#------------------------------------------------------------------------------ #$Date: 2016-05-28 04:36:26 +0300 (Sat, 28 May 2016) $ #$Revision: 183118 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/76/2107613.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_2107613 _cell_angle_alpha 90.000 _cell_angle_beta 96.708 _cell_angle_gamma 90.000 _cell_length_a 7.0235 _cell_length_b 11.4057 _cell_length_c 13.3987 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8018 _cod_data_source_file xk5029cPdT1sup74.hkl _cod_data_source_block cPdT1 _shelx_title ' PDJPTB_1_290_00 OLEX2: imported from CIF' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.32 _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 5759.35 5700.97 33.86 o 4 0 0 7229.92 7332.95 69.95 o 6 0 0 1458.40 1472.29 35.55 o 8 0 0 164.71 122.58 11.02 o 1 1 0 1008.68 1034.32 17.51 o 2 1 0 3928.81 3788.38 52.16 o 3 1 0 506.27 510.63 8.10 o 4 1 0 5248.55 5095.42 34.70 o 5 1 0 30.61 28.36 2.44 o 6 1 0 155.59 160.21 7.07 o 7 1 0 143.94 138.25 6.22 o 8 1 0 4649.30 4799.06 45.12 o 0 2 0 42453.43 41840.14 156.23 o 1 2 0 7998.31 7958.43 43.22 o 2 2 0 21.02 29.97 7.00 o 3 2 0 698.19 673.96 10.73 o 4 2 0 3158.33 3114.89 36.61 o 5 2 0 234.67 208.17 5.08 o 6 2 0 1043.06 1065.48 30.80 o 7 2 0 797.94 844.26 20.52 o 8 2 0 33.60 26.93 6.07 o 1 3 0 53201.55 49584.38 1022.22 o 2 3 0 16026.47 14300.55 912.04 o 3 3 0 834.76 786.11 33.22 o 4 3 0 1928.58 1908.32 53.85 o 5 3 0 1867.24 1809.71 27.50 o 6 3 0 158.50 160.41 5.83 o 7 3 0 456.21 425.62 19.95 o 8 3 0 1551.25 1543.32 33.61 o 0 4 0 10686.30 9800.77 99.60 o 1 4 0 397.19 401.66 14.38 o 2 4 0 95.35 135.23 14.94 o 3 4 0 4081.95 3715.03 80.60 o 4 4 0 2069.94 2098.12 19.12 o 5 4 0 333.90 325.50 9.39 o 6 4 0 3562.42 3563.47 83.45 o 7 4 0 1695.88 1676.84 36.82 o 8 4 0 57.87 61.66 6.46 o 1 5 0 8578.07 8682.06 318.26 o 2 5 0 11921.07 11867.72 152.33 o 3 5 0 289.00 272.29 24.62 o 4 5 0 484.25 493.29 17.23 o 5 5 0 3018.69 3087.14 33.21 o 6 5 0 217.65 210.16 9.63 o 7 5 0 7.32 10.64 4.37 o 8 5 0 149.57 135.26 7.61 o 0 6 0 588.43 587.29 31.23 o 1 6 0 479.21 454.05 19.60 o 2 6 0 185.65 180.82 21.05 o 3 6 0 14857.10 15177.73 349.10 o 4 6 0 171.05 169.13 6.66 o 5 6 0 5.74 4.94 3.52 o 6 6 0 1630.89 1717.66 25.59 o 7 6 0 791.29 750.88 34.55 o 1 7 0 3599.23 3465.27 147.19 o 2 7 