#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107620.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_2107620 _cell_angle_alpha 90.000 _cell_angle_beta 96.459 _cell_angle_gamma 90.000 _cell_length_a 7.0638 _cell_length_b 11.6103 _cell_length_c 13.5208 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7997 _cod_data_source_file xk5029cPdT1sup81.hkl _cod_data_source_block cPdT8 _shelx_title ' PDJPTB_9_440_00 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.75 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4760.86 4808.41 32.59 o 4 0 0 5059.05 4994.83 62.04 o 6 0 0 494.96 534.94 24.80 o 8 0 0 29.84 23.65 5.71 o 1 1 0 1344.14 1444.66 114.79 o 2 1 0 3871.41 3673.20 23.53 o 3 1 0 332.56 303.57 7.68 o 4 1 0 3606.54 3196.69 64.79 o 5 1 0 4.66 8.05 1.48 o 6 1 0 53.65 69.48 5.29 o 7 1 0 18.70 18.19 2.91 o 8 1 0 829.74 946.89 22.64 o 0 2 0 38035.69 40383.88 159.40 o 1 2 0 6282.71 5876.84 40.23 o 2 2 0 0.61 10.29 4.30 o 3 2 0 840.44 757.83 10.73 o 4 2 0 1956.45 1846.26 54.39 o 5 2 0 181.88 147.76 4.81 o 6 2 0 425.34 413.62 10.62 o 7 2 0 222.43 251.85 10.72 o 8 2 0 2.09 -1.74 2.97 o 1 3 0 48815.76 47573.98 154.09 o 2 3 0 10283.11 9621.59 694.00 o 3 3 0 756.08 687.70 34.72 o 4 3 0 938.36 883.15 24.75 o 5 3 0 1230.42 1210.77 17.88 o 6 3 0 46.21 46.24 3.24 o 7 3 0 47.47 32.35 6.94 o 8 3 0 257.33 276.84 16.11 o 0 4 0 6235.91 5826.48 83.16 o 1 4 0 63.65 72.54 6.94 o 2 4 0 332.28 305.09 18.60 o 3 4 0 4567.64 4285.94 96.70 o 4 4 0 926.92 909.93 24.21 o 5 4 0 150.55 129.42 6.21 o 6 4 0 728.87 751.03 20.66 o 8 4 0 3.40 1.95 2.07 o 1 5 0 7327.56 7055.16 108.08 o 2 5 0 5572.16 5408.38 113.37 o 3 5 0 164.09 180.77 22.33 o 4 5 0 146.90 150.70 7.61 o 5 5 0 1811.54 1800.32 28.88 o 6 5 0 24.14 29.44 4.44 o 7 5 0 9.43 11.59 4.03 o 8 5 0 31.37 25.88 4.11 o 0 6 0 241.56 237.04 21.38 o 1 6 0 585.88 556.20 23.93 o 2 6 0 550.85 531.09 38.91 o 3 6 0 8731.57 9085.29 76.38 o 4 6 0 0.70 0.60 1.80 o 5 6 0 2.25 2.48 2.58 o 6 6 0 152.81 161.04 9.20 o 7 6 0 284.18 258.72 13.85 o 1 7 0 2930.12 2826.10 59.74 o 2 7 0 74.19 63.42 7.15 o 3 7 0 537.92 574.08 12.24 o 4 7 0 0.43 1.30 1.94 o 5 7 0 2229.36 2387.35 58.20 o 6 7 0 24.95 22.91 9.73 o 7 7 0 20.69 19.16 2.72 o 0 8 0 47.64 42.04 5.67 o 1 8 0 371.57 390.97 9.59 o 2 8 0 2.82 3.31 1.77 o 3 8 0 4156.82 4169.50 77.50 o 4 8 0 0.13 1.64 4.68 o 5 8 0 6.29 10.75 5.99 o 6 8 0 18.80 18.55 4.70 o 1 9 0 1061.82 1121.33 15.89 o 2 9 0 663.05 672.02 14.24 o 3 9 0 144.29 154.88 8.28 o 4 9 0 155.39 164.52 11.38 o 5 9 0 808.51 899.28 28.34 o 6 9 0 13.87 11.68 3.38 o 0 10 0 1400.29 