#------------------------------------------------------------------------------ #$Date: 2021-03-06 12:28:52 +0200 (Sat, 06 Mar 2021) $ #$Revision: 262804 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/56/08/1560871.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_1560871 _cell_angle_alpha 90.000 _cell_angle_beta 90.236 _cell_angle_gamma 90.000 _cell_length_a 8.7270 _cell_length_b 8.9200 _cell_length_c 12.9489 _exptl_crystal_F_000 1004.00 _reflns_d_resolution_high 0.6964 _cod_data_source_file 2gd330d-1a.fcf _cod_data_source_block 2gd330d-1a _shelx_title ' 2Gd330d-1a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.65 _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 3 0 0 5574.40 4924.15 26.86 o 5 0 0 11432.52 10966.42 76.83 o 7 0 0 7040.87 7193.58 55.68 o 8 0 0 7055.49 7344.36 75.32 o 9 0 0 4357.97 3682.30 47.04 o 1 1 0 10183.23 10918.56 49.61 o 2 1 0 1379.78 1419.05 94.09 o 3 1 0 10177.53 10229.27 212.73 o 4 1 0 11881.62 12301.70 200.42 o 5 1 0 14152.64 13433.13 98.97 o 6 1 0 11851.95 12116.61 81.27 o 7 1 0 5681.42 5523.67 152.88 o 9 1 0 5.66 27.99 6.27 o 0 2 0 117.06 258.52 8.66 o 1 2 0 4074.14 4571.41 39.20 o 3 2 0 9455.61 9119.38 415.85 o 4 2 0 528.22 638.17 11.89 o 6 2 0 1291.05 1325.62 26.75 o 7 2 0 11920.13 12068.87 73.78 o 8 2 0 7492.49 7386.11 86.36 o 9 2 0 7666.72 7578.06 95.16 o 10 2 0 2.06 29.82 7.11 o 1 3 0 9740.47 9660.14 415.91 o 2 3 0 153.96 258.75 28.23 o 3 3 0 7371.17 6557.28 62.19 o 4 3 0 1232.82 1230.68 24.87 o 5 3 0 2203.44 2111.56 35.71 o 6 3 0 2322.87 2524.35 41.49 o 7 3 0 6570.85 6396.80 67.59 o 8 3 0 3286.61 3236.57 53.61 o 9 3 0 2617.69 2591.78 50.75 o 10 3 0 2205.95 2211.85 47.07 o 0 4 0 6.23 85.27 9.98 o 1 4 0 275.70 406.39 58.01 o 2 4 0 5.79 79.52 10.87 o 3 4 0 1007.65 1013.52 98.79 o 4 4 0 14569.46 15226.18 121.90 o 5 4 0 1145.10 1309.71 29.66 o 6 4 0 10347.61 11185.77 94.60 o 7 4 0 334.63 393.44 19.30 o 8 4 0 1359.99 1535.98 38.02 o 9 4 0 154.13 147.62 15.76 o 10 4 0 503.97 562.23 25.13 o 11 4 0 152.02 95.34 11.32 o 2 5 0 1115.73 1345.20 20.51 o 4 5 0 3043.22 3489.46 49.18 o 5 5 0 4720.86 5004.79 61.81 o 6 5 0 1454.47 1443.60 36.84 o 7 5 0 2127.43 2025.57 45.04 o 8 5 0 313.76 385.89 20.60 o 9 5 0 35.15 55.07 14.30 o 10 5 0 43.91 51.48 11.09 o 11 5 0 101.75 112.61 12.93 o 0 6 0 1968.92 2025.68 32.78 o 1 6 0 114.51 133.09 15.00 o 2 6 0 242.74 279.69 12.97 o 3 6 0 137.88 173.19 9.45 o 4 6 0 19622.00 20940.51 143.13 o 5 6 0 1916.12 1954.97 45.04 o 6 6 0 633.33 680.90 26.85 o 7 6 0 3706.08 4241.11 73.57 o 8 6 0 2527.09 2745.13 58.90 o 