72 18.01 o 0 5 1 20305.55 21575.45 421.40 o 1 5 1 497.71 413.05 57.32 o 2 5 1 22021.10 27805.73 119.03 o 4 5 1 14026.53 14921.33 137.10 o 5 5 1 8629.53 8153.65 106.40 o 6 5 1 2621.30 2714.76 65.62 o 7 5 1 15059.35 17003.34 166.92 o 8 5 1 2301.67 2279.21 64.00 o 9 5 1 8484.26 9279.94 135.11 o 10 5 1 217.33 223.23 25.04 o 11 5 1 5279.97 4104.85 93.58 o -11 6 1 583.79 461.76 33.59 o -10 6 1 3729.35 4522.13 101.01 o -9 6 1 668.64 666.96 40.48 o -8 6 1 3814.43 3621.27 84.52 o -7 6 1 1318.86 1315.28 52.97 o -6 6 1 5444.50 5818.06 100.07 o -5 6 1 8733.02 9337.19 120.18 o -4 6 1 877.80 848.08 125.92 o -1 6 1 22476.66 19678.76 559.31 o 0 6 1 31.60 48.96 6.83 o 2 6 1 551.08 598.43 15.61 o 3 6 1 29574.24 32088.75 379.28 o 4 6 1 1631.29 1443.34 46.88 o 5 6 1 9376.61 10362.97 127.66 o 6 6 1 2796.68 3264.39 76.90 o 7 6 1 2650.56 2884.87 75.12 o 8 6 1 2710.59 2939.34 77.59 o 9 6 1 1450.13 1508.45 57.77 o 10 6 1 1791.38 1658.79 62.31 o -10 7 1 23.47 27.92 12.06 o -9 7 1 2837.11 3184.67 87.80 o -8 7 1 86.11 103.59 20.57 o -7 7 1 4186.05 3683.70 85.49 o -6 7 1 1210.81 1149.82 50.71 o -5 7 1 5499.86 6044.52 102.61 o -4 7 1 128.85 154.82 42.27 o -3 7 1 2719.24 2797.94 36.33 o 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33.12 14.62 o -3 9 1 319.33 332.66 28.61 o -2 9 1 1582.18 1399.42 31.69 o -1 9 1 28.29 46.51 8.58 o 0 9 1 866.74 944.55 66.31 o 1 9 1 114.06 121.96 12.33 o 2 9 1 520.22 539.90 109.08 o 3 9 1 50.72 59.06 17.26 o 4 9 1 21.24 17.18 11.81 o 5 9 1 531.07 472.74 38.23 o 6 9 1 65.29 48.32 19.66 o 7 9 1 1053.21 1122.48 53.79 o -6 10 1 1508.96 1411.02 63.75 o -5 10 1 774.09 761.91 45.30 o -4 10 1 929.86 994.99 50.46 o -3 10 1 3690.70 3902.87 88.31 o -2 10 1 343.23 292.32 17.42 o -1 10 1 2948.06 3010.90 439.55 o 0 10 1 49.03 43.03 8.44 o 1 10 1 3730.13 3420.12 74.58 o 2 10 1 1112.33 1097.41 48.76 o 3 10 1 3106.67 3372.35 83.95 o 4 10 1 875.63 914.02 49.54 o 5 10 1 781.28 863.79 48.11 o 6 10 1 2588.00 2665.96 84.06 o -4 11 1 5148.22 5221.79 110.81 o -3 11 1 1700.32 1862.23 67.37 o -2 11 1 4608.65 6074.77 111.18 o -1 11 1 102.62 101.71 15.24 o 0 11 1 7435.95 8106.21 526.41 o 1 11 1 22.53 31.35 8.39 o 2 11 1 6193.61 7060.56 119.46 o 3 11 1 2104.98 2177.49 72.54 o 4 11 1 6432.33 6886.24 126.38 o -2 12 1 1787.73 1692.15 63.13 o -1 12 1 8155.05 7596.80 127.53 o 0 12 1 35.38 46.77 16.48 o 1 12 1 6591.14 6644.62 115.51 o 2 12 1 751.54 649.07 40.32 o -9 0 2 12518.74 12580.75 144.26 o -8 0 2 5114.30 5458.72 69.85 o -7 0 2 25526.53 26319.42 153.66 o -6 0 2 1327.61 1221.13 67.78 o -1 0 2 4282.72 5228.92 45.55 o 4 0 2 26721.32 27796.27 585.66 o 7 0 2 18472.24 21384.72 129.19 o 8 0 2 4071.89 3910.50 57.26 o 9 0 2 10206.81 10435.62 286.05 o -9 1 2 668.42 666.44 29.40 o -8 1 2 13174.07 16137.29 171.92 o -6 1 2 7276.05 6384.14 72.80 o -2 1 2 229.41 269.13 21.05 o -1 1 2 33430.50 31687.89 100.73 o 2 1 2 130.27 166.75 10.15 o 4 1 2 9596.59 9224.44 145.79 o 5 1 2 9989.72 9756.27 63.49 o 6 1 2 9707.96 10928.22 93.84 o 7 1 2 9407.59 8946.48 76.71 o 8 1 2 15669.51 16110.50 188.97 o 9 1 2 543.91 543.03 26.15 o -10 2 2 830.44 881.88 39.60 o -9 2 2 3657.88 4333.73 78.00 o -8 2 2 2368.91 2120.26 53.15 o -7 2 2 5462.57 