#------------------------------------------------------------------------------ #$Date: 2017-03-11 09:13:58 +0200 (Sat, 11 Mar 2017) $ #$Revision: 194187 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/55/1545555.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_1545555 _cell_angle_alpha 86.791 _cell_angle_beta 70.625 _cell_angle_gamma 85.783 _cell_length_a 8.1107 _cell_length_b 8.2615 _cell_length_c 11.2048 _exptl_crystal_F_000 372.00 _reflns_d_resolution_high 0.8559 _cod_data_source_file sj4094Isup2.hkl _cod_data_source_block I _shelx_title ' csa23-final in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 160.69 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 2445.50 2585.98 106.60 o 3 0 0 399.89 509.40 22.34 o 4 0 0 850.42 1145.36 84.92 o 5 0 0 1228.38 1170.22 34.46 o 6 0 0 71.66 81.24 3.98 o 7 0 0 1463.64 1472.95 61.43 o 8 0 0 18.53 20.99 2.19 o -8 1 0 2161.02 2111.72 106.97 o -7 1 0 59.28 52.65 3.11 o -6 1 0 7.34 8.52 1.02 o -5 1 0 1.16 3.69 0.73 o -4 1 0 193.71 170.99 7.03 o -3 1 0 5614.39 4792.75 241.10 o -2 1 0 236.20 275.80 11.82 o -1 1 0 255.36 216.56 24.32 o 0 1 0 50.76 38.72 2.41 o 1 1 0 1997.06 2292.53 115.87 o 2 1 0 328.18 396.41 15.47 o 3 1 0 299.55 324.13 15.19 o 4 1 0 2686.57 3044.76 219.77 o 5 1 0 64.33 65.95 3.68 o 6 1 0 328.68 355.88 15.93 o 7 1 0 1985.15 2001.74 83.11 o 8 1 0 70.17 88.05 6.81 o -8 2 0 59.02 52.06 5.97 o -7 2 0 436.21 449.72 19.78 o -6 2 0 29.76 34.73 2.53 o -5 2 0 128.01 142.42 4.97 o -4 2 0 417.35 405.32 11.53 o -3 2 0 155.80 151.48 8.96 o -2 2 0 25.01 23.47 2.13 o -1 2 0 9473.95 42673.55 3034.09 o 0 2 0 45.69 60.23 3.11 o 1 2 0 138.63 201.53 9.28 o 2 2 0 899.66 1159.90 42.51 o 3 2 0 285.11 303.42 17.50 o 4 2 0 7494.64 6754.16 397.93 o 5 2 0 31.95 35.00 3.20 o 6 2 0 1005.50 934.80 48.58 o 7 2 0 33.42 30.81 4.00 o 8 2 0 0.89 2.41 0.98 o -8 3 0 1.67 2.51 1.33 o -7 3 0 17.81 19.59 2.85 o -6 3 0 913.37 1034.33 53.71 o -5 3 0 107.00 114.14 4.80 o -4 3 0 4171.99 4073.74 160.93 o -3 3 0 244.95 264.94 14.33 o -2 3 0 691.79 2347.90 184.78 o -1 3 0 348.30 431.00 22.63 o 0 3 0 36.95 52.84 3.03 o 1 3 0 1419.22 1799.88 114.58 o 2 3 0 399.08 462.56 21.11 o 3 3 0 878.02 963.14 73.83 o 4 3 0 710.07 709.40 29.81 o 5 3 0 242.49 292.03 13.05 o 6 3 0 160.85 168.68 10.25 o 7 3 0 319.53 375.56 20.97 o 8 3 0 54.79 54.94 3.55 o -7 4 0 2.14 2.32 1.33 o -6 4 0 38.72 25.54 3.16 o -5 4 0 36.82 30.16 3.32 o -4 4 0 213.88 259.61 12.07 o -3 4 0 