9 6 0 5100.30 4655.91 84.35 o 10 6 0 540.27 527.07 26.13 o 11 6 0 5147.41 5337.28 79.21 o 1 7 0 4680.04 5040.36 115.31 o 2 7 0 6363.09 6433.51 168.78 o 3 7 0 4857.00 5375.08 118.47 o 4 7 0 19742.23 18970.19 763.18 o 5 7 0 190.31 186.69 20.44 o 6 7 0 17336.00 15926.77 124.12 o 7 7 0 156.83 177.08 16.38 o 8 7 0 15067.98 16066.77 133.10 o 9 7 0 305.44 321.03 21.97 o 0 8 0 12242.11 15215.06 147.54 o 1 8 0 227.05 209.45 12.29 o 2 8 0 43363.04 40196.84 1395.46 o 3 8 0 152.29 236.56 20.82 o 4 8 0 10105.09 9558.22 114.81 o 5 8 0 2746.11 2948.62 60.77 o 6 8 0 13711.21 15173.55 126.40 o 7 8 0 4710.10 5253.79 94.07 o 8 8 0 776.77 699.25 32.52 o 1 9 0 14523.39 14043.94 859.60 o 2 9 0 2791.38 2719.09 235.51 o 3 9 0 21061.17 24192.68 154.55 o 4 9 0 6536.67 7876.11 112.84 o 5 9 0 4438.10 4860.48 85.45 o 6 9 0 6832.02 7408.84 120.36 o 7 9 0 437.90 424.62 25.89 o 0 10 0 12674.95 11281.42 135.85 o 1 10 0 139.07 155.99 11.01 o 2 10 0 121.35 172.75 10.32 o 3 10 0 744.77 873.52 33.45 o 4 10 0 4713.35 5185.56 93.36 o 5 10 0 2205.44 2384.01 60.01 o 6 10 0 91.96 79.56 13.39 o 1 11 0 8590.82 7799.34 615.51 o 2 11 0 647.10 668.49 29.98 o 3 11 0 1557.87 1407.29 44.09 o 4 11 0 2433.21 2104.84 51.71 o 0 12 0 95.93 112.15 13.62 o 1 12 0 6.44 24.85 9.33 o 2 12 0 2108.47 2348.78 52.26 o 3 12 0 132.77 125.71 15.76 o -9 1 1 3452.51 3027.53 49.64 o -8 1 1 1609.64 1741.81 72.28 o -7 1 1 6697.21 6978.25 309.77 o -6 1 1 44.39 37.59 2.45 o -5 1 1 7863.72 7739.67 90.48 o -4 1 1 111.36 95.29 19.79 o -3 1 1 8797.98 9115.33 290.94 o -2 1 1 2023.78 2086.15 15.97 o -1 1 1 7.66 51.89 5.55 o 1 1 1 12.47 42.74 2.49 o 2 1 1 1741.59 2086.01 22.82 o 4 1 1 345.55 347.83 17.08 o 6 1 1 223.37 275.48 12.87 o 8 1 1 2053.22 1865.86 187.58 o 9 1 1 5605.07 5291.38 76.70 o -10 2 1 6185.50 4661.29 75.77 o -9 2 1 80.48 133.34 11.48 o -8 2 1 5091.96 5103.42 66.95 o -7 2 1 956.26 729.10 88.95 o -4 2 1 3071.34 2598.16 17.12 o -3 2 1 3473.73 2968.48 32.79 o -2 2 1 2144.84 1681.95 14.16 o 0 2 1 63.11 91.64 6.09 o 1 2 1 38803.58 48345.54 121.76 o 2 2 1 976.09 1024.41 43.51 o 6 2 1 4072.98 3840.01 45.65 o 7 2 1 6241.47 6990.80 65.26 o 8 2 1 3551.97 3351.57 51.99 o 9 2 1 17.48 19.96 6.19 o 10 2 1 3542.98 2933.45 54.01 o -10 3 1 111.30 129.99 12.47 o -9 3 1 12347.13 12444.56 99.26 o -8 3 1 318.91 256.89 20.91 o -7 3 1 15137.19 14546.89 108.78 o -6 3 1 15839.28 17909.71 119.44 o -5 3 1 15638.38 15221.89 120.63 o -4 3 1 4425.96 4066.10 48.03 o -2 3 1 35908.75 33098.28 118.87 o 0 3 1 26732.16 29099.56 87.28 o 1 3 1 240.21 277.82 11.70 o 4 3 1 7672.83 7773.40 