0 3163.55 3166.21 26.71 o 3 7 0 537.37 585.31 11.70 o 4 7 0 185.48 188.96 7.62 o 5 7 0 6191.04 6259.49 372.46 o 6 7 0 3.34 2.66 4.64 o 7 7 0 110.66 93.29 5.60 o 0 8 0 13.86 18.06 2.69 o 1 8 0 1201.31 1189.22 24.34 o 2 8 0 214.41 206.18 6.37 o 3 8 0 7683.01 7748.72 52.37 o 4 8 0 264.78 264.56 9.93 o 5 8 0 29.57 52.81 7.64 o 6 8 0 96.84 99.03 10.43 o 1 9 0 1422.54 1386.49 17.36 o 2 9 0 295.47 311.05 10.35 o 3 9 0 251.13 261.74 9.88 o 4 9 0 43.95 47.14 4.90 o 5 9 0 3727.06 4021.81 98.31 o 6 9 0 15.32 11.37 4.49 o 0 10 0 878.83 844.17 20.12 o 1 10 0 518.77 507.57 10.12 o 2 10 0 56.54 67.11 4.57 o 3 10 0 5290.06 5410.98 43.98 o 4 10 0 408.07 420.01 20.25 o 5 10 0 5.65 4.71 4.17 o 1 11 0 2785.47 2965.78 25.10 o 2 11 0 440.35 449.16 13.68 o 3 11 0 263.82 268.33 12.52 o 4 11 0 137.34 138.09 7.49 o 0 12 0 2694.05 2806.75 52.49 o 1 12 0 182.93 198.30 7.75 o 2 12 0 157.58 152.82 7.08 o 3 12 0 1790.94 1873.37 39.84 o 1 13 0 631.44 671.36 16.16 o 2 13 0 597.00 607.91 22.03 o -7 0 1 2779.57 2911.40 53.62 o -5 0 1 2978.29 2989.89 27.25 o -3 0 1 825.32 770.22 15.45 o -1 0 1 19743.24 19599.40 125.83 o 1 0 1 36320.39 37065.71 107.06 o 3 0 1 31044.14 30063.29 100.23 o 5 0 1 133.41 137.54 7.57 o 7 0 1 5308.38 5220.78 72.61 o -8 1 1 22.44 24.54 6.39 o -7 1 1 1302.28 1412.18 23.65 o -6 1 1 73.84 75.44 6.22 o -5 1 1 12867.71 13269.65 48.32 o -4 1 1 18.59 28.39 4.84 o -3 1 1 402.11 448.54 8.13 o -2 1 1 5724.32 5868.17 23.77 o -1 1 1 29718.79 27539.70 521.66 o 0 1 1 20.48 21.77 1.97 o 1 1 1 11295.07 11512.84 124.11 o 2 1 1 689.91 660.52 28.13 o 3 1 1 6258.61 6400.88 39.64 o 4 1 1 891.82 936.89 19.92 o 5 1 1 429.77 436.84 11.48 o 6 1 1 11.88 13.97 2.48 o 7 1 1 466.48 476.13 12.84 o 8 1 1 59.04 55.52 5.75 o -8 2 1 13.86 10.52 4.67 o -7 2 1 928.67 946.29 22.83 o -6 2 1 368.69 429.14 12.98 o -5 2 1 1014.08 971.08 11.27 o -4 2 1 6761.70 6753.02 198.63 o -3 2 1 941.83 796.90 12.90 o -2 2 1 3238.91 2985.59 74.46 o -1 2 1 5241.00 5018.67 67.05 o 0 2 1 864.06 966.62 22.97 o 1 2 1 16328.75 16146.32 51.32 o 2 2 1 1350.41 1496.66 51.26 o 3 2 1 9467.62 9103.59 59.95 o 4 2 1 446.23 497.97 13.31 o 5 2 1 228.89 223.59 5.54 o 6 2 1 74.76 64.81 4.02 o 7 2 1 1884.39 1959.67 25.75 o 8 2 1 41.60 43.73 6.97 o -8 3 1 589.20 545.31 20.16 o -7 3 1 1649.86 1787.72 40.35 o -6 3 1 15.51 17.00 2.28 o -5 3 1 5394.60 