1484.11 54.39 o 1 10 0 6.84 8.76 1.80 o 2 10 0 6.05 7.18 2.04 o 3 10 0 1080.57 1171.89 25.69 o 4 10 0 500.75 547.52 23.72 o 5 10 0 22.10 14.82 3.87 o 1 11 0 652.32 768.99 22.85 o 2 11 0 641.38 669.31 18.72 o 3 11 0 69.51 65.83 5.54 o 4 11 0 277.28 280.95 10.51 o 5 11 0 249.17 268.04 15.53 o 0 12 0 1756.28 2054.14 32.60 o 1 12 0 1.76 3.00 2.44 o 2 12 0 4.52 8.71 2.87 o 3 12 0 257.36 265.52 26.20 o 4 12 0 240.41 184.00 11.94 o 1 13 0 15.36 16.08 3.55 o 2 13 0 256.31 284.70 17.53 o 3 13 0 18.71 15.52 4.12 o -7 0 1 649.21 680.34 20.96 o -5 0 1 1328.61 1288.30 18.25 o -3 0 1 778.08 751.75 14.86 o -1 0 1 21991.10 20145.23 135.01 o 1 0 1 33382.82 35421.14 104.33 o 3 0 1 23793.81 23186.49 81.45 o 5 0 1 88.87 81.97 6.39 o 7 0 1 1273.14 1368.27 43.64 o -8 1 1 14.23 10.16 4.07 o -7 1 1 322.48 410.36 13.29 o -6 1 1 21.25 26.06 4.05 o -5 1 1 6343.29 6399.53 35.68 o -4 1 1 2.45 3.37 1.47 o -3 1 1 321.55 350.48 7.77 o -2 1 1 4707.09 4419.91 21.35 o -1 1 1 27072.33 25570.77 275.24 o 0 1 1 71.93 67.97 3.51 o 1 1 1 11138.96 10875.15 75.14 o 2 1 1 703.24 671.30 27.97 o 3 1 1 4169.20 4297.69 38.20 o 4 1 1 688.77 652.83 17.70 o 5 1 1 502.20 478.87 10.85 o 6 1 1 4.45 5.25 1.73 o 7 1 1 178.20 195.56 11.71 o 8 1 1 21.13 22.32 3.90 o -8 2 1 7.44 1.76 2.77 o -7 2 1 277.59 269.61 10.72 o -6 2 1 214.25 236.23 9.28 o -5 2 1 447.22 424.13 9.02 o -4 2 1 4204.18 4077.75 68.86 o -3 2 1 726.02 665.09 13.39 o -2 2 1 2943.60 2588.88 74.19 o -1 2 1 6817.05 6555.75 81.28 o 0 2 1 1535.27 1566.62 33.10 o 1 2 1 13030.30 12933.39 187.11 o 2 2 1 912.48 921.12 16.77 o 3 2 1 7261.23 6986.69 56.08 o 4 2 1 551.98 590.49 14.77 o 5 2 1 166.43 150.37 5.15 o 6 2 1 0.76 2.04 1.28 o 7 2 1 441.27 472.21 18.26 o 8 2 1 5.22 2.22 2.79 o -8 3 1 137.46 140.19 11.49 o -7 3 1 410.46 432.51 22.61 o -6 3 1 12.54 11.06 1.97 o -5 3 1 2317.94 2285.73 19.30 o -4 3 1 423.15 435.58 31.89 o -3 3 1 629.26 597.07 21.59 o -2 3 1 1702.17 1632.77 44.26 o -1 3 1 1391.23 1288.46 38.50 o 0 3 1 2560.01 2401.74 32.85 o 1 3 1 3040.81 2864.01 127.22 o 2 3 1 11266.18 10716.36 375.92 o 3 3 1 2491.99 2353.91 63.40 o 4 3 1 2959.72 2794.93 67.01 o 5 3 1 800.72 766.31 15.22 o 6 3 1 1199.09 1220.68 19.27 o 7 3 1 317.25 351.95 15.53 o 8 3 1 122.24 134.90 11.33 o -8 4 1 0.75 1.82 2.38 o -7 4 1 184.83 206.15 15.34 o -6 4 1 1139.67 1229.17 25.71 o -5 4 1 54.15 59.77 3.56 o -4 4 1 3440.16 3471.37 63.63 o -3 4 1 4908.98 4947.98 115.99 o -2 4 1 6813.74 6243.52 445.37 o -1 4 1 14803.40 14018.86 101.96 o 0 4 1 7795.35 7203.53 67.25 o 1 4 1 13245.13 12828.57 317.25 o 2 4 1 315.51 274.44 