#------------------------------------------------------------------------------ #$Date: 2016-04-06 19:46:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181915 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/14/2241443.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_2241443 _cell_angle_alpha 90.000 _cell_angle_beta 93.160 _cell_angle_gamma 90.000 _cell_length_a 10.9173 _cell_length_b 5.8011 _cell_length_c 23.0852 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm5252Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' UP-3FcPhPy in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.20 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 4461.73 4884.07 122.73 o 4 0 0 1841.04 1919.33 89.99 o 6 0 0 2548.99 2567.47 127.97 o 8 0 0 1788.43 1673.43 119.94 o 10 0 0 837.12 806.37 96.66 o 12 0 0 341.33 315.97 72.82 o 1 1 0 9647.49 9781.62 112.62 o 2 1 0 3017.26 3305.43 87.66 o 3 1 0 235.31 229.51 13.72 o 4 1 0 2302.76 2387.36 63.77 o 5 1 0 2793.03 2878.21 100.10 o 6 1 0 4056.70 4123.92 118.51 o 7 1 0 6.56 11.10 19.36 o 8 1 0 333.73 387.56 40.54 o 9 1 0 2.85 0.00 20.06 o 10 1 0 690.28 766.44 65.18 o 11 1 0 304.00 249.86 39.72 o 12 1 0 530.12 512.48 60.06 o 13 1 0 701.57 671.88 75.12 o 0 2 0 0.31 1.83 5.36 o 1 2 0 5491.46 5168.33 104.36 o 2 2 0 15.16 23.87 5.10 o 3 2 0 1063.39 1042.90 33.33 o 4 2 0 1010.82 1060.06 34.24 o 5 2 0 1985.23 2003.96 77.14 o 6 2 0 333.61 350.95 34.53 o 7 2 0 959.80 935.90 59.92 o 8 2 0 165.09 139.33 29.61 o 9 2 0 277.28 242.32 36.48 o 10 2 0 76.53 76.19 23.72 o 11 2 0 128.89 116.88 28.64 o 12 2 0 0.08 4.57 34.72 o 1 3 0 3.42 10.08 5.58 o 2 3 0 3538.88 3539.47 61.03 o 3 3 0 919.36 876.67 37.18 o 4 3 0 2341.53 2461.86 276.31 o 5 3 0 1372.53 1486.22 64.95 o 6 3 0 328.70 345.07 36.66 o 7 3 0 759.04 752.82 58.03 o 8 3 0 31.64 44.15 17.06 o 9 3 0 23.77 32.64 20.84 o 10 3 0 458.82 436.28 52.32 o 11 3 0 948.79 883.62 78.94 o 12 3 0 988.93 960.53 85.03 o 0 4 0 2910.73 2920.15 73.72 o 1 4 0 130.03 115.44 11.16 o 2 4 0 1107.92 1056.69 47.91 o 3 4 0 108.08 117.87 11.66 o 4 4 0 665.79 732.96 46.21 o 5 4 0 58.48 102.74 23.70 o 6 4 0 145.85 181.62 43.08 o 7 4 0 44.47 13.76 28.99 o 8 4 0 2718.77 2742.05 179.03 o 9 4 0 107.17 95.50 43.27 o 10 4 0 516.35 480.60 86.75 o 11 4 0 