#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107611.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_2107611 _cell_angle_alpha 90.000 _cell_angle_beta 91.801 _cell_angle_gamma 90.000 _cell_length_a 9.5273 _cell_length_b 12.7522 _cell_length_c 9.1401 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7996 _cod_data_source_file xk5029bPdT31sup72.hkl _cod_data_source_block bPdT31 _shelx_title ' PDJPTE1_31_470_00 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.22 _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 1 0 0 14265.92 13870.80 150.41 o 2 0 0 37665.01 36592.21 346.15 o 3 0 0 53833.21 48377.35 495.53 o 4 0 0 1710.93 1550.42 109.11 o 5 0 0 10198.22 10080.49 327.25 o 6 0 0 2626.23 2892.04 202.64 o 7 0 0 0.72 -32.39 39.74 o 9 0 0 266.67 250.13 25.73 o 10 0 0 43.80 45.43 12.21 o 11 0 0 168.18 146.64 23.55 o 1 1 0 912.09 931.32 23.94 o 2 1 0 88.54 128.47 16.88 o 3 1 0 2782.28 2881.82 121.40 o 4 1 0 12.89 1.51 13.94 o 5 1 0 71.95 60.68 49.69 o 6 1 0 8.35 19.35 30.97 o 7 1 0 28.71 27.76 10.52 o 8 1 0 15.23 28.97 13.30 o 9 1 0 1.34 -5.07 12.65 o 10 1 0 10.99 13.80 8.28 o 11 1 0 8.60 -7.05 9.68 o 0 2 0 50931.09 46965.15 282.86 o 1 2 0 3503.60 3821.20 64.33 o 2 2 0 9325.04 9860.89 139.05 o 3 2 0 17156.26 16410.91 382.68 o 4 2 0 345.59 267.21 34.67 o 5 2 0 2486.98 2319.46 149.21 o 6 2 0 651.10 570.95 90.28 o 7 2 0 99.14 86.39 14.96 o 8 2 0 314.76 313.86 28.64 o 9 2 0 150.79 139.07 20.25 o 10 2 0 40.14 22.04 11.15 o 11 2 0 90.25 79.70 12.35 o 1 3 0 57.27 52.62 11.99 o 2 3 0 145.37 197.74 29.56 o 3 3 0 66.97 49.14 20.87 o 4 3 0 428.48 298.24 48.93 o 5 3 0 987.98 794.45 85.84 o 6 3 0 164.25 201.24 38.68 o 7 3 0 38.06 41.95 12.15 o 8 3 0 9.39 3.00 12.62 o 9 3 0 0.06 6.72 17.23 o 10 3 0 0.44 13.50 10.12 o 11 3 0 1.66 -14.79 14.79 o 0 4 0 29579.88 26800.83 314.84 o 1 4 0 4957.52 4591.20 83.52 o 2 4 0 13238.69 13282.06 241.43 o 3 4 0 11126.33 11207.36 249.87 o 4 4 0 343.29 363.28 54.40 o 5 4 0 2734.62 2602.39 118.05 o 6 4 0 1616.65 1611.09 70.57 o 7 4 0 29.25 35.64 11.76 o 8 4 0 415.09 445.45 27.01 o 9 4 0 110.06 120.73 19.87 o 10 4 0 33.99 32.85 8.75 o 11 4 0 97.20 68.04 23.74 o 1 5 0 701.25 681.66 37.36 o 2 5 0 2414.17 2512.26 88.71 o 3 5 0 1550.41 1495.45 74.06 o 4 5 0 306.19 217.50 37.31 o 5 5 0 891.90 933.66 117.29 o 6 5 0 311.01 299.57 32.35 o 7 5 0 137.83 137.06 29.07 o 8 5 0 85.58 97.45 18.35 o 9 5 0 2.90 -13.22 13.22 o 10 5 0 9.19 6.49 12.44 o 11 5 0 1.42 -12.79 12.79 o 0 6 0 32804.49 31896.50 437.32 o 1 6 0 7768.96 7541.70 134.93 o 2 6 0 10860.88 11160.70 284.37 o 3 6 0 19862.28 19848.71 463.42 o 4 6 0 127.73 137.65 48.42 o 5 6 0 4767.41 4940.51 122.22 o 6 6 0 2799.63 2844.45 100.01 o 7 6 0 46.61 26.72 12.12 o 8 6 0 903.28 967.64 50.00 