4891.31 77.73 o -6 2 2 1286.42 1278.17 53.77 o -4 2 2 22914.90 22267.19 135.28 o -1 2 2 4406.84 4753.14 45.68 o 0 2 2 144670.75 130235.61 309.64 o 1 2 2 4113.20 4488.19 44.47 o 3 2 2 3261.83 3102.02 25.50 o 6 2 2 208.50 174.93 60.69 o 7 2 2 6351.73 6341.86 180.86 o 8 2 2 2261.65 2385.91 56.38 o 9 2 2 3861.38 3416.06 68.67 o 10 2 2 2917.23 2655.56 100.75 o -10 3 2 4805.64 5146.64 94.18 o -9 3 2 90.86 85.75 16.52 o -8 3 2 6834.35 6449.69 97.28 o -7 3 2 129.91 135.44 17.68 o -6 3 2 3428.23 3121.71 60.69 o -5 3 2 1866.96 1927.83 45.59 o -4 3 2 2023.85 1970.83 43.79 o -3 3 2 6959.51 6112.83 38.73 o -2 3 2 670.42 841.91 54.17 o -1 3 2 1247.13 1688.56 44.00 o 0 3 2 4.34 21.74 2.76 o 1 3 2 319.20 420.24 9.46 o 2 3 2 1281.20 1490.71 103.60 o 3 3 2 9182.27 9823.35 40.89 o 4 3 2 1061.93 801.06 9.82 o 5 3 2 2810.29 2510.77 51.72 o 6 3 2 2636.70 2344.91 54.84 o 7 3 2 557.40 500.45 28.98 o 8 3 2 5226.45 5780.10 91.16 o 9 3 2 176.88 175.12 20.74 o 10 3 2 3480.25 3493.91 78.19 o -11 4 2 17.37 6.61 6.19 o -10 4 2 57.84 61.70 16.02 o -9 4 2 16.91 18.67 9.99 o -8 4 2 1574.36 1687.86 54.52 o -7 4 2 945.53 962.37 40.22 o -6 4 2 254.26 292.30 25.05 o -5 4 2 465.95 483.53 26.58 o -3 4 2 2443.95 2702.41 110.89 o -2 4 2 2630.07 2295.08 43.97 o -1 4 2 617.95 766.45 21.50 o 0 4 2 342.91 421.55 32.55 o 1 4 2 219.32 264.83 37.56 o 2 4 2 3626.73 3872.03 38.94 o 4 4 2 5926.60 4887.27 24.55 o 5 4 2 234.81 264.11 21.75 o 6 4 2 868.48 963.50 38.07 o 7 4 2 428.77 403.54 30.61 o 8 4 2 2427.78 2524.08 64.97 o 9 4 2 65.07 75.58 17.51 o 10 4 2 223.84 232.16 24.30 o 11 4 2 87.47 108.55 16.52 o -11 5 2 402.44 378.98 29.52 o -10 5 2 1049.33 1047.97 47.74 o -9 5 2 1248.36 1355.19 56.41 o -8 5 2 2994.99 3442.41 78.79 o -7 5 2 1989.08 1843.34 57.55 o -6 5 2 4025.71 3978.37 79.99 o -5 5 2 149.58 160.25 20.17 o -4 5 2 8097.15 8131.81 42.93 o -3 5 2 2111.81 2174.09 51.18 o -2 5 2 2353.92 2218.31 137.78 o -1 5 2 802.54 655.56 47.66 o 0 5 2 25.71 56.96 10.86 o 1 5 2 1778.65 1437.27 103.91 o 2 5 2 2647.63 2704.21 67.57 o 4 5 2 6269.47 4168.27 28.78 o 5 5 2 24.35 20.40 11.40 o 6 5 2 3519.73 3591.41 75.78 o 7 5 2 631.13 600.59 36.68 o 8 5 2 1479.72 1677.57 57.15 o 9 5 2 394.03 391.93 33.74 o 10 5 2 589.30 635.37 39.06 o 11 5 2 101.07 56.75 14.21 o -10 6 2 212.08 225.62 25.54 o -9 6 2 3875.10 3800.82 98.36 o -8 6 2 1054.32 1069.81 48.59 o -7 6 2 3395.41 3472.54 82.62 o -6 6 2 9493.77 9372.31 129.29 o -5 6 2 656.53 699.80 36.03 o -4 6 2 220.71 249.08 17.53 o -3 6 2 239.93 257.55 29.42 o -1 6 2 15.88 32.63 8.18 o 1 6 2 8.73 25.58 5.82 o 3 6 2 45.66 81.12 18.34 o 4 6 2 116.18 129.99 22.09 o 5 6 2 654.46 635.59 36.78 o 6 6 2 10987.93 10257.42 133.95 o 7 6 2 2803.47 3125.84 78.42 o 8 6 2 211.35 202.16 24.55 o 9 6 2 3022.69 3163.89 83.71 o 10 6 2 474.17 540.38 36.97 o -9 7 2 40.49 56.00 18.50 o -8 7 2 6063.44 5742.05 111.03 o -7 7 2 740.90 744.77 42.82 o -6 7 2 8758.33 8506.61 125.53 o -5 7 2 6224.66 6167.44 102.98 o -4 7 2 8728.35 8467.92 133.75 o -3 7 2 21572.29 21481.96 1212.81 o -2 7 2 4486.00 4260.08 46.99 o -1 7 2 23798.43 29087.69 903.18 o 0 7 2 91.21 95.34 21.40 o 2 7 2 3636.49 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