#------------------------------------------------------------------------------ #$Date: 2016-09-17 04:26:15 +0300 (Sat, 17 Sep 2016) $ #$Revision: 186604 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/79/2107958.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_2107958 _cell_angle_alpha 90.000 _cell_angle_beta 94.725 _cell_angle_gamma 90.000 _cell_length_a 16.6630 _cell_length_b 7.9430 _cell_length_c 8.9240 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7309 _cod_data_source_file lo5009N02sup2.hkl _cod_data_source_block N02 _shelx_title ' exp_1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.07 _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 4 0 0 4.65 16.29 14.48 o 5 0 0 3715.52 3661.78 276.64 o 6 0 0 708.00 593.17 139.78 o 7 0 0 8197.64 8996.82 327.25 o 8 0 0 11504.91 12975.73 426.89 o 9 0 0 868.26 592.65 229.35 o 10 0 0 399.19 556.86 93.80 o 11 0 0 639.25 912.68 127.64 o 12 0 0 2464.80 3191.92 1202.60 o 13 0 0 4751.41 6695.57 353.79 o 14 0 0 3047.28 4104.17 289.64 o 15 0 0 1620.97 2317.78 314.81 o 16 0 0 7.03 48.43 40.46 o 17 0 0 56.18 74.68 45.33 o 18 0 0 65.45 159.81 66.89 o 19 0 0 104.38 112.28 124.88 o 20 0 0 208.40 606.72 222.01 o 21 0 0 375.31 697.94 259.35 o 3 1 0 718.39 622.60 36.54 o 4 1 0 3238.17 3379.08 123.76 o 5 1 0 5916.04 5674.04 178.46 o 6 1 0 6809.24 6740.40 228.51 o 7 1 0 12540.07 13374.66 365.27 o 8 1 0 4234.30 3995.75 241.21 o 9 1 0 1194.92 1120.89 108.57 o 10 1 0 653.00 556.39 92.77 o 11 1 0 82.13 86.80 31.35 o 12 1 0 122.88 143.21 43.85 o 13 1 0 479.37 583.53 78.07 o 14 1 0 593.32 799.81 89.46 o 15 1 0 287.18 381.72 67.48 o 16 1 0 358.29 517.74 76.41 o 17 1 0 0.91 29.01 19.77 o 18 1 0 39.37 97.45 34.21 o 19 1 0 73.68 122.43 55.41 o 20 1 0 95.12 249.53 101.96 o 21 1 0 32.33 71.91 118.11 o 0 2 0 18708.35 18495.66 186.06 o 1 2 0 7333.42 7342.33 108.33 o 2 2 0 8141.83 9106.22 248.16 o 3 2 0 737.21 804.65 47.15 o 4 2 0 2551.52 2899.82 172.57 o 5 2 0 3648.85 4395.41 323.71 o 6 2 0 59.67 124.49 31.04 o 7 2 0 3423.63 3525.29 192.96 o 8 2 0 892.36 846.81 87.90 o 9 2 0 1164.44 1073.86 94.69 o 10 2 0 392.44 408.55 53.76 o 11 2 0 167.99 101.76 40.17 o 12 2 0 131.99 94.71 46.35 o 13 2 0 29.92 54.63 22.98 o 14 2 0 267.48 248.11 59.13 o 15 2 0 7.61 -2.60 18.86 o 16 2 0 185.28 159.05 45.56 o 17 2 0 264.42 363.33 64.89 o 18 2 0 43.92 26.59 33.32 o 19 2 0 1.81 -11.07 24.39 o 20 2 0 6.35 43.65 81.11 o 21 2 0 34.54 110.90 98.98 o 1 3 0 1754.52 1924.72 68.96 o 2 3 0 3141.97 3111.84 77.61 o 3 3 0 1488.29 1661.96 112.34 o 4 3 0 124.56 132.72 21.99 o 5 3 0 3048.46 4146.06 261.61 o 6 3 0 6773.44 10863.94 567.09 o 7 3 0 10526.25 23624.17 1111.03 o 8 3 0 3520.89 8220.99 679.30 o 9 3 0 211.68 243.08 68.92 o 10 3 0 7.68 9.24 47.52 o 11 3 0 106.54 167.08 65.36 o 12 3 0 17.75 