#------------------------------------------------------------------------------ #$Date: 2018-03-14 09:26:04 +0200 (Wed, 14 Mar 2018) $ #$Revision: 206945 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/90/1549065.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_1549065 _cell_angle_alpha 90.000 _cell_angle_beta 99.502 _cell_angle_gamma 90.000 _cell_length_a 16.7219 _cell_length_b 6.9039 _cell_length_c 23.0811 _exptl_crystal_F_000 1504.00 _reflns_d_resolution_high 0.8302 _cod_data_source_file is4026Isup4.hkl _cod_data_source_block I _shelx_title ' SH120' _shelx_refln_list_code 4 _shelx_f_calc_maximum 477.57 _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 0 230.93 250.54 4.81 o 4 0 0 204036.30 192871.97 9322.09 o 6 0 0 1428.01 1414.66 31.92 o 8 0 0 75384.02 77444.49 2471.83 o 10 0 0 3330.11 2988.03 44.03 o 12 0 0 11605.36 9401.89 596.98 o 14 0 0 3027.16 2862.33 325.91 o 16 0 0 774.28 1103.34 78.69 o 18 0 0 5896.37 6044.68 342.44 o 1 1 0 5437.71 5893.67 58.31 o 2 1 0 56.99 114.75 2.67 o 3 1 0 9762.48 10258.78 108.37 o 4 1 0 5612.22 5927.85 67.50 o 5 1 0 7132.14 7300.45 71.15 o 6 1 0 36128.40 41877.04 729.89 o 7 1 0 11004.77 12041.03 137.37 o 8 1 0 20127.56 21308.81 294.20 o 9 1 0 14034.09 14447.64 189.20 o 10 1 0 2007.75 1717.72 32.84 o 11 1 0 810.60 760.03 14.36 o 12 1 0 11353.31 10406.16 222.55 o 13 1 0 13.63 21.76 7.65 o 14 1 0 14079.06 12821.23 309.06 o 15 1 0 143.91 154.49 13.49 o 16 1 0 6854.42 6657.23 277.74 o 17 1 0 26.81 43.57 16.36 o 18 1 0 2492.34 2496.50 94.40 o 19 1 0 67.66 78.25 22.02 o 0 2 0 95982.77 104777.97 4107.47 o 1 2 0 228071.47 229271.84 8537.80 o 2 2 0 29293.58 31174.88 453.48 o 3 2 0 48124.47 51396.45 1058.17 o 4 2 0 466.38 540.53 7.99 o 5 2 0 10072.57 10267.54 117.16 o 6 2 0 4627.10 4404.24 49.88 o 7 2 0 52681.74 53306.66 1185.23 o 8 2 0 1621.01 1761.53 25.14 o 9 2 0 1037.69 1022.26 17.91 o 10 2 0 1463.71 1376.56 26.38 o 11 2 0 24990.56 23360.42 591.07 o 12 2 0 972.47 888.25 23.45 o 13 2 0 24.35 7.45 19.93 o 14 2 0 362.49 341.97 22.12 o 15 2 0 7802.35 8249.57 206.13 o 16 2 0 762.81 691.39 27.80 o 17 2 0 63.10 61.87 9.95 o 18 2 0 8.57 19.56 11.77 o 19 2 0 6517.15 4861.27 1644.86 o 1 3 0 6685.97 6532.77 55.16 o 2 3 0 2109.88 2300.91 21.48 o 3 3 0 4119.12 3990.32 36.37 o 4 3 0 101.80 113.47 4.64 o 5 3 0 3647.24 3529.79 51.03 o 6 3 0 1221.30 1197.99 20.56 o 7 3 0 11672.04 12138.12 166.87 o 8 3 0 37.97 58.25 5.41 o 9 3 0 14734.08 15121.71 372.86 o 10 3 0 14.54 29.04 7.50 o 11 3 0 840.10 789.60 27.02 o 12 3 0 22.89 47.94 10.98 o 13 3 0 225.11 236.92 22.43 o 14 3 0 34.75 27.57 14.16 o 15 3 0 1.89 3.77 8.82 o 16 3 0 8.72 20.10 10.83 o 17 3 0 0.04 7.87 9.44 o 18 3 0 116.73 122.15 10.98 o 0 4 0 49101.67 49120.91 1882.54 o 1 4 0 1602.27 1707.20 33.57 o 2 4 0 8280.69 8190.89 109.91 o 3 4 0 2404.12 2523.72 49.67 o 4 4 0 20467.84 20444.22 359.46 o 5 4 0 2433.01 2375.93 50.31 o 6 4 0 4167.79 4200.36 80.55 o 7 4 0 42.40 76.45 17.27 o 8 4 0 5494.69 5607.70 106.93 o 9 4 0 1922.93 1922.03 48.90 o 10 4 0 2586.71 2380.48 85.33 o 11 4 0 241.68 241.14 18.80 o 12 4 0 3739.39 3380.15 93.70 o 13 4 0 1825.98 1765.13 70.17 o 14 4 0 664.30 712.95 60.72 o 15 4 0 274.24 226.19 22.82 o 16 4 0 568.58 578.70 21.81 o 17 4 0 1266.91 1148.61 111.85 o 1 5 0 30.72 45.82 12.25 o 2 5 0 23.24 36.30 12.44 o 3 5 0 309.02 297.56 21.21 o 4 5 0 15.76 10.66 8.39 o 5 5 0 304.42 304.71 19.67 o 6 5 0 31.21 58.44 14.00 o 7 5 0 239.90 279.26 20.13 o 8 5 0 162.62 159.48 16.72 o 9 5 0 114.58 134.72 16.21 o 10 5 0 