#------------------------------------------------------------------------------ #$Date: 2019-04-30 05:24:00 +0300 (Tue, 30 Apr 2019) $ #$Revision: 214848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/16/2021614.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_2021614 _cell_angle_alpha 90.000 _cell_angle_beta 114.281 _cell_angle_gamma 90.000 _cell_length_a 11.0764 _cell_length_b 9.6272 _cell_length_c 10.1113 _exptl_crystal_F_000 710.96 _reflns_d_resolution_high 0.7110 _cod_data_source_file qp3022Isup2.hkl _cod_data_source_block I _shelx_title ' CJ_Eu_ROOM_0ma_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 248.73 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 13211.98 13599.72 161.14 o 3 0 0 31896.88 32876.45 376.34 o 4 0 0 72.03 79.82 8.17 o 5 0 0 61868.13 63343.23 1324.82 o 6 0 0 18526.24 19554.47 375.56 o 7 0 0 2205.98 2189.84 47.72 o 8 0 0 16503.12 16920.94 288.43 o 9 0 0 3280.76 3269.78 68.69 o 10 0 0 12704.61 12165.72 542.08 o 11 0 0 5043.17 5097.69 122.51 o 12 0 0 819.44 791.72 72.31 o 13 0 0 7321.94 7473.69 157.89 o 14 0 0 2134.50 2193.95 128.45 o 1 1 0 5073.79 5179.54 77.22 o 2 1 0 3214.58 3343.03 23.36 o 3 1 0 2091.24 2133.36 19.49 o 4 1 0 667.64 656.51 13.63 o 5 1 0 1122.45 1205.01 19.94 o 6 1 0 861.58 873.68 27.16 o 7 1 0 2738.59 2730.47 42.44 o 8 1 0 419.95 401.69 17.93 o 9 1 0 1044.41 1073.36 26.74 o 10 1 0 1038.84 1067.81 33.53 o 11 1 0 270.20 343.45 25.95 o 12 1 0 544.50 516.50 36.04 o 13 1 0 123.91 143.13 29.13 o 14 1 0 107.88 129.74 28.32 o 0 2 0 53937.99 51015.10 588.19 o 1 2 0 8739.61 8688.52 49.60 o 2 2 0 2534.11 2432.30 17.82 o 3 2 0 15173.12 15115.27 127.24 o 4 2 0 2.46 11.35 5.76 o 5 2 0 23354.25 23635.49 347.65 o 6 2 0 9189.50 9389.70 85.55 o 7 2 0 5709.33 5660.28 56.89 o 8 2 0 9736.90 9704.26 111.30 o 9 2 0 2406.81 2404.19 49.97 o 10 2 0 5460.73 5423.38 81.04 o 11 2 0 3725.00 3647.58 63.90 o 12 2 0 286.44 322.59 26.86 o 13 2 0 6063.78 5797.19 106.25 o 14 2 0 1857.99 1830.99 66.03 o 1 3 0 17264.91 16765.30 97.62 o 2 3 0 9799.28 9956.80 65.89 o 3 3 0 3639.91 3848.48 28.70 o 4 3 0 24385.17 24174.46 202.32 o 5 3 0 274.68 281.27 13.27 o 6 3 0 11032.11 11070.83 95.35 o 7 3 0 10090.67 10031.58 96.44 o 8 3 0 147.78 158.81 13.27 o 9 3 0 8218.38 8075.72 196.81 o 10 3 0 2607.26 2549.45 68.08 o 11 3 0 1201.84 1213.79 40.27 o 12 3 0 4399.28 4374.43 76.07 o 13 3 0 155.56 180.72 31.72 o 0 4 0 5190.79 5082.63 56.25 o 1 4 0 1688.13 1783.59 17.06 o 2 4 0 4116.47 4208.04 34.59 o 3 4 0 8683.51 8526.25 57.01 o 4 4 0 899.59 944.75 12.96 o 5 4 0 3579.89 3450.34 33.58 o 6 4 0 2005.42 2085.29 29.31 o 7 4 0 1911.39 1884.19 28.98 o 8 4 0 6462.96 6246.21 62.86 o 9 4 0 422.15 474.89 21.77 o 10 4 0 646.23 649.20 22.19 o 11 4 0 1246.28 1220.62 