7.84 27.66 o 13 3 0 535.48 244.50 283.20 o 14 3 0 696.82 460.78 227.63 o 15 3 0 1173.96 1133.40 417.49 o 16 3 0 789.66 824.78 305.41 o 17 3 0 113.31 232.40 121.18 o 18 3 0 7.93 -15.36 41.65 o 19 3 0 65.73 42.26 174.11 o 20 3 0 61.20 8.35 79.16 o 21 3 0 17.72 53.07 91.43 o 0 4 0 6922.73 6650.32 199.27 o 1 4 0 4346.28 4099.58 90.06 o 2 4 0 2774.35 2851.90 71.08 o 3 4 0 3292.71 3435.82 112.14 o 4 4 0 195.90 211.44 41.92 o 5 4 0 1084.20 1338.76 129.16 o 6 4 0 128.29 147.22 56.70 o 7 4 0 208.88 290.72 108.83 o 8 4 0 740.08 892.52 478.18 o 9 4 0 288.09 301.11 166.69 o 10 4 0 66.63 78.86 63.15 o 11 4 0 39.29 40.01 58.43 o 12 4 0 582.58 665.35 126.45 o 13 4 0 661.69 839.69 146.90 o 14 4 0 378.61 310.03 144.93 o 15 4 0 153.49 -16.01 157.58 o 16 4 0 88.65 -15.20 103.31 o 17 4 0 81.59 -18.56 127.17 o 18 4 0 101.24 136.87 126.89 o 1 5 0 139.63 167.60 20.23 o 2 5 0 2097.68 2247.34 88.65 o 3 5 0 1279.97 1373.11 64.94 o 4 5 0 891.81 1016.92 68.59 o 5 5 0 465.82 521.31 56.59 o 6 5 0 27.29 5.98 27.56 o 7 5 0 59.48 58.11 37.32 o 8 5 0 140.27 130.31 187.84 o 9 5 0 397.95 496.36 558.83 o 10 5 0 690.49 850.63 199.10 o 11 5 0 830.02 1093.59 152.85 o 12 5 0 460.46 676.03 122.68 o 13 5 0 199.09 217.18 75.41 o 14 5 0 0.04 33.40 31.43 o 15 5 0 50.75 29.71 21.42 o 16 5 0 60.34 -6.20 25.05 o 17 5 0 107.68 -121.92 141.19 o 0 6 0 840.82 868.62 72.32 o 1 6 0 396.43 396.24 40.17 o 2 6 0 12.27 20.42 5.46 o 3 6 0 437.81 471.83 39.18 o 4 6 0 374.44 507.35 42.82 o 5 6 0 493.82 629.52 65.75 o 6 6 0 1.21 8.75 14.93 o 7 6 0 142.90 181.21 53.96 o 8 6 0 570.65 618.78 132.15 o 9 6 0 465.93 474.77 112.97 o 10 6 0 358.96 138.48 80.65 o 11 6 0 69.40 -27.97 62.85 o 12 6 0 7.39 135.25 97.88 o 13 6 0 38.88 109.99 86.78 o 14 6 0 19.24 81.90 83.20 o 15 6 0 13.06 54.36 64.05 o 16 6 0 79.07 52.13 65.45 o 1 7 0 43.88 80.36 20.76 o 2 7 0 31.30 24.89 12.79 o 3 7 0 4.13 3.61 6.72 o 4 7 0 0.29 8.54 14.13 o 5 7 0 86.71 99.55 26.57 o 6 7 0 194.39 184.51 36.55 o 7 7 0 141.07 140.74 36.31 o 8 7 0 39.94 19.68 10.38 o 9 7 0 0.35 -2.85 21.52 o 10 7 0 7.78 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19.03 10.22 34.59 o -21 1 1 67.88 73.48 90.83 o -20 1 1 1.68 10.55 36.07 o -19 1 1 181.22 416.64 124.42 o -18 1 1 715.28 1004.89 188.94 o -17 1 1 442.04 628.61 114.00 o -16 1 1 127.08 242.44 52.93 o -15 1 1 159.15 241.76 56.99 o -14 1 1 68.21 92.66 17.13 o -13 1 1 35.09 23.41 29.26 o -12 1 1 200.17 228.71 53.43 o -11 1 1 455.60 453.07 105.54 o -10 1 1 5621.05 5922.08 841.04 o -9 1 1 17401.04 18467.06 2751.78 o -8 1 1 7404.39 7146.82 428.12 o -7 1 1 530.18 487.78 56.27 o -6 1 1 19.98 15.82 7.18 o -5 1 1 4622.40 5203.01 162.03 o -4 1 1 12507.21 13235.77 195.94 o -3 1 1 83.45 92.09 11.90 o -2 1 1 11121.21 10323.14 458.51 o 2 1 1 3300.61 3054.57 122.24 o 3 1 