80.99 62.32 39.62 o 1 5 0 8.15 0.00 13.89 o 2 5 0 282.73 341.16 24.50 o 3 5 0 920.50 968.41 40.56 o 4 5 0 69.80 58.53 13.88 o 5 5 0 2774.98 3019.15 166.54 o 6 5 0 792.40 911.48 71.57 o 7 5 0 267.54 191.29 37.91 o 8 5 0 84.73 36.41 37.22 o 9 5 0 148.76 166.36 54.73 o 0 6 0 211.23 215.11 49.06 o 1 6 0 602.66 733.04 60.07 o 2 6 0 154.03 143.42 32.15 o 3 6 0 745.56 820.71 67.44 o 4 6 0 0.01 4.57 20.99 o 5 6 0 47.08 74.74 29.20 o 6 6 0 51.39 32.10 22.64 o 7 6 0 597.76 712.89 71.85 o 1 7 0 22.64 0.00 50.79 o 2 7 0 90.91 94.46 26.78 o -13 0 1 3.16 38.47 45.43 o -11 0 1 2042.00 2022.89 160.40 o -9 0 1 5837.87 5701.17 248.68 o -7 0 1 2040.78 2027.27 121.81 o -5 0 1 194.16 180.38 32.06 o -3 0 1 177.15 186.51 24.18 o 3 0 1 23992.30 25708.38 506.55 o 5 0 1 2001.75 1859.05 97.98 o 7 0 1 7717.40 7574.02 262.03 o 9 0 1 304.98 331.61 58.98 o 11 0 1 1753.27 1745.98 146.56 o 13 0 1 795.48 668.88 103.94 o -13 1 1 386.52 449.16 63.21 o -12 1 1 1041.62 1105.41 87.77 o -11 1 1 286.77 269.47 42.32 o -10 1 1 113.59 86.69 22.27 o -9 1 1 2.77 0.00 22.14 o -8 1 1 503.26 484.36 43.99 o -7 1 1 3135.22 3056.29 109.12 o -6 1 1 5222.80 5220.01 136.54 o -5 1 1 4810.48 5009.98 123.41 o -4 1 1 736.83 756.07 27.31 o -3 1 1 2968.68 3234.84 53.96 o -2 1 1 4850.12 5253.20 66.49 o -1 1 1 605.92 603.66 17.60 o 0 1 1 2443.06 2402.49 52.41 o 1 1 1 11974.22 11927.87 313.64 o 2 1 1 6640.45 7269.41 160.71 o 3 1 1 8693.21 9566.82 133.50 o 4 1 1 2263.21 2364.39 59.11 o 5 1 1 481.99 528.14 64.37 o 6 1 1 1378.56 1424.73 66.60 o 7 1 1 259.01 285.95 31.92 o 8 1 1 1222.53 1071.99 68.07 o 9 1 1 988.95 1043.79 70.90 o 10 1 1 1586.00 1567.08 93.48 o 11 1 1 681.95 636.23 62.76 o 12 1 1 389.78 391.04 52.40 o 13 1 1 197.73 208.44 47.30 o -12 2 1 775.01 687.83 70.20 o -11 2 1 49.53 40.83 23.55 o -10 2 1 980.40 995.32 74.86 o -9 2 1 15.04 24.77 29.04 o -8 2 1 1047.49 1029.53 65.69 o -7 2 1 179.56 179.95 27.04 o -6 2 1 69.41 76.57 17.49 o -5 2 1 51.94 55.57 11.95 o -4 2 1 4068.63 4294.95 84.93 o -3 2 1 168.47 147.52 11.75 o -2 2 1 1818.66 1732.51 42.76 o -1 2 1 1075.57 1022.34 33.94 o 0 2 1 1873.46 1743.02 36.63 o 1 2 1 22.86 16.56 4.59 o 2 2 1 1113.77 1153.35 27.38 o 3 2 1 324.19 375.02 19.71 o 4 2 1 2738.15 2815.16 94.69 o 5 2 1 113.59 137.04 20.72 o 6 2 1 7940.63 