108.30 120.24 19.23 o 11 5 0 2.28 50.77 27.55 o 12 5 0 40.35 34.51 14.51 o 13 5 0 3.80 -4.89 13.63 o 14 5 0 6.71 -15.91 21.08 o 15 5 0 30.95 33.96 16.22 o 0 6 0 118.23 732.46 549.55 o 1 6 0 933.42 1045.49 55.92 o 2 6 0 23.54 88.75 16.35 o 3 6 0 2247.14 2249.24 100.19 o 4 6 0 838.85 973.85 74.69 o 5 6 0 1422.20 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359.97 5.03 o 6 1 1 1232.84 1301.06 20.81 o 7 1 1 236.08 303.37 5.34 o 8 1 1 845.36 882.56 12.46 o 9 1 1 10.81 19.29 3.51 o 10 1 1 775.53 705.82 13.36 o 11 1 1 5263.29 5031.37 96.31 o 12 1 1 204.57 195.29 11.23 o 13 1 1 204.73 201.03 12.73 o 14 1 1 1580.79 1497.41 55.29 o 15 1 1 1838.42 1748.83 74.52 o 16 1 1 180.32 190.19 23.74 o 17 1 1 238.55 226.66 18.21 o 18 1 1 442.81 415.25 38.96 o 19 1 1 1179.61 1145.70 38.06 o -19 2 1 701.81 752.16 29.47 o -18 2 1 301.98 315.19 27.57 o -17 2 1 1918.84 1691.38 109.07 o -16 2 1 1465.44 1466.07 112.28 o -15 2 1 1072.90 1064.91 37.35 o -14 2 1 442.87 464.47 22.42 o -13 2 1 1667.98 1560.06 49.88 o -12 2 1 745.14 731.71 28.92 o -11 2 1 658.36 691.00 33.79 o -10 2 1 126.28 113.09 7.13 o -9 2 1 2666.05 2710.88 37.46 o -8 2 1 471.11 541.25 9.63 o -7 2 1 4361.53 4705.01 66.31 o -6 2 1 7978.34 8321.73 129.21 o -5 2 1 169.19 179.40 3.98 o -4 2 1 659.81 627.42 6.96 o -3 2 1 1223.55 1294.70 14.84 o -2 2 1 14226.76 15333.09 174.94 o -1 2 1 29182.66 32507.53 491.60 o 0 2 1 12401.60 13858.07 143.02 o 1 2 1 14155.39 15810.02 167.55 o 2 2 1 11882.01 12991.47 144.86 o 3 2 1 4254.12 4098.95 39.42 o 4 2 1 13037.15 13677.18 166.14 o 5 2 1 2544.29 2604.81 29.38 o 6 2 1 271.79 288.99 5.81 o 7 2 1 7984.86 7807.24 132.11 o 8 2 1 11606.97 11619.91 153.74 o 9 2 1 1068.88 1042.91 15.05 o 10 2 1 2267.91 2206.30 32.09 o 11 2 1 5521.73 5092.91 122.96 o 12 2 1 9648.88 8965.93 225.37 o 13 2 1 2530.74 2523.10 61.40 o 14 2 1 3444.13 3411.86 80.01 o 15 2 1 1895.01 1773.71 45.24 o 16 2 1 5893.64 5736.12 209.08 o 17 2 1 337.03 318.03 18.13 o 18 2 1 2497.37 2216.39 135.56 o 19 2 1 1109.56 745.87 221.22 o -18 3 1 121.02 133.72 9.86 o -17 3 1 6.94 26.07 20.88 o -16 3 1 97.63 85.31 16.18 o -15 3 1 3940.60 3794.61 136.74 o -14 3 1 772.16 799.24 58.10 o -13 3 1 129.38 109.88 14.94 o -12 3 1 48.91 61.64 11.48 o -11 3 1 6182.02 6125.00 144.96 o -10 3 1 457.93 534.63 31.27 o -9 3 1 5795.06 5432.17 154.12 o -8 3 1 717.51 706.26 13.67 o -7 3 1 20282.01 20746.61 349.88 o -6 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2051.43 136.30 o 7 7 1 315.37 423.40 34.14 o 8 7 1 1.41 2.08 10.42 o 9 7 1 318.16 208.31 39.14 o 10 7 1 804.48 830.14 41.13 o -5 8 1 2.73 24.94 13.26 o -4 8 1 270.09 272.74 22.39 o -3 8 1 4.68 20.26 11.94 o -2 8 1 545.88 512.03 27.91 o -1 8 1 1108.19 1047.45 64.67 o 0 8 1 476.16 486.40 27.48 o 1 8 1 159.05 229.42 20.50 o 2 8 1 59.15 43.56 14.61 o 3 8 1 90.56 120.11 14.74 o 4 8 1 555.41 634.85 26.97 o 5 8 1 133.99 182.73 16.93 o -20 0 2 45.78 75.88 24.61 o -18 0 2 12880.06 12711.26 916.41 o -16 0 2 194.18 123.74 21.81 o -14 0 2 20021.02 17748.21 2263.51 o -12 0 2 91.71 81.84 9.70 o -10 0 2 63575.64 62352.25 1949.55 o -8 0 2 17.25 29.83 5.86 o -6 0 2 123350.75 127259.57 5032.44 o -4 0 2 416.38 439.16 14.94 o -2 0 2 571.02 699.15 12.84 o 0 0 2 584.08 634.34 9.96 o 2 0 2 103875.82 103718.55 3594.77 o 4 0 2 7697.22 8195.19 140.38 o 6 0 2 4439.82 4601.50 87.14 o 8 0 2 15657.84 15507.47 268.80 o 10 0 2 419.54 370.98 11.43 o 12 0 2 9457.26 8872.79 230.63 o 14 0 2 13.51 12.97 15.75 o 16 0 2 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