5402.34 32.35 o -4 3 1 145.81 159.37 10.77 o -3 3 1 1062.69 1128.30 27.52 o -2 3 1 725.13 687.26 25.81 o -1 3 1 6035.16 5491.97 65.78 o 0 3 1 2921.62 2837.96 32.08 o 1 3 1 6160.99 5915.55 41.81 o 2 3 1 9607.40 9207.01 334.56 o 3 3 1 4938.62 4883.16 83.67 o 4 3 1 5453.50 5433.10 125.62 o 5 3 1 2200.52 2087.18 31.01 o 6 3 1 3913.60 3827.73 33.63 o 7 3 1 1085.32 1111.02 23.78 o 8 3 1 525.43 561.33 19.79 o -8 4 1 0.63 4.10 3.11 o -7 4 1 1083.32 1135.17 21.55 o -6 4 1 2518.06 2643.81 26.25 o -5 4 1 306.21 299.87 7.96 o -4 4 1 5866.01 6069.88 106.89 o -3 4 1 9748.42 9269.33 313.78 o -2 4 1 8894.54 8616.60 116.06 o -1 4 1 15407.25 14876.11 96.58 o 0 4 1 5541.29 4853.70 192.94 o 1 4 1 19558.89 19240.34 97.11 o 2 4 1 277.75 231.69 19.12 o 3 4 1 3278.93 3104.54 74.73 o 4 4 1 455.57 418.83 13.55 o 5 4 1 2094.17 2030.82 24.55 o 6 4 1 346.56 336.55 9.07 o 7 4 1 1092.94 1066.74 29.56 o 8 4 1 6.40 1.73 2.60 o -8 5 1 209.23 188.34 9.22 o -7 5 1 785.29 788.64 17.56 o -6 5 1 290.24 305.79 11.51 o -5 5 1 265.85 272.25 9.21 o -4 5 1 366.90 327.12 6.83 o -3 5 1 1110.03 1054.75 48.89 o -2 5 1 7174.00 6955.63 88.54 o -1 5 1 2688.75 2541.33 43.43 o 0 5 1 181.51 192.40 42.82 o 1 5 1 2483.96 2474.32 38.84 o 2 5 1 7025.96 6772.88 115.37 o 3 5 1 100.15 74.01 13.23 o 4 5 1 1818.52 1773.30 35.06 o 5 5 1 3127.02 3055.71 50.31 o 6 5 1 3152.59 3338.15 37.39 o 7 5 1 430.96 398.84 16.54 o 8 5 1 55.64 41.44 4.66 o -7 6 1 239.73 247.49 9.37 o -6 6 1 3217.08 3455.61 36.53 o -5 6 1 353.33 352.76 15.89 o -4 6 1 4537.79 4477.04 32.18 o -3 6 1 3452.46 3439.32 28.87 o -2 6 1 10621.87 10537.93 158.74 o -1 6 1 2161.11 2172.75 91.93 o 0 6 1 1046.35 912.86 63.28 o 1 6 1 672.07 687.45 23.54 o 2 6 1 946.37 893.83 45.88 o 3 6 1 18.30 17.60 2.28 o 4 6 1 2293.08 2289.44 20.49 o 5 6 1 6.82 8.59 3.53 o 6 6 1 2981.69 3029.53 56.74 o 7 6 1 8.37 13.32 3.50 o -7 7 1 1.21 4.43 1.76 o -6 7 1 520.78 551.40 19.10 o -5 7 1 64.20 71.62 8.16 o -4 7 1 2669.30 2697.38 30.18 o -3 7 1 91.78 101.27 6.80 o -2 7 1 18120.29 18494.51 107.14 o -1 7 1 297.65 308.32 18.65 o 0 7 1 635.74 579.37 25.00 o 1 7 1 1789.57 1872.39 120.41 o 2 7 1 10970.90 11299.68 54.75 o 3 7 1 1086.83 1051.51 21.42 o 4 7 1 342.79 347.95 10.14 o 5 7 1 771.89 799.15 71.75 o 6 7 1 4170.94 4031.99 129.33 o 7 7 1 3.67 3.42 3.50 o -6 8 1 1326.99 1401.69 36.62 o -5 8 