72.50 o 5 3 1 16001.89 17190.14 131.85 o 6 3 1 12939.91 12884.30 97.61 o 7 3 1 11960.59 13461.58 104.64 o 8 3 1 962.99 909.14 29.12 o 9 3 1 10467.44 10569.97 129.85 o 10 3 1 12.38 14.00 6.50 o -11 4 1 2222.83 1896.42 44.80 o -10 4 1 9274.45 9209.17 140.65 o -9 4 1 98.94 99.84 13.39 o -8 4 1 10909.65 10764.64 122.28 o -7 4 1 2479.97 2545.77 47.47 o -6 4 1 15017.86 17143.15 124.26 o -5 4 1 11057.80 10403.41 85.97 o -4 4 1 9429.91 8568.99 82.90 o -2 4 1 2893.16 2723.59 38.82 o -1 4 1 48046.07 42414.31 293.28 o 0 4 1 5.28 37.28 7.27 o 1 4 1 42757.55 41763.83 496.89 o 2 4 1 3412.33 3481.68 25.85 o 3 4 1 29988.05 35756.31 137.58 o 4 4 1 6450.50 7529.09 76.15 o 5 4 1 10635.19 10944.04 89.35 o 6 4 1 18241.64 19000.92 131.72 o 7 4 1 360.79 413.34 21.53 o 8 4 1 12293.17 11846.35 128.73 o 9 4 1 199.64 224.18 16.84 o 10 4 1 13717.44 13666.43 114.44 o -11 5 1 4893.08 4618.62 71.93 o -10 5 1 461.01 529.23 24.75 o -9 5 1 7848.54 8509.38 118.89 o -8 5 1 2029.31 1939.60 45.68 o -7 5 1 11228.76 11446.40 128.62 o -6 5 1 435.26 495.31 24.14 o -5 5 1 7574.66 8307.80 81.19 o -4 5 1 24084.71 27843.04 109.07 o -3 5 1 8885.73 9312.90 46.14 o -1 5 1 94.80 135.69 18.78 o 0 5 1 20545.17 24149.44 465.16 o 1 5 1 511.93 543.87 21.79 o 2 5 1 22094.69 23775.02 150.97 o 3 5 1 8706.87 9057.27 64.12 o 5 5 1 8969.96 9155.68 85.81 o 6 5 1 2974.75 3008.90 54.52 o 7 5 1 15392.44 16633.67 167.75 o 8 5 1 2203.04 2050.51 47.57 o 9 5 1 8729.95 9709.28 131.18 o 10 5 1 198.04 202.28 16.61 o 11 5 1 5619.18 4775.61 71.42 o -11 6 1 656.81 613.32 28.13 o -10 6 1 4175.10 4792.50 72.71 o -9 6 1 606.09 580.09 29.28 o -8 6 1 4034.59 3913.46 71.10 o -7 6 1 1235.31 1318.63 39.45 o -6 6 1 5882.38 6531.05 89.51 o -5 6 1 9081.34 9892.66 113.07 o -4 6 1 806.62 819.89 39.80 o -2 6 1 1459.96 1287.87 28.95 o -1 6 1 22436.62 23335.21 773.32 o 0 6 1 29.18 63.83 7.92 o 1 6 1 25913.08 24798.23 132.99 o 2 6 1 473.92 565.09 12.60 o 3 6 1 30915.69 31089.96 142.72 o 4 6 1 1750.84 1771.06 18.69 o 5 6 1 9599.98 9837.97 113.27 o 6 6 1 2651.45 3213.38 59.73 o 7 6 1 3028.16 3113.00 61.95 o 8 6 1 2647.71 2634.63 57.31 o 9 6 1 1546.29 1746.35 46.86 o 10 6 1 1742.63 1559.53 44.65 o 11 6 1 249.48 262.08 20.51 o -10 7 1 35.48 34.04 11.32 o -9 7 1 2972.99 3117.15 70.00 o -8 7 1 77.05 113.29 16.52 o -7 7 1 4366.11 4305.15 77.83 o -6 7 1 1302.73 1380.06 40.39 o -5 7 1 5811.95 6407.16 88.68 o -4 7 1 127.88 148.95 33.82 o -3 7 1 2845.52 2982.08 28.05 o -1 7 1 500.31 538.63 28.57 o 0 7 1 349.84 328.86 12.63 o 1 7 1 572.16 478.63 13.31 o 3 7 1 2393.41 2279.08 65.73 