o 9 6 0 219.82 247.40 50.26 o 10 6 0 20.36 19.65 9.27 o 1 7 0 966.52 833.02 66.78 o 2 7 0 253.25 237.08 50.03 o 3 7 0 631.42 597.23 85.65 o 4 7 0 197.14 149.13 49.57 o 5 7 0 144.40 134.13 16.25 o 6 7 0 30.61 22.33 19.79 o 7 7 0 5.04 -12.74 12.74 o 8 7 0 1.67 13.67 13.05 o 9 7 0 11.66 1.43 11.55 o 10 7 0 5.74 99.97 20.75 o 0 8 0 1299.84 1112.20 131.96 o 1 8 0 315.28 388.19 50.78 o 2 8 0 404.11 351.28 63.89 o 3 8 0 1829.77 1764.66 102.12 o 4 8 0 143.59 146.12 47.88 o 5 8 0 601.42 577.07 33.02 o 6 8 0 656.62 614.81 40.38 o 7 8 0 1.14 -1.20 13.82 o 8 8 0 268.97 248.40 36.02 o 9 8 0 77.84 71.58 18.96 o 10 8 0 12.22 -7.59 7.59 o 1 9 0 90.12 100.95 15.15 o 2 9 0 377.59 412.95 23.15 o 3 9 0 1214.20 1250.98 49.24 o 4 9 0 15.38 12.49 11.00 o 5 9 0 419.30 428.61 33.06 o 6 9 0 54.12 71.41 30.29 o 7 9 0 2.16 -11.54 19.07 o 8 9 0 25.11 50.59 19.56 o 9 9 0 10.44 8.01 11.04 o 0 10 0 3577.16 3428.21 113.71 o 1 10 0 536.66 523.90 33.95 o 2 10 0 1169.59 1136.66 48.96 o 3 10 0 1801.26 1658.13 89.07 o 4 10 0 42.59 30.41 11.91 o 5 10 0 1121.12 1161.91 52.24 o 6 10 0 468.43 450.89 31.74 o 7 10 0 68.48 78.74 22.67 o 8 10 0 313.12 301.17 32.19 o 9 10 0 69.43 73.66 13.83 o 1 11 0 461.37 474.99 35.28 o 2 11 0 716.89 735.07 42.24 o 3 11 0 84.68 74.42 15.12 o 4 11 0 367.47 348.37 29.15 o 5 11 0 187.85 181.90 21.40 o 6 11 0 0.78 7.08 9.15 o 7 11 0 47.32 35.28 16.20 o 8 11 0 14.15 -3.76 9.82 o 0 12 0 1768.62 1768.18 93.06 o 1 12 0 361.73 349.31 30.15 o 2 12 0 638.99 640.57 40.58 o 3 12 0 1352.06 1304.23 78.48 o 4 12 0 21.37 20.88 10.04 o 5 12 0 707.14 607.47 26.67 o 6 12 0 443.17 386.24 37.15 o 7 12 0 2.49 -5.11 9.70 o 1 13 0 50.74 60.93 28.65 o 2 13 0 20.04 40.79 17.63 o 3 13 0 1.70 -7.34 15.10 o 4 13 0 28.51 18.57 13.09 o 5 13 0 11.73 6.53 8.27 o 0 14 0 19.07 32.10 14.46 o 1 14 0 2.93 22.20 13.95 o 2 14 0 31.67 14.96 14.46 o 3 14 0 38.69 34.74 15.42 o 4 14 0 0.36 17.59 6.85 o 2 15 0 50.70 43.86 11.10 o 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93.20 o -1 2 1 213.25 162.34 17.26 o 0 2 1 1385.04 1582.69 46.71 o 1 2 1 56.82 80.86 13.53 o 2 2 1 1613.59 1531.65 29.59 o 3 2 1 24.43 23.19 7.33 o 4 2 1 69.31 91.28 15.33 o 5 2 1 2.62 12.20 18.10 o 6 2 1 82.68 103.56 44.07 o 7 2 1 11.21 7.88 9.57 o 8 2 1 9.49 -2.55 20.92 o 9 2 1 0.00 -4.17 12.46 o 10 2 1 2.89 -9.69 9.69 o 11 2 1 0.03 28.30 20.24 o -11 3 1 197.79 180.90 18.45 o -10 3 1 6.98 4.74 15.21 o -9 3 1 504.33 549.96 38.58 o -8 3 1 287.65 288.74 22.18 o -7 3 1 5.79 14.40 10.38 o -6 3 1 501.88 425.78 82.38 o -5 3 1 41.91 39.12 20.79 o -4 3 1 349.17 341.91 43.80 o -3 3 1 480.17 400.95 40.26 o -2 3 1 262.75 282.93 113.19 o -1 3 1 1002.98 845.73 46.48 o 0 3 1 1932.23 1876.26 43.72 o 1 3 1 2091.39 2340.18 71.65 o 2 3 1 5769.01 5547.72 