7972.06 184.05 o 7 2 1 48.93 32.21 24.57 o 8 2 1 668.39 653.04 53.34 o 9 2 1 523.20 524.22 51.82 o 10 2 1 266.77 195.57 33.38 o 11 2 1 38.59 16.52 17.62 o 12 2 1 1181.13 995.78 84.64 o -12 3 1 196.75 190.11 39.47 o -11 3 1 30.11 33.59 20.25 o -10 3 1 88.37 63.81 23.60 o -9 3 1 55.16 57.31 24.41 o -8 3 1 25.03 10.76 14.55 o -7 3 1 1491.13 1603.17 84.50 o -6 3 1 1170.58 1234.93 54.58 o -5 3 1 1638.45 1743.34 94.64 o -4 3 1 1765.11 1870.27 89.56 o -3 3 1 349.77 297.14 34.92 o -2 3 1 87.35 105.67 10.37 o -1 3 1 451.54 547.74 21.83 o 0 3 1 645.13 614.31 20.57 o 1 3 1 4213.46 4155.26 64.78 o 2 3 1 453.96 399.38 19.85 o 3 3 1 2214.74 1993.21 63.00 o 4 3 1 25.43 18.38 11.01 o 5 3 1 1381.59 1374.52 94.76 o 6 3 1 42.79 95.27 29.94 o 7 3 1 638.81 648.81 55.12 o 8 3 1 285.94 301.95 85.10 o 9 3 1 2595.61 2647.64 121.78 o 10 3 1 209.16 259.46 42.31 o 11 3 1 620.02 548.33 62.11 o 12 3 1 411.45 372.62 100.33 o -11 4 1 661.46 484.70 92.18 o -10 4 1 43.28 0.00 32.80 o -9 4 1 622.12 538.36 84.12 o -8 4 1 457.76 523.03 82.03 o -7 4 1 209.46 224.50 51.46 o -6 4 1 2.40 8.73 15.45 o -5 4 1 247.82 365.61 45.20 o -4 4 1 1319.73 1492.30 65.37 o -3 4 1 382.95 343.45 22.78 o -2 4 1 80.04 47.69 11.80 o -1 4 1 5197.84 5397.37 90.13 o 0 4 1 79.93 93.89 10.34 o 1 4 1 300.91 304.78 18.70 o 2 4 1 73.12 91.53 9.59 o 3 4 1 2087.92 2104.10 50.02 o 4 4 1 174.08 136.11 23.71 o 5 4 1 1151.75 1236.93 64.10 o 6 4 1 98.63 71.00 32.54 o 7 4 1 438.23 467.86 68.82 o 8 4 1 1.04 22.67 21.53 o 9 4 1 18.38 0.00 39.45 o 10 4 1 1.40 10.33 28.21 o 11 4 1 246.62 149.78 56.33 o -9 5 1 18.16 37.42 41.35 o -8 5 1 129.08 146.35 41.79 o -7 5 1 440.54 421.45 75.14 o -6 5 1 413.19 496.88 69.01 o -5 5 1 28.81 45.19 16.29 o -4 5 1 1723.88 1883.67 68.04 o -3 5 1 175.34 171.22 17.88 o -2 5 1 675.84 703.32 33.39 o -1 5 1 4.50 0.00 7.90 o 0 5 1 98.01 104.65 13.18 o 1 5 1 510.00 483.48 26.07 o 2 5 1 2849.93 2879.35 116.54 o 3 5 1 52.88 33.23 13.07 o 4 5 1 518.44 556.31 69.53 o 5 5 1 4.43 9.76 22.71 o 6 5 1 388.33 473.04 79.56 o 7 5 1 35.55 17.50 18.73 o 8 5 1 249.04 215.57 38.96 o 9 5 1 188.17 80.89 36.68 o -7 6 1 0.82 13.62 16.53 o -6 6 1 52.15 30.03 21.44 o -5 6 1 2.57 3.84 31.06 o -4 6 1 278.66 361.75 65.86 o -3 6 1 236.26 247.79 39.84 o -2 6 1 375.69 507.52 52.69 