22.99 o 3 4 1 1838.03 1795.98 62.97 o 4 4 1 695.97 676.63 15.97 o 5 4 1 967.00 925.55 15.41 o 6 4 1 421.88 416.53 11.43 o 7 4 1 158.46 162.90 13.36 o 8 4 1 4.08 1.88 1.73 o -8 5 1 84.15 65.97 6.25 o -7 5 1 142.87 135.72 11.19 o -6 5 1 144.18 141.10 8.71 o -5 5 1 77.83 72.04 5.32 o -4 5 1 569.21 559.18 8.56 o -3 5 1 707.06 658.28 43.28 o -2 5 1 9016.23 8767.79 110.94 o -1 5 1 1063.04 968.82 29.98 o 0 5 1 147.83 232.40 71.27 o 1 5 1 1029.18 1034.44 27.73 o 2 5 1 6298.28 6601.45 127.08 o 3 5 1 34.06 31.81 9.61 o 4 5 1 1034.36 981.62 25.26 o 5 5 1 614.28 545.94 16.52 o 6 5 1 1106.80 1125.21 25.86 o 7 5 1 86.12 78.72 8.53 o 8 5 1 33.74 24.54 2.85 o -6 6 1 1238.55 1343.24 29.69 o -5 6 1 80.24 69.21 5.14 o -4 6 1 2273.01 2309.95 31.78 o -3 6 1 137.46 151.75 11.47 o -2 6 1 5636.64 5405.61 124.01 o -1 6 1 1386.13 1271.69 37.20 o 0 6 1 598.89 581.72 24.56 o 1 6 1 25.09 34.60 6.06 o 2 6 1 588.62 601.98 41.64 o 3 6 1 52.75 67.40 6.58 o 4 6 1 1124.78 1106.39 29.46 o 5 6 1 1.26 8.08 2.25 o 6 6 1 1141.74 1269.34 42.73 o 7 6 1 5.93 7.36 2.38 o -7 7 1 4.68 4.19 1.69 o -6 7 1 171.60 175.28 12.89 o -5 7 1 10.02 15.07 5.36 o -4 7 1 1268.31 1350.29 25.15 o -3 7 1 20.62 26.08 3.22 o -2 7 1 11788.08 12203.71 206.29 o -1 7 1 9.72 7.11 3.48 o 0 7 1 117.37 110.83 12.19 o 1 7 1 211.72 204.58 15.72 o 2 7 1 7633.52 7923.87 52.52 o 3 7 1 168.27 158.90 7.22 o 4 7 1 246.56 251.11 10.10 o 5 7 1 0.00 3.79 5.84 o 6 7 1 951.83 993.29 23.04 o 7 7 1 1.94 0.52 1.01 o -6 8 1 437.93 492.53 19.66 o -5 8 1 31.92 50.38 17.07 o -4 8 1 682.28 732.43 18.51 o -3 8 1 80.32 98.17 5.15 o -2 8 1 4578.84 4508.36 44.46 o -1 8 1 394.99 411.81 9.20 o 0 8 1 1405.21 1428.13 23.83 o 1 8 1 295.69 261.76 9.28 o 2 8 1 167.67 167.00 6.58 o 3 8 1 48.03 53.14 4.60 o 4 8 1 1136.07 1195.47 23.40 o 5 8 1 153.21 183.87 13.70 o 6 8 1 550.78 595.13 23.79 o 7 8 1 11.69 11.47 3.21 o -6 9 1 11.05 13.11 4.58 o -5 9 1 325.91 378.19 17.94 o -4 9 1 422.02 428.34 14.21 o -3 9 1 22.13 16.70 2.51 o -2 9 1 1979.89 1958.04 24.29 o -1 9 1 122.12 106.70 5.01 o 0 9 1 150.25 148.67 5.59 o 1 9 1 11.33 13.53 2.01 o 2 9 1 775.16 820.55 15.90 o 3 9 1 3.21 3.09 1.66 o 4 9 1 512.36 535.99 16.11 o 5 9 1 194.11 203.43 19.50 o 6 9 1 257.80 222.87 16.95 o -6 10 1 84.67 76.85 8.08 o -5 10 1 0.28 2.78 3.17 o -4 10 1 589.38 664.67 17.38 o -3 10 1 789.15 843.81 19.95 o -2 10 1 1026.36 1030.52 18.84 o -1 10 1 1364.18 1381.14 20.16 o 0 10 1 956.02 985.37 24.02 o 1 10 1 854.32 837.54 15.08 o 2 10 1 11.63 16.05 3.37 o 3 10 1 660.79 713.03 18.83 o 4 10 1 496.57 552.63 15.96 o 5 10 1 67.13 71.37 10.07 