41.98 o 12 4 0 48.79 44.26 22.43 o 13 4 0 1893.06 1910.81 78.82 o 1 5 0 27728.95 27360.85 175.42 o 2 5 0 22007.74 21884.69 186.68 o 3 5 0 4854.95 4827.66 41.33 o 4 5 0 27818.65 28068.55 257.01 o 5 5 0 2361.78 2388.77 27.22 o 6 5 0 10407.10 10410.17 83.20 o 7 5 0 14569.56 14542.04 118.45 o 8 5 0 331.22 346.32 17.52 o 9 5 0 10871.18 10894.03 95.15 o 10 5 0 3503.23 3437.57 47.06 o 11 5 0 1334.41 1312.36 36.04 o 12 5 0 6617.59 6631.01 84.55 o 13 5 0 90.13 96.35 24.20 o 0 6 0 581.38 605.85 16.43 o 1 6 0 72.94 95.49 8.27 o 2 6 0 60.50 88.23 7.21 o 3 6 0 782.34 793.14 16.50 o 4 6 0 1402.52 1398.04 19.11 o 5 6 0 137.92 140.54 7.67 o 6 6 0 100.04 103.76 9.24 o 7 6 0 5.44 17.69 9.13 o 8 6 0 100.70 87.78 14.07 o 9 6 0 247.51 250.07 19.18 o 10 6 0 10.69 23.68 17.33 o 11 6 0 2.61 -0.39 16.92 o 12 6 0 0.32 34.01 24.58 o 1 7 0 17177.62 16983.04 129.37 o 2 7 0 11170.54 11151.89 95.00 o 3 7 0 2327.45 2317.47 36.80 o 4 7 0 8902.27 8936.59 72.28 o 5 7 0 1122.40 1075.32 24.87 o 6 7 0 5461.16 5563.64 71.64 o 7 7 0 10492.03 10382.78 116.53 o 8 7 0 17.84 32.47 12.06 o 9 7 0 6103.23 6040.24 71.17 o 10 7 0 1891.49 1873.63 48.27 o 11 7 0 1795.20 1789.69 56.48 o 12 7 0 5189.96 5295.05 86.52 o 0 8 0 9677.13 9627.35 125.32 o 1 8 0 232.28 244.33 14.79 o 2 8 0 4235.70 4192.25 45.23 o 3 8 0 5678.42 5707.05 63.57 o 4 8 0 104.57 101.28 12.99 o 5 8 0 4080.05 3915.86 89.17 o 6 8 0 2104.05 2052.48 40.83 o 7 8 0 1047.43 1058.57 35.05 o 8 8 0 3617.46 3549.91 57.08 o 9 8 0 524.27 565.00 31.95 o 10 8 0 1785.33 1737.56 54.91 o 11 8 0 973.24 966.46 45.61 o 1 9 0 4919.31 4820.74 58.86 o 2 9 0 2575.16 2519.27 39.19 o 3 9 0 167.10 191.40 15.63 o 4 9 0 3442.80 3282.38 45.53 o 5 9 0 14.04 43.25 13.72 o 6 9 0 4186.75 4167.13 54.41 o 7 9 0 2802.79 2759.02 57.10 o 8 9 0 1.08 -5.50 18.17 o 9 9 0 1449.23 1388.97 49.62 o 10 9 0 235.64 211.39 30.38 o 0 10 0 7021.28 6951.39 192.05 o 1 10 0 1197.44 1195.20 30.90 o 2 10 0 2263.70 2258.58 37.24 o 3 10 0 5197.08 5144.34 59.01 o 4 10 0 421.39 433.81 23.11 o 5 10 0 5653.04 5633.14 69.66 o 6 10 0 3338.02 3280.86 48.41 o 7 10 0 1316.11 1322.64 38.87 o 8 10 0 4053.98 4081.94 68.31 o 9 10 0 311.81 326.92 32.74 o 1 11 0 172.70 176.79 17.52 o 2 11 0 0.56 -8.47 15.73 o 3 11 0 44.48 55.58 17.64 o 4 11 0 14.49 4.27 16.26 o 5 11 0 21.72 25.38 17.08 o 6 11 0 460.67 451.83 25.77 o 7 11 0 109.28 114.17 23.12 o 8 11 0 95.66 94.06 24.22 o 0 12 0 6071.48 5917.29 100.78 o 1 12 0 789.35 770.55 36.71 o 2 12 0 2509.92 2487.21 47.76 o 3 12 0 4693.35 4677.92 66.47 o 4 12 0 97.44 120.83 20.86 o 5 12 0 3986.48 4079.35 65.37 o 6 12 0 2021.44 1994.61 59.59 o 1 13 0 704.28 752.97 33.02 o 2 13 0 594.22 546.53 30.20 o 3 13 0 214.36 212.71 23.92 o -14 1 1 1558.47 1410.61 57.34 o -13 1 1 2159.38 2186.17 61.92 