o -1 6 1 2.11 0.00 19.03 o 0 6 1 743.56 778.88 60.26 o 1 6 1 28.40 32.95 20.12 o 2 6 1 82.75 136.03 32.12 o 3 6 1 218.03 208.33 27.73 o 4 6 1 544.67 635.41 55.50 o 5 6 1 92.95 80.64 46.62 o 6 6 1 813.49 785.79 112.82 o 7 6 1 1.79 26.52 26.75 o -2 7 1 9.11 6.40 36.78 o -1 7 1 17.43 2.85 22.89 o 0 7 1 44.36 41.28 27.34 o 1 7 1 768.29 867.66 73.75 o 2 7 1 13.29 2.38 26.40 o -12 0 2 2657.68 2796.48 201.53 o -10 0 2 393.56 343.92 65.82 o -8 0 2 114.64 99.18 29.76 o -6 0 2 1657.73 1774.88 106.89 o -4 0 2 29.00 29.06 14.02 o -2 0 2 5901.84 6196.03 107.84 o 2 0 2 21399.02 22899.79 440.17 o 4 0 2 2080.93 2161.49 97.32 o 6 0 2 3826.70 3691.31 159.01 o 8 0 2 21.94 31.20 22.20 o 10 0 2 1024.60 1014.26 106.89 o 12 0 2 470.26 506.97 85.56 o -13 1 2 251.42 261.13 49.16 o -12 1 2 192.48 144.37 33.50 o -11 1 2 612.24 588.34 59.96 o -10 1 2 254.95 252.28 37.88 o -9 1 2 256.38 253.60 49.24 o -8 1 2 2002.18 1995.51 92.88 o -7 1 2 883.77 808.33 53.47 o -6 1 2 137.99 120.63 20.26 o -5 1 2 139.48 130.64 19.93 o -4 1 2 202.16 204.65 12.81 o -3 1 2 3193.57 3320.13 63.66 o -2 1 2 77.42 77.23 12.25 o -1 1 2 12410.09 12439.27 120.89 o 0 1 2 10787.01 10036.54 118.29 o 1 1 2 35795.38 36050.67 572.52 o 2 1 2 2407.75 2512.99 46.76 o 3 1 2 1559.64 1582.03 41.58 o 4 1 2 1635.19 1648.49 65.73 o 5 1 2 6830.09 7366.06 213.53 o 6 1 2 2883.29 2963.32 99.75 o 7 1 2 4178.23 4156.04 144.50 o 8 1 2 956.84 942.52 63.22 o 9 1 2 682.97 666.76 57.60 o 10 1 2 52.26 35.34 23.41 o 11 1 2 282.21 258.90 42.60 o 12 1 2 0.51 0.00 24.40 o 13 1 2 1.95 44.81 26.84 o -12 2 2 260.51 262.37 44.46 o -11 2 2 2058.80 1999.65 113.82 o -10 2 2 71.23 96.50 25.52 o -9 2 2 241.06 233.45 35.93 o -8 2 2 73.37 89.74 28.97 o -7 2 2 1072.38 1098.42 64.99 o -6 2 2 0.44 0.00 10.59 o -5 2 2 4467.81 4690.99 100.19 o -4 2 2 170.42 199.97 14.88 o -3 2 2 4036.57 4052.77 65.55 o -2 2 2 4.52 4.84 5.91 o -1 2 2 837.16 857.92 21.22 o 0 2 2 88.40 94.62 6.89 o 1 2 2 321.17 307.64 12.24 o 2 2 2 584.12 588.75 21.63 o 3 2 2 3783.42 3691.72 71.46 o 4 2 2 152.31 148.36 15.77 o 5 2 2 18102.44 19721.50 309.78 o 6 2 2 702.39 726.53 49.18 o 7 2 2 229.97 218.31 28.91 o 8 2 2 2.20 0.00 16.43 o 9 2 2 10.39 0.00 12.86 o 10 2 2 99.96 63.11 65.42 o 11 2 2 766.97 747.60 69.13 o 12 2 2 91.49 62.14 38.15 