o -5 11 1 342.85 400.74 19.09 o -4 11 1 222.41 245.54 11.27 o -3 11 1 40.28 36.14 4.09 o -2 11 1 295.64 280.06 14.11 o -1 11 1 897.81 989.38 21.91 o 0 11 1 79.99 89.25 4.99 o 1 11 1 388.04 400.86 11.02 o 2 11 1 328.58 400.73 19.30 o 3 11 1 178.92 186.87 10.26 o 4 11 1 346.96 374.75 15.47 o 5 11 1 160.00 123.91 10.94 o -4 12 1 117.19 113.93 9.21 o -3 12 1 216.98 217.30 15.68 o -2 12 1 192.61 175.30 24.53 o -1 12 1 408.19 403.17 18.79 o 0 12 1 199.38 230.37 8.48 o 1 12 1 364.92 438.00 15.95 o 2 12 1 26.16 24.94 4.13 o 3 12 1 421.68 450.03 17.74 o -3 13 1 0.05 -0.07 1.97 o -2 13 1 1.57 4.79 3.44 o -1 13 1 655.52 716.86 50.65 o 0 13 1 31.96 38.89 5.22 o 1 13 1 240.97 241.77 10.63 o 2 13 1 0.18 3.91 2.13 o -1 14 1 152.00 151.15 10.73 o -8 0 2 0.50 1.51 2.66 o -6 0 2 2735.51 2827.34 39.05 o -4 0 2 1163.06 1172.02 21.96 o -2 0 2 6247.70 5976.21 174.83 o 0 0 2 56524.21 67134.01 393.08 o 2 0 2 34.69 27.14 2.87 o 4 0 2 13457.72 12237.23 121.92 o 6 0 2 90.39 60.03 5.59 o 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11.48 o -7 3 2 146.99 143.09 9.18 o -6 3 2 251.18 236.42 10.03 o -5 3 2 924.54 926.55 15.41 o -4 3 2 7819.82 7865.60 187.12 o -3 3 2 211.85 202.55 13.50 o -2 3 2 4405.16 4744.53 157.45 o -1 3 2 24632.58 23213.33 202.45 o 0 3 2 3874.93 3355.55 66.63 o 1 3 2 2131.12 1859.01 29.58 o 2 3 2 20319.18 19720.23 178.22 o 3 3 2 2308.31 2261.53 62.62 o 4 3 2 310.61 308.95 21.40 o 5 3 2 1774.41 1575.61 21.20 o 6 3 2 86.14 91.99 5.71 o 7 3 2 37.42 46.84 5.91 o 8 3 2 83.94 83.94 9.02 o -8 4 2 15.32 19.68 4.37 o -7 4 2 186.28 164.30 13.15 o -6 4 2 699.12 731.08 19.77 o -5 4 2 124.02 115.81 5.61 o -4 4 2 554.06 523.31 30.32 o -3 4 2 9709.21 9637.40 55.58 o -2 4 2 1052.44 1001.36 47.00 o -1 4 2 493.17 467.63 28.87 o 0 4 2 8555.90 8094.76 97.99 o 1 4 2 8496.11 8095.28 67.97 o 2 4 2 1463.72 1314.07 51.02 o 3 4 2 1998.88 1760.31 62.86 o 4 4 2 3480.07 3372.50 30.51 o 5 4 2 22.68 27.94 2.79 o 6 4 2 283.65 273.30 9.40 o 7 4 2 213.89 204.22 14.70 o 8 4 2 69.19 58.89 6.46 o -8 5 2 26.77 24.84 4.08 o -7 5 2 398.48 387.44 13.91 o -6 5 2 34.55 44.24 5.07 o -5 5 2 249.41 266.32 8.91 o -4 5 2 1602.61 1632.66 25.18 o -3 5 2 116.96 123.74 16.07 o -2 5 2 3501.83 3558.59 75.73 o -1 5 2 3341.30 3165.53 217.19 o 0 5 2 279.31 252.40 15.16 o 1 5 2 2164.96 2012.06 45.21 o 2 5 2 1192.93 1325.01 57.39 o 3 5 2 45.70 44.76 11.34 o 4 5 2 633.05 585.04 14.38 o 5 5 2 2563.79 2503.84 38.60 o 6 5 2 77.35 71.09 5.16 o 7 5 2 7.14 7.32 3.05 o 8 5 2 26.03 29.01 4.19 o -7 6 2 230.77 242.36 15.92 o -6 6 2 97.42 107.12 7.41 o -5 6 2 17.85 