o -12 1 1 6772.86 6663.19 101.28 o -11 1 1 660.80 685.87 38.38 o -10 1 1 12836.13 13037.47 151.12 o -9 1 1 4795.31 4956.89 63.33 o -8 1 1 2040.29 2010.06 35.00 o -7 1 1 22430.66 23189.40 326.05 o -6 1 1 2325.27 2300.86 25.92 o -5 1 1 25834.29 26658.49 256.42 o -4 1 1 31910.72 32417.18 315.35 o -3 1 1 1004.27 1086.23 9.81 o -2 1 1 36422.49 38391.59 407.88 o -1 1 1 31997.76 31657.90 402.35 o 0 1 1 22361.54 21595.14 229.13 o 1 1 1 37149.76 35897.51 397.32 o 2 1 1 1614.06 1533.93 20.10 o 3 1 1 38450.54 36901.72 384.96 o 4 1 1 28319.34 28404.88 289.68 o 5 1 1 1401.16 1393.98 32.37 o 6 1 1 18846.80 19124.36 175.06 o 7 1 1 1159.76 1203.70 23.35 o 8 1 1 6919.44 7098.25 77.73 o 9 1 1 21655.60 21894.12 219.04 o 10 1 1 52.71 69.37 16.91 o 11 1 1 7828.68 7771.96 112.80 o 12 1 1 4681.60 4624.47 88.96 o 13 1 1 613.22 713.36 42.43 o -14 2 1 1055.73 1008.33 52.88 o -13 2 1 1231.75 1123.42 49.21 o -12 2 1 217.38 244.23 25.15 o -11 2 1 3859.18 3720.41 63.28 o -10 2 1 864.98 867.48 31.27 o -9 2 1 527.35 471.22 25.33 o -8 2 1 4401.56 4359.99 59.34 o -7 2 1 25.48 30.25 8.34 o -6 2 1 6671.37 6776.06 80.67 o -5 2 1 1280.47 1147.17 16.21 o -4 2 1 10.25 26.76 3.83 o -3 2 1 114.73 115.16 4.72 o -2 2 1 754.19 759.66 7.81 o -1 2 1 7809.15 8584.25 44.94 o 0 2 1 5807.23 5749.95 35.56 o 1 2 1 1676.78 1702.48 13.00 o 2 2 1 14125.08 14008.54 89.70 o 3 2 1 2964.63 3081.80 29.87 o 4 2 1 5906.46 6159.56 50.77 o 5 2 1 7734.72 7664.93 72.05 o 6 2 1 625.31 666.52 18.61 o 7 2 1 2873.88 2846.17 46.53 o 8 2 1 5991.32 6048.77 79.94 o 9 2 1 249.27 263.47 24.37 o 10 2 1 3349.71 3182.91 57.85 o 11 2 1 1087.03 1047.26 38.67 o 12 2 1 519.38 452.47 42.13 o 13 2 1 1713.62 1672.44 55.81 o -14 3 1 1063.71 992.79 53.86 o -13 3 1 1692.41 1658.63 51.05 o -12 3 1 2730.73 2683.15 57.35 o -11 3 1 53.84 58.29 18.66 o -10 3 1 5528.80 5355.14 83.11 o -9 3 1 3697.34 3648.27 40.29 o -8 3 1 523.11 522.78 15.38 o -7 3 1 4510.78 4583.50 47.52 o -6 3 1 147.74 163.02 9.15 o -5 3 1 8440.33 8399.74 65.56 o -4 3 1 26596.52 27021.14 258.44 o -3 3 1 112.41 140.37 5.43 o -2 3 1 6716.63 6477.93 41.10 o -1 3 1 548.35 493.75 7.41 o 0 3 1 12472.23 12646.14 80.66 o 1 3 1 24490.30 23969.24 171.33 o 2 3 1 2606.65 2600.01 21.38 o 3 3 1 8623.53 8673.23 84.00 o 4 3 1 13331.05 13042.47 107.15 o 5 3 1 55.20 97.27 8.01 o 6 3 1 14482.25 14600.89 120.89 o 7 3 1 2042.65 2038.78 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8.22 o 3 7 1 1130.13 1124.27 21.10 o 4 7 1 879.36 861.41 17.84 o 5 7 1 391.15 384.33 14.65 o 6 7 1 2299.42 2223.86 52.30 o 7 7 1 137.83 180.59 16.21 o 8 7 1 89.12 99.77 15.31 o 9 7 1 1001.14 971.36 41.89 o 10 7 1 59.89 48.55 20.13 o 11 7 1 992.44 1007.13 40.04 o -11 8 1 3094.09 3082.12 67.27 o -10 8 1 742.45 746.39 39.57 o -9 