1 24976.33 25045.84 253.90 o 4 1 1 14230.88 13439.08 263.98 o 5 1 1 12338.01 11027.94 273.92 o 6 1 1 6110.61 6239.15 281.00 o 7 1 1 415.93 486.83 49.92 o 8 1 1 72.87 99.48 23.08 o 9 1 1 160.99 194.94 41.89 o 10 1 1 104.43 123.92 38.26 o 11 1 1 1741.51 1842.00 129.55 o 12 1 1 2820.73 3048.17 197.89 o 13 1 1 2709.06 3364.95 184.38 o 14 1 1 748.54 1207.77 117.59 o 15 1 1 14.26 31.21 29.44 o 16 1 1 156.19 330.11 73.52 o 17 1 1 194.67 411.66 83.01 o 18 1 1 272.01 423.91 84.42 o 19 1 1 26.90 114.96 50.80 o 20 1 1 3.72 98.14 84.10 o -21 2 1 7.79 13.73 35.57 o -20 2 1 13.93 4.88 45.64 o -19 2 1 14.70 14.34 100.45 o -18 2 1 20.62 55.75 50.74 o -17 2 1 605.75 999.04 161.94 o -16 2 1 1048.00 1603.64 218.13 o -15 2 1 1146.54 1349.10 313.77 o -14 2 1 662.41 645.07 89.80 o -13 2 1 4.22 3.96 8.36 o -12 2 1 64.07 44.71 22.82 o -11 2 1 926.65 823.35 100.04 o -10 2 1 2261.79 1809.65 184.48 o -9 2 1 991.68 1011.84 97.17 o -8 2 1 1.79 -22.74 33.56 o -7 2 1 92.42 8.33 50.46 o -6 2 1 183.59 149.52 47.26 o -5 2 1 3354.48 3617.53 109.01 o -4 2 1 5045.98 4866.73 193.10 o -3 2 1 20867.59 18998.11 243.18 o -2 2 1 77322.00 68268.66 3387.81 o -1 2 1 23551.99 22626.73 243.57 o 0 2 1 184.02 189.56 15.81 o 1 2 1 5007.00 4600.19 104.26 o 3 2 1 103.07 135.29 22.17 o 4 2 1 2359.49 2320.02 159.86 o 5 2 1 4672.43 4459.30 187.74 o 6 2 1 9807.80 8643.77 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76.73 81.47 27.86 o -2 3 1 4408.03 4214.16 134.90 o -1 3 1 42.59 42.26 9.51 o 0 3 1 231.39 209.67 17.11 o 1 3 1 1210.27 1126.54 71.71 o 2 3 1 1135.39 1340.59 72.98 o 3 3 1 1676.44 1822.11 93.43 o 4 3 1 1055.14 982.59 57.18 o 5 3 1 5188.69 5400.10 232.98 o 6 3 1 2534.13 2385.19 238.21 o 7 3 1 535.20 296.29 106.47 o 8 3 1 2265.91 2209.83 187.94 o 9 3 1 904.86 864.01 277.53 o 10 3 1 898.02 858.24 99.04 o 11 3 1 760.49 704.88 93.81 o 12 3 1 45.94 50.34 25.32 o 13 3 1 10.19 1.80 20.20 o 14 3 1 7.11 -12.75 23.42 o 15 3 1 14.62 -20.63 29.92 o 16 3 1 134.71 105.84 41.83 o 17 3 1 7.58 -2.93 36.73 o 18 3 1 10.62 -38.83 63.24 o 19 3 1 42.83 -4.04 73.66 o 20 3 1 54.92 20.37 80.13 o 21 3 1 26.27 9.38 4.23 o -20 4 1 54.97 -3.95 48.57 o -19 4 1 55.82 109.44 86.13 o -18 4 1 19.76 80.88 98.04 o -17 4 1 0.28 29.62 89.42 o -16 4 1 119.03 -28.88 189.00 o -15 4 1 9.85 -31.47 105.36 o -14 4 1 28.56 -97.83 97.83 o -13 4 1 176.59 206.39 58.47 o -12 4 1 918.46 1322.40 178.17 o -11 4 1 712.05 760.91 135.55 o 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1 16.64 40.85 52.35 o -12 5 1 83.76 180.59 79.39 o -11 5 1 98.70 251.30 88.37 o -10 5 1 390.21 643.46 114.48 o -9 5 1 1214.30 1307.66 491.63 o -8 5 1 1067.99 1173.96 133.94 o -7 5 1 333.82 314.34 103.33 o -6 5 1 68.79 88.98 40.60 o -5 5 1 647.38 635.44 68.96 o -4 5 1 109.10 113.14 17.61 o -3 5 1 535.80 