1 352.42 385.67 28.32 o -4 8 1 795.56 869.57 33.11 o -3 8 1 943.70 919.65 12.56 o -2 8 1 7452.40 7322.15 39.91 o -1 8 1 493.15 510.69 10.85 o 0 8 1 1752.65 1757.92 34.72 o 1 8 1 32.74 36.21 2.40 o 2 8 1 440.29 432.80 10.34 o 3 8 1 55.15 53.58 4.35 o 4 8 1 3129.38 3171.46 36.71 o 5 8 1 534.76 545.40 50.47 o 6 8 1 2208.99 2107.83 211.65 o -6 9 1 68.31 63.06 7.69 o -5 9 1 502.31 541.24 19.02 o -4 9 1 2101.43 2168.50 35.82 o -3 9 1 253.70 241.56 9.30 o -2 9 1 6082.86 6000.47 56.72 o -1 9 1 123.23 139.64 5.14 o 0 9 1 589.40 551.79 9.23 o 1 9 1 58.55 61.00 3.47 o 2 9 1 1985.52 1988.00 28.18 o 3 9 1 107.56 109.83 6.58 o 4 9 1 1304.66 1300.48 24.41 o 5 9 1 0.58 0.65 4.74 o 6 9 1 1220.58 1015.84 28.02 o -6 10 1 473.97 470.43 16.34 o -5 10 1 5.30 6.05 2.14 o -4 10 1 2511.19 2580.52 34.43 o -3 10 1 468.29 507.80 13.25 o -2 10 1 2258.23 2377.83 22.00 o -1 10 1 2831.69 2921.31 26.34 o 0 10 1 3770.92 3773.39 32.43 o 1 10 1 1221.63 1191.79 28.44 o 2 10 1 54.10 65.02 7.48 o 3 10 1 414.07 420.61 12.52 o 4 10 1 3670.03 3828.01 50.46 o 5 10 1 444.93 432.27 22.40 o -5 11 1 332.83 336.73 13.98 o -4 11 1 2695.43 2743.63 32.11 o -3 11 1 353.76 359.49 13.46 o -2 11 1 1499.61 1546.43 19.96 o -1 11 1 324.05 334.21 8.40 o 0 11 1 378.69 413.52 8.95 o 1 11 1 142.68 141.20 5.93 o 2 11 1 1804.57 1894.95 35.24 o 3 11 1 155.30 160.21 14.12 o 4 11 1 1659.35 1744.90 28.10 o -4 12 1 827.54 842.38 21.89 o -3 12 1 106.49 104.60 10.32 o -2 12 1 758.71 781.23 28.24 o -1 12 1 1253.59 1279.33 17.69 o 0 12 1 2976.83 3176.09 28.62 o 1 12 1 657.93 713.90 16.45 o 2 12 1 79.51 95.92 6.17 o 3 12 1 398.65 405.44 17.67 o -3 13 1 13.05 12.67 3.59 o -2 13 1 190.49 191.68 12.64 o -1 13 1 1253.22 1324.60 32.52 o 0 13 1 310.30 335.30 19.08 o 1 13 1 555.50 585.16 15.72 o -8 0 2 11.67 13.92 3.47 o -6 0 2 7543.69 7721.30 56.85 o -4 0 2 1582.13 1562.22 39.39 o -2 0 2 7944.28 7777.49 127.36 o 0 0 2 53970.94 66100.58 394.48 o 2 0 2 143.89 177.23 6.53 o 4 0 2 21471.61 20047.09 147.58 o 6 0 2 158.39 128.59 7.16 o 8 0 2 411.98 428.83 19.70 o -8 1 2 1680.48 1654.14 56.96 o -7 1 2 18.21 24.93 4.86 o -6 1 2 89.04 74.06 4.89 o -5 1 2 478.88 492.63 9.73 o -4 1 2 13743.08 13689.61 134.27 o -3 1 2 159.19 128.10 5.46 o -2 1 2 1450.00 1279.20 11.59 o -1 1 2 13.11 20.39 5.44 o 0 1 2 5682.65 5791.78 154.60 o 1 1 2 5.81 16.82 1.56 o 2 1 