o -12 3 2 143.33 112.48 52.73 o -11 3 2 0.39 0.00 17.23 o -10 3 2 569.05 598.18 60.18 o -9 3 2 696.44 696.61 61.88 o -8 3 2 999.80 1040.95 72.12 o -7 3 2 470.67 449.12 44.64 o -6 3 2 451.08 501.53 34.17 o -5 3 2 202.16 264.28 38.54 o -4 3 2 132.79 94.33 22.17 o -3 3 2 837.84 848.88 30.24 o -2 3 2 938.14 841.57 26.51 o -1 3 2 2840.53 2842.97 54.63 o 0 3 2 6562.97 6408.01 81.18 o 1 3 2 1638.50 1472.12 33.15 o 2 3 2 7.95 3.01 4.93 o 3 3 2 626.45 589.05 25.13 o 4 3 2 118.81 116.02 16.42 o 5 3 2 16.40 19.38 16.93 o 6 3 2 88.39 102.15 26.33 o 7 3 2 804.67 733.03 75.45 o 8 3 2 94.84 115.83 25.85 o 9 3 2 165.03 188.84 33.25 o 10 3 2 780.50 743.00 66.90 o 11 3 2 333.86 260.36 86.18 o 12 3 2 31.58 0.00 23.17 o -11 4 2 88.77 105.87 48.90 o -10 4 2 874.91 677.95 105.80 o -9 4 2 204.30 256.90 61.22 o -8 4 2 25.88 11.04 22.53 o -7 4 2 188.28 216.11 33.78 o -6 4 2 2148.32 2246.20 127.83 o -5 4 2 0.87 15.40 13.13 o -4 4 2 1902.47 2029.86 103.15 o -3 4 2 429.08 462.31 27.01 o -2 4 2 456.82 455.65 24.27 o -1 4 2 408.34 431.59 22.57 o 0 4 2 300.03 306.01 20.09 o 1 4 2 555.57 610.90 25.52 o 2 4 2 1918.93 1799.60 40.77 o 3 4 2 216.42 201.05 13.76 o 4 4 2 865.46 841.08 84.68 o 5 4 2 51.16 54.02 18.17 o 6 4 2 3528.07 3854.36 188.24 o 7 4 2 161.25 193.89 44.78 o 8 4 2 104.89 88.71 34.33 o 9 4 2 23.44 44.56 22.21 o 10 4 2 1086.76 1030.70 121.88 o 11 4 2 46.50 66.78 42.25 o -9 5 2 259.98 107.43 50.26 o -8 5 2 155.48 189.91 57.66 o -7 5 2 1133.50 1206.65 133.84 o -6 5 2 344.90 387.46 42.69 o -5 5 2 85.39 146.68 22.41 o -4 5 2 28.53 32.21 18.23 o -3 5 2 1152.33 1216.27 46.40 o -2 5 2 738.05 765.67 35.77 o -1 5 2 331.01 315.29 22.05 o 0 5 2 1775.15 1769.44 50.64 o 1 5 2 351.83 353.03 21.67 o 2 5 2 3.71 6.93 22.54 o 3 5 2 210.77 244.29 26.06 o 4 5 2 54.16 39.43 16.24 o 5 5 2 12.69 0.00 18.40 o 6 5 2 92.84 124.89 27.96 o 7 5 2 571.64 519.07 54.96 o 8 5 2 370.93 395.83 51.67 o 9 5 2 722.24 695.83 68.92 o -7 6 2 20.39 29.15 48.17 o -6 6 2 0.27 9.94 43.07 o -5 6 2 883.36 916.35 117.73 o -4 6 2 369.68 432.30 78.09 o -3 6 2 1179.84 1149.64 79.97 o -2 6 2 13.63 8.96 18.73 o -1 6 2 0.77 1.91 18.28 o 0 6 2 102.96 46.60 19.85 o 1 6 2 240.32 279.37 36.73 o 2 6 2 222.45 278.51 31.03 o 3 6 2 377.18 398.74 37.52 o 4 6 2 164.20 144.52 30.75 o 5 6 