o 4 7 1 1034.66 924.52 50.93 o 5 7 1 5155.31 5771.20 83.39 o 6 7 1 135.63 129.24 16.68 o 7 7 1 4903.57 4406.75 78.55 o 8 7 1 340.89 402.89 24.58 o 9 7 1 4289.99 4932.55 92.12 o 10 7 1 72.12 81.47 12.85 o -9 8 1 5.25 31.13 10.71 o -8 8 1 396.37 410.30 25.58 o -7 8 1 5.99 19.04 9.25 o -6 8 1 75.12 75.35 14.84 o -5 8 1 17.86 35.95 9.94 o -4 8 1 209.02 215.72 20.36 o -3 8 1 235.60 247.99 24.04 o -2 8 1 34.67 47.44 6.35 o -1 8 1 329.96 285.99 15.05 o 0 8 1 11.01 40.14 10.06 o 1 8 1 354.78 373.35 15.44 o 2 8 1 273.48 269.22 14.69 o 3 8 1 1199.46 1097.26 127.08 o 4 8 1 24.63 53.23 13.61 o 5 8 1 40.91 75.57 15.30 o 6 8 1 663.28 591.91 28.91 o 7 8 1 46.66 50.64 12.54 o 8 8 1 432.48 529.56 27.88 o 9 8 1 45.71 60.27 16.67 o -7 9 1 340.00 368.63 25.35 o -6 9 1 364.49 329.48 21.75 o -5 9 1 534.24 517.44 26.21 o -4 9 1 20.36 17.59 6.96 o -3 9 1 310.57 312.60 21.14 o -2 9 1 1788.66 1645.82 26.25 o -1 9 1 18.92 27.54 4.97 o 0 9 1 952.30 894.70 31.88 o 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686.33 612.97 28.52 o -9 0 2 13320.29 13979.06 106.81 o -8 0 2 4968.68 4559.13 55.42 o -7 0 2 27194.88 26107.67 140.63 o -6 0 2 1192.18 1067.70 98.96 o -3 0 2 23325.24 25920.41 99.59 o -1 0 2 4364.07 5539.16 40.90 o 0 0 2 17954.25 16468.59 101.26 o 7 0 2 18362.52 19789.20 111.03 o 8 0 2 3815.95 3531.89 46.38 o 9 0 2 10348.20 10295.45 111.33 o -9 1 2 651.32 607.17 19.41 o -6 1 2 7113.53 6499.30 245.53 o -4 1 2 7436.57 8175.35 272.29 o -2 1 2 229.42 282.32 7.70 o 1 1 2 30108.89 30681.62 632.55 o 2 1 2 132.42 152.75 9.00 o 4 1 2 9822.29 10026.52 76.32 o 5 1 2 9899.65 9359.97 67.08 o 6 1 2 10078.61 9951.79 72.85 o 7 1 2 9140.76 8989.12 88.29 o 8 1 2 16023.64 15849.49 98.83 o -10 2 2 656.48 395.30 18.79 o -9 2 2 3721.98 4009.43 63.21 o -8 2 2 2285.78 2028.49 38.67 o -7 2 2 5420.36 4621.61 31.26 o -6 2 2 1535.12 1519.41 28.80 o -3 2 2 4492.90 3950.43 29.10 o -2 2 2 17976.16 16860.98 101.49 o -1 2 2 4416.73 5668.59 53.80 o 1 2 2 4069.00 5010.39 41.10 o 2 2 2 12978.90 13799.05 85.66 o 3 2 2 3236.92 3333.40 177.16 o 4 2 2 26429.19 27697.50 110.07 o 5 2 2 12643.38 11496.64 63.79 o 6 2 2 190.71 182.13 8.28 o 7 2 2 6672.59 6800.77 65.69 o 8 2 2 2148.40 2203.01 42.20 o 9 2 2 4089.01 3809.66 60.98 o 10 2 2 3186.59 3264.41 54.70 o -10 3 2 5152.27 5360.69 86.27 o -9 3 2 130.38 126.56 13.54 o -8 3 2 7341.94 7598.16 91.64 o -7 3 2 153.26 164.32 14.47 o -6 3 2 3658.24 3628.65 49.45 o -5 3 2 1719.37 1783.46 32.10 o -4 3 2 2199.79 2133.03 34.14 o -2 3 2 628.50 654.90 16.90 o -1 3 2 1348.90 1957.95 27.57 o 0 3 2 1.54 