2 33440.26 31481.31 831.41 o 3 1 2 306.48 323.53 9.17 o 4 1 2 190.52 186.03 10.52 o 5 1 2 18.20 16.19 1.75 o 6 1 2 330.08 330.22 8.32 o 7 1 2 9.78 17.51 4.98 o 8 1 2 933.00 988.88 20.77 o -8 2 2 120.19 120.72 7.34 o -7 2 2 24.40 23.72 3.46 o -6 2 2 5373.23 5509.39 43.66 o -5 2 2 269.66 266.34 6.53 o -4 2 2 42.81 45.02 12.94 o -3 2 2 853.95 795.58 16.88 o -2 2 2 197.19 164.48 4.43 o -1 2 2 3535.26 3564.50 106.17 o 0 2 2 13965.13 12705.59 71.36 o 1 2 2 7292.58 7492.68 115.17 o 2 2 2 8.43 16.92 2.89 o 3 2 2 3199.09 3101.57 39.16 o 4 2 2 6828.45 6493.69 60.41 o 5 2 2 462.81 422.63 9.01 o 6 2 2 517.88 465.82 11.15 o 7 2 2 439.28 451.74 16.07 o 8 2 2 423.70 427.13 18.61 o -8 3 2 582.42 578.36 21.23 o -7 3 2 527.95 558.60 15.44 o -6 3 2 380.83 372.49 8.79 o -5 3 2 1112.29 1168.01 15.24 o -4 3 2 14139.20 14852.56 401.64 o -3 3 2 514.50 527.18 13.65 o -2 3 2 5518.82 5910.95 164.76 o -1 3 2 23442.80 21511.51 185.91 o 0 3 2 7579.43 7277.88 89.53 o 1 3 2 708.65 673.63 14.44 o 2 3 2 32928.27 34065.66 226.11 o 3 3 2 2538.13 2520.26 61.23 o 4 3 2 491.39 493.71 47.60 o 5 3 2 3472.55 3195.69 36.83 o 6 3 2 554.50 510.49 11.58 o 7 3 2 271.69 281.66 12.41 o 8 3 2 612.33 614.00 20.37 o -8 4 2 81.69 99.69 8.26 o -7 4 2 261.62 238.62 9.99 o -6 4 2 2742.11 2887.15 35.24 o -5 4 2 207.12 190.28 9.68 o -4 4 2 846.97 811.60 12.08 o -3 4 2 10579.66 10291.30 226.35 o -2 4 2 4142.60 4006.61 83.15 o -1 4 2 2014.63 2044.48 55.13 o 0 4 2 11174.25 10780.99 269.22 o 1 4 2 8318.97 7840.14 60.60 o 2 4 2 881.45 843.17 37.23 o 3 4 2 2380.45 2209.86 65.34 o 4 4 2 7609.24 7350.13 46.86 o 5 4 2 3.62 3.79 2.01 o 6 4 2 991.44 967.47 16.10 o 7 4 2 406.41 385.17 18.00 o 8 4 2 495.88 472.96 11.10 o -8 5 2 327.20 323.30 12.07 o -7 5 2 1417.05 1467.24 24.60 o -6 5 2 84.48 97.84 6.79 o -5 5 2 403.87 440.90 10.52 o -4 5 2 3249.43 3479.77 36.13 o -3 5 2 372.45 433.51 26.79 o -2 5 2 6375.32 6408.98 236.22 o -1 5 2 2019.71 1803.86 39.51 o 0 5 2 767.64 766.27 23.39 o 1 5 2 891.03 818.12 22.40 o 2 5 2 2821.73 2854.28 76.67 o 3 5 2 138.35 143.50 18.59 o 4 5 2 1269.36 1216.85 19.70 o 5 5 2 4564.00 4486.94 33.75 o 6 5 2 753.08 709.00 14.70 o 7 5 2 195.18 200.41 11.76 o -7 6 2 468.72 486.91 20.22 o -6 6 2 801.22 855.98 18.27 o -5 6 2 26.28 31.82 3.43 o -4 6 2 26.54 38.80 4.36 o -3 6 2 22576.85 22939.99 117.09 o -2 6 2 