234.08 o 3 3 1 8320.28 8179.73 138.94 o 4 3 1 152.66 141.50 43.79 o 5 3 1 5626.75 5834.54 200.77 o 6 3 1 2081.98 2206.52 179.11 o 7 3 1 128.66 124.21 12.22 o 8 3 1 991.56 1049.84 50.15 o 9 3 1 84.01 55.91 24.49 o 10 3 1 42.10 34.01 20.98 o 11 3 1 64.31 70.15 14.69 o -11 4 1 3.31 -8.20 11.05 o -10 4 1 7.87 -12.04 16.51 o -9 4 1 14.46 -12.69 12.69 o -8 4 1 5.48 -1.30 8.44 o -7 4 1 63.27 32.08 13.39 o -6 4 1 10.28 7.91 9.66 o -5 4 1 205.00 139.89 36.93 o -4 4 1 0.03 -3.14 21.01 o -3 4 1 3175.64 2998.56 158.22 o -2 4 1 1093.62 1017.08 88.22 o -1 4 1 2430.49 2474.61 89.18 o 0 4 1 9149.33 9608.42 173.17 o 1 4 1 254.69 196.40 9.25 o 2 4 1 517.78 578.51 100.15 o 3 4 1 9.99 14.29 6.90 o 4 4 1 236.54 253.89 56.64 o 5 4 1 807.27 698.14 96.85 o 6 4 1 19.22 23.17 10.72 o 7 4 1 262.24 219.15 21.86 o 8 4 1 106.90 69.22 16.30 o 9 4 1 3.80 7.02 15.97 o 10 4 1 42.70 31.83 11.43 o 11 4 1 2.11 -1.10 11.21 o -11 5 1 152.90 128.90 19.12 o -10 5 1 0.10 -4.83 17.63 o -9 5 1 574.01 582.78 37.73 o -8 5 1 862.16 885.28 48.03 o -7 5 1 74.09 99.43 19.46 o -6 5 1 3029.85 3255.41 67.80 o -5 5 1 1578.23 1605.00 142.03 o -4 5 1 1249.01 1121.20 109.20 o -3 5 1 11432.47 10932.50 316.59 o -2 5 1 2552.24 2380.32 170.12 o -1 5 1 12783.72 12678.95 222.68 o 0 5 1 37490.94 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28.44 o -6 7 1 1386.82 1388.52 59.30 o -5 7 1 763.45 761.53 40.57 o -4 7 1 1164.33 1198.38 47.34 o -3 7 1 5132.02 5357.43 256.36 o -2 7 1 326.13 322.57 43.85 o -1 7 1 2769.59 2942.09 96.59 o 0 7 1 8827.07 9019.07 223.40 o 1 7 1 435.37 347.22 37.27 o 2 7 1 6970.82 6910.01 280.05 o 3 7 1 5586.09 5347.16 264.95 o 4 7 1 173.22 117.31 39.41 o 5 7 1 2937.96 2908.91 72.37 o 6 7 1 1164.67 1242.77 74.28 o 7 7 1 134.60 158.23 30.23 o 8 7 1 699.86 734.92 42.83 o 9 7 1 110.48 119.61 26.41 o 10 7 1 70.35 84.21 16.29 o -9 8 1 60.32 72.96 18.96 o -8 8 1 85.29 68.33 22.78 o -7 8 1 37.00 42.43 21.48 o -6 8 1 283.66 254.18 38.77 o -5 8 1 0.18 12.33 11.19 o -4 8 1 130.99 114.53 17.26 o -3 8 1 1.44 3.36 9.53 o -2 8 1 32.49 13.33 31.27 o -1 8 1 203.54 115.01 44.98 o 0 8 1 2383.59 2417.66 103.90 o 1 8 1 3.18 39.17 20.65 o 2 8 1 233.38 191.42 55.12 o 3 8 1 295.67 327.81 33.77 o 4 8 1 149.06 122.94 22.78 o 5 8 1 22.14 14.39 25.12 o 6 8 1 8.54 14.02 20.29 o 7 8 1 77.44 50.16 26.15 o 8 8 1 25.14 26.18 13.34 o 9 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12.08 o 6 10 1 0.92 17.53 18.25 o 7 10 1 169.30 129.63 26.32 o 8 10 1 36.44 35.66 15.55 o 9 10 1 7.99 18.98 9.35 o -8 11 1 158.78 118.45 18.24 o -7 11 1 22.94 42.21 14.17 o -6 11 1 1172.90 1176.20 93.51 o -5 11 1 801.67 806.48 33.61 o -4 11 1 353.18 322.36 35.65 o -3 11 1 3349.99 3481.47 88.83 o -2 11 1 671.71 710.35 55.51 o -1 11 1 2192.00 