8 1 2752.91 2734.74 50.49 o -8 8 1 4423.17 4334.76 63.01 o -7 8 1 248.38 270.90 21.70 o -6 8 1 7265.99 7077.73 75.20 o -5 8 1 4955.18 4844.74 66.83 o -4 8 1 2681.00 2656.49 40.25 o -3 8 1 11957.03 11969.84 97.16 o -2 8 1 892.97 890.67 24.65 o -1 8 1 5578.30 5544.27 54.62 o 0 8 1 9563.18 9399.14 87.02 o 1 8 1 183.39 194.73 13.99 o 2 8 1 11631.44 11497.18 92.28 o 3 8 1 3330.11 3284.85 40.01 o 4 8 1 1516.62 1514.73 28.42 o 5 8 1 7093.83 7052.71 66.79 o 6 8 1 87.75 91.27 17.95 o 7 8 1 4386.65 4328.55 59.51 o 8 8 1 2544.56 2472.67 51.42 o 9 8 1 531.83 554.33 35.04 o 10 8 1 4948.80 4965.01 86.37 o -11 9 1 48.01 51.71 27.32 o -10 9 1 3193.76 3262.96 79.43 o -9 9 1 2160.30 2141.72 48.93 o -8 9 1 651.42 600.32 32.28 o -7 9 1 5172.43 5160.21 71.60 o -6 9 1 461.06 484.88 22.61 o -5 9 1 2342.08 2402.32 40.93 o -4 9 1 4748.66 4798.25 59.91 o -3 9 1 742.00 694.63 21.15 o -2 9 1 6064.79 5936.21 64.90 o -1 9 1 3280.89 3208.77 46.71 o 0 9 1 2508.54 2537.44 40.59 o 1 9 1 8167.65 8103.10 83.49 o 2 9 1 85.55 106.47 18.10 o 3 9 1 7669.88 7500.16 73.58 o 4 9 1 4435.28 4289.54 57.41 o 5 9 1 88.99 99.74 15.22 o 6 9 1 7412.58 7495.50 86.83 o 7 9 1 1306.37 1272.17 36.71 o 8 9 1 933.94 1000.53 38.30 o 9 9 1 3624.85 3629.10 70.67 o 10 9 1 73.29 111.53 26.95 o -9 10 1 589.65 642.62 33.93 o -8 10 1 636.60 585.38 31.68 o -7 10 1 86.98 105.38 22.20 o -6 10 1 1170.44 1131.05 45.78 o -5 10 1 1194.98 1176.97 38.11 o -4 10 1 253.76 267.49 19.12 o -3 10 1 1243.04 1265.48 28.39 o -2 10 1 337.16 346.67 17.30 o -1 10 1 594.93 595.42 27.31 o 0 10 1 698.06 700.14 27.07 o 1 10 1 191.28 201.10 14.86 o 2 10 1 825.05 777.79 28.20 o 3 10 1 612.80 585.62 25.75 o 4 10 1 151.02 149.51 18.37 o 5 10 1 1040.58 1044.51 31.01 o 6 10 1 1.61 6.26 17.85 o 7 10 1 442.14 432.42 27.89 o 8 10 1 187.62 176.44 25.92 o 9 10 1 183.77 154.76 34.08 o -8 11 1 468.75 437.38 31.15 o -7 11 1 5000.47 4982.26 73.03 o -6 11 1 770.68 818.20 32.56 o -5 11 1 1778.18 1822.66 39.80 o -4 11 1 5326.69 5419.89 66.90 o -3 11 1 123.78 114.15 15.18 o -2 11 1 5312.25 5329.99 64.65 o -1 11 1 2394.43 2364.73 41.55 o 0 11 1 1551.54 1597.01 36.64 o 1 11 1 5081.94 5039.79 64.72 o 2 11 1 378.80 383.87 23.37 o 3 11 1 4570.21 4484.72 65.51 o 4 11 1 3844.50 3905.61 61.51 o 5 11 1 65.41 48.66 19.24 o 6 11 1 5650.95 5686.68 85.22 o 7 11 1 1059.18 1075.18 41.48 o -6 12 1 87.80 102.14 21.27 o -5 12 1 145.59 169.44 21.12 o -4 12 1 18.66 24.29 19.01 o -3 12 1 321.02 372.61 25.15 o -2 12 1 16.69 4.22 17.76 o -1 12 1 311.70 324.65 22.84 o 0 12 1 167.37 138.50 20.16 o 1 12 1 85.24 66.16 19.18 o 2 12 1 43.93 49.95 19.74 o 3 12 1 35.96 26.10 19.07 o 4 12 1 148.04 151.56 22.76 o 5 12 1 167.65 130.57 23.08 o 6 12 1 6.30 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