26.25 2.39 o 1 3 2 242.00 371.96 12.04 o 2 3 2 1444.14 1548.14 12.37 o 3 3 2 9463.79 10036.18 84.46 o 4 3 2 1105.65 1075.75 24.45 o 5 3 2 2971.91 3033.10 42.19 o 6 3 2 2638.23 2910.34 44.58 o 7 3 2 792.27 741.77 24.27 o 8 3 2 5334.29 5757.36 77.87 o 9 3 2 217.36 211.96 15.31 o 10 3 2 3510.85 3710.21 69.50 o -11 4 2 32.40 34.57 8.49 o -10 4 2 80.41 51.18 12.01 o -9 4 2 20.41 22.94 8.34 o -8 4 2 1558.86 1695.66 40.82 o -7 4 2 1071.96 998.02 29.91 o -6 4 2 202.12 226.16 16.08 o -5 4 2 501.54 504.92 19.56 o -4 4 2 5421.92 4133.58 157.51 o -3 4 2 2641.86 2623.66 40.34 o -2 4 2 2596.82 2874.79 29.86 o -1 4 2 664.74 811.15 16.16 o 0 4 2 334.41 380.05 13.80 o 1 4 2 195.90 227.74 26.24 o 2 4 2 3899.58 3972.16 55.30 o 3 4 2 1865.43 1861.39 20.09 o 4 4 2 5885.44 5096.16 76.92 o 5 4 2 231.52 247.44 15.01 o 6 4 2 1049.56 1127.90 29.61 o 7 4 2 398.96 406.59 20.77 o 8 4 2 2564.68 2778.96 52.54 o 9 4 2 74.45 105.64 12.62 o 10 4 2 306.73 309.49 19.45 o -11 5 2 512.90 478.33 24.29 o -10 5 2 1107.69 1051.52 34.79 o -9 5 2 1517.28 1701.63 44.10 o -8 5 2 3190.03 3634.91 65.61 o -7 5 2 2118.85 2092.49 46.04 o -6 5 2 4068.21 3933.69 62.31 o -5 5 2 207.66 218.59 16.00 o -3 5 2 2024.50 2089.60 37.44 o -2 5 2 2151.41 2094.48 21.37 o -1 5 2 688.38 576.89 33.45 o 0 5 2 38.04 56.71 8.03 o 1 5 2 1846.70 1671.09 41.60 o 2 5 2 2806.94 2629.30 31.96 o 3 5 2 3298.50 3385.34 82.97 o 4 5 2 6389.79 6419.07 68.26 o 5 5 2 25.94 49.49 10.02 o 6 5 2 3497.65 3468.32 59.25 o 7 5 2 509.50 524.13 25.45 o 8 5 2 1430.01 1710.81 44.17 o 9 5 2 325.59 383.80 23.20 o 10 5 2 530.21 637.04 28.97 o 11 5 2 100.39 96.16 14.46 o -10 6 2 228.24 205.05 17.14 o -9 6 2 3884.97 3958.15 76.49 o -8 6 2 1102.95 1165.63 37.19 o -7 6 2 3469.56 3542.30 66.18 o -6 6 2 9192.06 9308.43 113.61 o -5 6 2 700.51 670.99 26.63 o -4 6 2 236.84 235.58 16.74 o -3 6 2 237.86 215.53 12.30 o -1 6 2 18.32 29.14 4.55 o 0 6 2 6868.88 7343.14 260.85 o 1 6 2 12.30 25.82 3.95 o 2 6 2 9394.16 9253.63 138.89 o 3 6 2 46.55 54.79 6.40 o 4 6 2 112.98 108.21 4.68 o 5 6 2 597.60 626.36 27.39 o 6 6 2 11161.65 11586.18 130.31 o 7 6 2 2622.81 3143.94 62.14 o 8 6 2 156.59 192.92 20.20 o 9 6 2 2955.81 2875.01 62.60 o 10 6 2 564.03 698.39 29.12 o -9 7 2 37.03 45.51 13.08 o -8 7 2 5948.41 6682.37 111.19 o -7 7 2 790.64 829.65 32.46 o -6 7 2 8902.27 9047.53 121.04 o -5 7 2 6536.46 6546.86 90.14 o -2 7 2 4608.50 4353.02 144.86 o -1 7 2 23954.53 27866.74 652.43 o 0 7 2 103.70 128.81 14.31 o 1 7 2 23163.43 26550.09 671.77 o 2 7 2 3665.38 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