2 333.27 323.80 93.30 o 6 6 2 2.64 26.99 31.75 o 7 6 2 32.98 32.25 25.32 o -2 7 2 443.19 565.69 61.72 o -1 7 2 75.02 46.92 32.71 o 0 7 2 435.25 495.56 56.39 o 1 7 2 104.08 28.13 19.41 o 2 7 2 289.47 316.91 78.37 o -13 0 3 1239.41 1252.85 145.33 o -11 0 3 1215.60 1312.48 131.14 o -9 0 3 3.66 13.50 24.68 o -7 0 3 5693.05 6206.53 231.81 o -5 0 3 4743.37 4648.37 169.09 o -3 0 3 2776.52 2701.15 71.78 o -1 0 3 3645.11 3562.15 92.60 o 1 0 3 11490.26 11832.74 205.98 o 3 0 3 15134.51 16527.19 354.85 o 5 0 3 1820.52 1911.92 99.29 o 7 0 3 1603.89 1485.28 103.15 o 9 0 3 1748.45 1830.52 133.23 o 11 0 3 1715.85 1657.93 144.61 o 13 0 3 104.61 105.94 55.59 o -13 1 3 63.12 33.20 26.33 o -12 1 3 544.30 526.86 61.26 o -11 1 3 642.02 583.77 60.61 o -10 1 3 1209.64 1163.02 122.77 o -9 1 3 267.47 241.20 36.02 o -8 1 3 2081.30 2069.81 95.03 o -7 1 3 245.53 246.23 31.02 o -6 1 3 138.54 150.16 23.24 o -5 1 3 478.45 580.44 31.48 o -4 1 3 1589.46 1660.99 46.63 o -3 1 3 1213.56 1163.01 52.03 o -2 1 3 5900.68 6216.49 75.07 o -1 1 3 13035.87 12867.77 204.86 o 0 1 3 6683.61 6311.82 81.25 o 1 1 3 1371.25 1388.65 29.98 o 2 1 3 848.42 847.67 72.46 o 3 1 3 11493.50 12510.36 290.44 o 4 1 3 2058.12 2400.01 60.47 o 5 1 3 797.86 904.60 59.43 o 6 1 3 5740.51 5876.59 149.45 o 7 1 3 570.37 521.00 43.57 o 8 1 3 452.86 441.86 43.24 o 9 1 3 1.02 14.69 16.77 o 10 1 3 383.20 322.94 45.71 o 11 1 3 568.42 489.01 54.63 o 12 1 3 630.67 584.52 62.89 o 13 1 3 582.13 584.80 67.98 o -12 2 3 1081.76 1200.98 93.45 o -11 2 3 61.28 36.18 21.62 o -10 2 3 107.52 109.28 26.54 o -9 2 3 109.72 122.24 38.57 o -8 2 3 491.24 426.33 44.01 o -7 2 3 225.33 200.04 39.73 o -6 2 3 3927.21 4012.83 97.85 o -5 2 3 495.56 599.70 38.70 o -4 2 3 6441.74 6952.69 115.92 o -3 2 3 27.95 28.49 6.18 o -2 2 3 66.35 75.45 7.76 o -1 2 3 9.51 17.29 4.13 o 0 2 3 1114.63 1019.85 21.71 o 1 2 3 225.64 215.86 29.28 o 2 2 3 1848.11 1690.59 31.29 o 3 2 3 615.11 717.54 32.33 o 4 2 3 875.21 912.21 43.01 o 5 2 3 330.29 337.07 24.38 o 6 2 3 174.63 180.34 25.32 o 7 2 3 8.15 23.67 13.91 o 8 2 3 135.40 111.70 21.97 o 9 2 3 39.37 22.76 13.67 o 10 2 3 1651.12 1677.32 98.01 o 11 2 3 87.49 82.83 28.55 o 12 2 3 1429.13 1383.54 107.54 o -12 3 3 15.68 48.49 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