2305.35 99.17 o 0 11 1 3740.86 3877.85 97.83 o 1 11 1 51.86 34.99 12.78 o 2 11 1 2852.05 2832.61 83.20 o 3 11 1 1895.88 1846.86 87.09 o 4 11 1 90.01 82.97 16.92 o 5 11 1 1040.53 955.27 45.55 o 6 11 1 213.67 220.95 27.40 o 7 11 1 84.15 94.99 19.39 o 8 11 1 278.36 292.26 25.98 o -7 12 1 32.04 27.95 11.27 o -6 12 1 36.32 24.39 12.24 o -5 12 1 22.20 16.40 6.99 o -4 12 1 76.06 65.92 17.22 o -3 12 1 1.95 -7.38 16.94 o -2 12 1 242.18 258.84 25.34 o -1 12 1 190.17 191.07 23.47 o 0 12 1 247.03 218.34 39.52 o 1 12 1 413.91 418.96 34.09 o 2 12 1 8.40 -1.71 17.20 o 3 12 1 264.88 306.50 40.57 o 4 12 1 152.03 147.20 25.31 o 5 12 1 1.15 6.16 10.68 o 6 12 1 32.01 33.09 8.77 o 7 12 1 37.20 33.81 11.03 o -6 13 1 339.08 257.06 21.88 o -5 13 1 94.94 70.38 14.85 o -4 13 1 226.97 224.88 21.00 o -3 13 1 735.87 821.06 58.48 o -2 13 1 124.09 102.40 24.12 o -1 13 1 285.88 298.99 27.99 o 0 13 1 477.51 458.54 32.62 o 1 13 1 36.37 42.97 12.54 o 2 13 1 102.57 80.32 22.99 o 3 13 1 196.38 174.40 29.87 o 4 13 1 4.22 4.96 12.53 o 5 13 1 121.25 120.22 19.63 o 6 13 1 88.68 81.56 13.42 o -4 14 1 1.22 6.70 7.60 o -3 14 1 6.84 9.40 8.42 o -2 14 1 1.51 4.50 8.06 o -1 14 1 2.85 -0.01 11.87 o 0 14 1 12.59 3.79 13.70 o 1 14 1 7.30 12.99 12.58 o 2 14 1 0.08 -8.88 8.88 o 3 14 1 7.25 -2.63 11.46 o 4 14 1 9.57 8.18 5.79 o 5 14 1 2.69 -8.62 8.62 o -3 15 1 304.27 321.67 25.61 o -2 15 1 76.56 67.24 14.75 o -1 15 1 57.18 41.72 12.88 o 0 15 1 200.11 155.18 21.68 o 1 15 1 17.71 21.38 7.54 o 2 15 1 30.59 30.90 10.72 o 3 15 1 34.40 28.32 6.57 o -11 0 2 138.03 128.83 22.10 o -10 0 2 172.21 210.23 22.49 o -9 0 2 1755.61 1752.66 63.92 o -8 0 2 1108.87 1094.22 67.52 o -7 0 2 3080.93 2845.30 92.38 o -6 0 2 12806.48 12033.61 427.71 o -5 0 2 299.87 245.77 58.86 o -4 0 2 8404.72 8703.53 295.33 o -3 0 2 20162.72 20162.03 394.76 o -2 0 2 1410.85 1407.91 91.42 o -1 0 2 16411.50 14757.06 255.96 o 0 0 2 2018.73 2124.77 88.98 o 1 0 2 52.82 37.43 19.79 o 2 0 2 40278.96 40109.71 407.19 o 3 0 2 4436.42 4768.02 157.16 o 4 0 2 9579.21 10196.74 261.38 o 5 0 2 17771.44 19090.28 407.88 o 7 0 2 4980.02 5512.41 106.78 o 8 0 2 2180.26 2448.43 110.91 o 9 0 2 56.82 51.68 22.63 o 10 0 2 546.55 774.06 59.97 o 11 0 2 218.52 249.51 29.61 o -11 1 2 2.99 3.15 9.15 o -10 1 2 4.91 -1.01 7.75 o -9 1 2 31.75 24.29 10.61 o -8 1 2 82.82 71.30 12.31 o -7 1 2 59.88 59.50 12.10 o -6 1 2 976.73 896.75 85.66 o -5 1 2 158.62 178.11 36.76 o -4 1 2 537.85 486.31 78.20 o -3 1 2 258.39 233.98 32.71 o -2 1 2 14.79 0.61 15.29 o -1 1 2 1107.75 1140.83 50.28 o 0 1 2 973.86 911.89 66.51 o 1 1 2 3267.80 3583.54 63.58 o 2 1 2 55.20 87.52 16.19 o 3 1 2 2.47 -4.15 4.15 o 4 1 2 30.80 12.77 19.27 o 5 1 2 338.67 241.25 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