682.68 44.35 o -2 5 1 17.58 13.82 3.16 o -1 5 1 550.47 668.63 49.34 o 0 5 1 981.10 1117.92 47.36 o 1 5 1 3.11 1.41 2.97 o 2 5 1 435.98 406.52 29.03 o 3 5 1 844.63 1012.46 70.02 o 4 5 1 2308.94 2400.01 76.05 o 5 5 1 2738.19 2811.27 86.65 o 6 5 1 645.72 737.38 67.80 o 7 5 1 0.88 3.70 11.32 o 8 5 1 36.17 32.95 8.52 o 9 5 1 18.15 1.03 19.22 o 10 5 1 96.84 30.89 43.48 o 11 5 1 1016.00 738.47 161.52 o 12 5 1 498.40 591.97 140.85 o 13 5 1 420.33 546.43 148.70 o 14 5 1 411.63 545.31 166.85 o 15 5 1 0.34 49.94 64.53 o 16 5 1 48.25 -44.16 66.21 o 17 5 1 6.96 -95.52 121.17 o 18 5 1 3.68 -150.68 150.68 o -16 6 1 25.00 -98.86 121.84 o -15 6 1 47.16 39.13 71.69 o -14 6 1 72.49 108.28 72.86 o -13 6 1 9.27 85.05 81.27 o -12 6 1 8.58 87.63 84.62 o -11 6 1 0.61 107.45 87.32 o -10 6 1 164.41 153.56 61.39 o -9 6 1 7.57 -23.15 38.01 o -8 6 1 12.98 9.83 25.15 o -7 6 1 355.31 453.95 72.31 o -6 6 1 781.18 777.97 72.70 o -5 6 1 932.19 929.80 75.01 o -4 6 1 418.39 425.83 39.76 o -3 6 1 200.90 223.37 27.73 o -2 6 1 460.81 510.35 39.33 o -1 6 1 81.97 78.01 15.16 o 0 6 1 565.56 611.26 41.61 o 1 6 1 1305.23 1347.24 90.85 o 2 6 1 875.12 875.06 69.90 o 3 6 1 406.93 480.98 52.66 o 4 6 1 227.97 259.73 38.41 o 5 6 1 4.86 -3.26 7.99 o 6 6 1 21.77 17.56 15.70 o 7 6 1 13.28 -2.35 13.91 o 8 6 1 209.44 198.12 61.98 o 9 6 1 88.61 83.74 48.05 o 10 6 1 2.71 -50.44 50.44 o 11 6 1 18.84 -26.61 52.61 o 12 6 1 6.38 -47.18 47.18 o 13 6 1 80.07 257.14 117.04 o 14 6 1 83.78 220.69 112.92 o 15 6 1 286.77 443.54 152.01 o 16 6 1 237.25 326.80 150.14 o -14 7 1 94.30 304.98 136.29 o -13 7 1 132.15 273.57 133.93 o -12 7 1 133.37 262.45 114.60 o -11 7 1 21.11 214.64 111.92 o -10 7 1 55.15 -2.11 36.97 o -9 7 1 2.72 -43.16 43.16 o -8 7 1 45.54 -0.72 10.72 o -7 7 1 50.07 50.40 23.87 o -6 7 1 646.65 762.44 79.16 o -5 7 1 545.66 667.36 67.51 o -4 7 1 387.02 492.09 78.75 o -3 7 1 51.21 116.87 41.81 o -2 7 1 5.60 7.19 12.12 o -1 7 1 366.12 447.34 53.54 o 0 7 1 599.01 746.67 70.93 o 1 7 1 147.68 189.93 35.00 o 2 7 1 11.70 15.58 10.03 o 3 7 1 41.38 43.29 20.52 o 4 7 1 27.37 25.12 15.88 o 5 7 1 3.32 5.98 8.82 o 6 7 1 50.82 56.24 21.88 o 7 7 1 190.56 194.77 42.78 o 8 7 1 535.55 676.21 77.16 o 9 7 1 571.88 611.50 86.18 o 10 7 1 66.84 37.75 30.61 o 11 7 1 1.61 -26.51 26.51 o 12 7 1 21.83 -43.13 43.13 o 13 7 1 47.98 199.99 101.45 o 14 7 1 39.27 242.87 111.14 o -13 8 1 32.90 -2.34 46.10 o -12 8 1 84.20 52.62 118.66 o -11 8 1 64.53 37.19 37.38 o -10 8 1 88.45 50.12 16.96 o -9 8 1 13.35 5.68 26.59 o -8 8 1 95.41 100.66 40.53 o -7 8 1 30.14 55.70 32.55 o -6 8 1 16.56 21.06 18.11 o -5 8 1 9.30 18.17 22.53 o -4 8 1 17.69 64.67 36.83 o -3 8 1 47.15 103.09 44.85 o -2 8 1 56.71 47.97 31.77 o -1 8 1 13.01 18.41 29.00 o 0 8 1 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