20.89 2.91 o -4 6 2 113.11 112.55 5.70 o -3 6 2 14560.78 15167.40 80.64 o -2 6 2 17.67 19.13 5.97 o -1 6 2 65.67 72.22 18.80 o 0 6 2 13.81 19.72 4.77 o 1 6 2 12402.03 11871.91 108.16 o 2 6 2 154.91 160.66 22.12 o 3 6 2 470.34 517.81 10.80 o 4 6 2 118.17 110.58 7.57 o 5 6 2 45.44 48.14 4.87 o 6 6 2 3.17 2.83 2.09 o 7 6 2 151.72 139.60 8.23 o -7 7 2 330.66 347.24 18.36 o -6 7 2 0.47 -1.96 3.50 o -5 7 2 286.66 335.35 17.77 o -4 7 2 49.24 43.61 3.54 o -3 7 2 97.75 73.27 4.52 o -2 7 2 182.82 175.45 14.84 o -1 7 2 5790.17 5563.76 115.40 o 0 7 2 922.76 862.49 33.65 o 1 7 2 2887.51 2772.23 57.70 o 2 7 2 21.13 26.24 2.55 o 3 7 2 262.74 271.85 8.36 o 4 7 2 8.17 4.92 1.97 o 5 7 2 2869.90 3239.31 72.53 o 6 7 2 2.00 3.49 1.81 o 7 7 2 18.67 16.94 4.99 o -6 8 2 2.60 2.93 2.96 o -5 8 2 55.33 55.56 7.44 o -4 8 2 90.95 86.40 5.14 o -3 8 2 6748.13 6960.49 88.57 o -2 8 2 13.91 14.40 2.77 o -1 8 2 5.44 28.84 4.88 o 0 8 2 0.51 2.74 2.18 o 1 8 2 4200.38 4212.11 41.10 o 2 8 2 718.78 707.06 15.41 o 3 8 2 189.13 210.58 10.06 o 4 8 2 36.60 31.79 4.81 o 5 8 2 89.63 125.88 39.01 o 6 8 2 55.35 50.48 9.65 o 7 8 2 218.01 199.70 10.68 o -6 9 2 73.26 81.05 9.49 o -5 9 2 165.13 185.50 16.25 o -4 9 2 454.14 491.03 14.93 o -3 9 2 10.67 8.63 1.79 o -2 9 2 1257.91 1260.11 23.34 o -1 9 2 4020.04 3719.52 97.70 o 0 9 2 609.39 521.39 15.97 o 1 9 2 201.51 192.09 7.34 o 2 9 2 535.68 552.34 14.64 o 3 9 2 183.15 177.51 9.95 o 4 9 2 34.39 39.27 4.70 o 5 9 2 960.76 1145.72 30.76 o 6 9 2 0.36 -0.31 2.84 o -6 10 2 134.99 145.16 11.11 o -5 10 2 7.73 2.73 3.07 o -4 10 2 1.91 1.37 3.09 o -3 10 2 948.98 923.38 16.57 o -2 10 2 44.94 51.66 3.95 o -1 10 2 0.38 2.78 1.65 o 0 10 2 1005.42 1006.93 29.81 o 1 10 2 461.54 472.41 12.16 o 2 10 2 171.94 162.22 9.46 o 3 10 2 353.07 380.70 13.98 o 4 10 2 515.32 544.99 19.56 o 5 10 2 0.59 -1.34 3.72 o 6 10 2 61.41 52.13 5.62 o -5 11 2 199.15 234.76 14.45 o -4 11 2 561.11 599.77 17.76 o -3 11 2 31.30 30.75 4.53 o -2 11 2 455.35 457.19 34.57 o -1 11 2 1383.73 1435.11 76.59 o 0 11 2 149.97 152.42 12.44 o 1 11 2 4.88 3.74 2.22 o 2 11 2 667.25 705.84 54.88 o 3 11 2 183.12 199.90 17.23 o 4 11 2 7.50 6.29 5.04 o 5 11 2 132.68 119.87 10.15 o -4 12 2 10.19 10.63 3.22 o -3 12 2 77.69 76.11 9.75 o -2 12 2 227.81 240.86 18.02 o -1 12 2 1.52 4.01 2.45 o 0 12 2 909.24 994.42 44.12 o 1 12 2 47.60 56.24 6.28 o 2 12 2 0.78 2.64 2.48 o 3 12 2 60.01 43.52 5.81 o 4 12 2 445.34 384.93 19.20 o -3 13 2 0.18 1.22 2.13 o -2 13 2 168.19 187.39 14.29 o -1 13 2 76.15 97.59 10.72 o 0 13 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