994.72 963.43 50.32 o -1 6 2 3.35 25.81 5.92 o 0 6 2 926.20 821.34 27.42 o 1 6 2 20457.44 20439.04 133.07 o 2 6 2 71.90 70.71 13.82 o 3 6 2 844.10 880.44 15.74 o 4 6 2 508.89 488.20 11.62 o 5 6 2 202.30 214.62 8.84 o 6 6 2 141.10 146.41 7.90 o 7 6 2 688.42 669.93 14.68 o -7 7 2 1723.16 1711.95 21.30 o -5 7 2 341.16 411.18 16.55 o -4 7 2 110.73 116.19 5.44 o -3 7 2 570.93 527.47 10.82 o -2 7 2 175.98 182.08 9.03 o -1 7 2 8529.92 8362.63 124.57 o 0 7 2 862.14 837.60 40.40 o 1 7 2 2281.58 2206.10 77.21 o 2 7 2 329.46 320.66 8.63 o 3 7 2 288.10 281.99 8.94 o 4 7 2 30.97 37.98 3.82 o 5 7 2 8237.33 8528.68 101.35 o 6 7 2 321.56 333.86 14.83 o 7 7 2 186.76 170.25 10.75 o -6 8 2 62.23 48.28 8.20 o -5 8 2 120.53 128.83 13.01 o -4 8 2 653.71 603.45 13.54 o -3 8 2 13608.96 13895.21 135.56 o -2 8 2 1914.72 1900.70 17.84 o -1 8 2 3.49 4.26 1.62 o 0 8 2 1199.51 1122.68 16.08 o 1 8 2 6728.86 6701.14 37.96 o 2 8 2 1784.76 1731.83 25.63 o 3 8 2 292.24 280.18 13.72 o 4 8 2 82.38 89.72 6.05 o 5 8 2 956.00 933.28 25.01 o -6 9 2 516.62 521.74 20.73 o -5 9 2 620.46 658.90 16.11 o -4 9 2 631.27 680.19 20.99 o -3 9 2 148.23 134.23 5.30 o -2 9 2 941.10 991.34 12.24 o -1 9 2 9684.72 9220.45 44.05 o 0 9 2 792.67 707.07 12.67 o 1 9 2 357.21 336.32 8.50 o 2 9 2 698.37 673.87 15.18 o 3 9 2 467.33 461.91 15.11 o 4 9 2 660.95 684.34 17.83 o 5 9 2 3746.15 3784.43 141.27 o 6 9 2 203.44 177.57 11.32 o -6 10 2 192.90 202.16 10.83 o -5 10 2 133.74 138.13 7.01 o -4 10 2 487.40 496.32 15.50 o -3 10 2 3375.38 3565.93 33.60 o -2 10 2 176.84 176.71 5.82 o -1 10 2 66.51 67.27 3.59 o 0 10 2 291.08 299.95 12.03 o 1 10 2 1598.67 1599.23 24.94 o 2 10 2 670.47 678.57 21.27 o 3 10 2 1485.13 1491.03 25.80 o 4 10 2 470.43 453.63 12.43 o 5 10 2 94.65 82.09 9.24 o -5 11 2 1952.55 1944.79 33.61 o -4 11 2 935.15 957.42 19.33 o -3 11 2 10.33 20.98 7.91 o -2 11 2 434.08 468.89 17.97 o -1 11 2 7420.66 7580.36 40.14 o 0 11 2 72.65 79.61 4.80 o 1 11 2 73.78 69.56 7.65 o 2 11 2 424.95 413.35 19.61 o 3 11 2 1823.98 1799.23 145.66 o 4 11 2 672.97 522.87 23.18 o 5 11 2 912.04 779.55 19.28 o -4 12 2 43.48 39.84 5.20 o -3 12 2 419.69 428.67 19.48 o -2 12 2 272.94 281.59 17.54 o -1 12 2 15.75 17.28 3.73 o 0 12 2 1338.78 1388.51 31.17 o 1 12 2 208.99 235.52 10.08 o 2 12 2 22.41 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