451.36 459.60 15.53 o -2 4 0 1243.57 1188.11 49.44 o -1 4 0 55.94 55.93 3.92 o 0 4 0 509.26 538.16 28.96 o 1 4 0 1010.36 1240.09 91.75 o 2 4 0 8.56 3.84 2.99 o 3 4 0 2430.91 2337.56 118.13 o 4 4 0 54.77 62.63 3.64 o 5 4 0 560.25 658.97 28.17 o 6 4 0 161.99 179.07 8.70 o 7 4 0 100.05 112.03 5.98 o 8 4 0 193.71 201.99 11.31 o -7 5 0 0.45 0.06 1.02 o -6 5 0 213.06 243.86 11.25 o -5 5 0 1622.44 1732.42 88.71 o -4 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19.99 26.19 2.85 o -8 -4 1 595.92 526.59 38.41 o -7 -4 1 41.16 51.96 4.19 o -6 -4 1 330.73 273.71 44.17 o -5 -4 1 7728.14 7280.54 365.87 o -4 -4 1 1095.41 1163.50 59.74 o -3 -4 1 26.37 28.25 2.67 o -2 -4 1 18.59 20.91 5.55 o -1 -4 1 386.23 330.72 27.31 o 0 -4 1 1539.22 1542.22 112.23 o 1 -4 1 331.44 291.49 15.84 o 2 -4 1 2540.20 2553.10 105.37 o 3 -4 1 21.17 24.01 2.13 o 4 -4 1 63.82 76.98 4.12 o 5 -4 1 5.73 7.95 1.46 o 6 -4 1 82.45 65.53 7.40 o 7 -4 1 336.76 360.81 19.92 o 8 -4 1 105.58 98.58 8.53 o -8 -3 1 1291.57 1201.05 78.31 o -7 -3 1 0.08 0.66 0.98 o -6 -3 1 17.77 15.92 2.77 o -5 -3 1 738.01 800.58 29.28 o -4 -3 1 1144.81 1126.30 54.48 o -3 -3 1 783.76 840.24 60.60 o -2 -3 1 0.06 1.00 1.53 o -1 -3 1 7343.42 7699.06 387.59 o 0 -3 1 90.14 107.74 5.88 o 1 -3 1 1425.12 1603.83 81.02 o 2 -3 1 2241.48 8402.00 615.78 o 3 -3 1 3.95 14.43 1.94 o 4 -3 1 21.47 22.89 1.74 o 5 -3 1 683.02 756.69 27.89 o 6 -3 1 2002.32 2013.00 108.10 o 7 -3 1 641.42 663.10 28.66 o 8 -3 1 656.17 660.67 35.21 o 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1 1643.39 1765.19 63.32 o -2 4 1 69.83 62.55 2.93 o -1 4 1 808.04 832.55 93.67 o 0 4 1 2407.13 2621.86 188.62 o 1 4 1 2422.97 3002.08 216.35 o 2 4 1 257.68 248.79 22.62 o 3 4 1 1996.61 1859.98 124.26 o 4 4 1 4428.18 4220.66 204.83 o 5 4 1 691.02 766.18 32.52 o 6 4 1 6.63 6.46 1.30 o 7 4 1 183.95 191.77 9.26 o 8 4 1 14.85 17.93 2.01 o -7 5 1 588.36 568.22 29.57 o -6 5 1 546.91 636.64 27.26 o -5 5 1 388.65 452.39 24.59 o -4 5 1 872.32 961.59 40.90 o -3 5 1 764.71 864.93 32.00 o -2 5 1 101.99 126.54 5.11 o -1 5 1 317.77 345.11 18.38 o 0 5 1 348.84 407.32 22.63 o 1 5 1 1235.57 1326.98 68.64 o 2 5 1 12.40 15.88 2.12 o 3 5 1 1648.94 1638.72 83.88 o 4 5 1 285.43 299.09 11.07 o 5 5 1 373.52 404.46 18.11 o 6 5 1 991.95 1037.51 38.29 o 7 5 1 6.22 7.16 1.38 o 8 5 1 670.82 595.72 44.38 o -6 6 1 11.89 11.48 1.55 o -5 6 1 143.59 172.90 8.46 o -4 6 1 1.53 1.98 1.18 o -3 6 1 18.49 21.06 3.86 o -2 6 1 409.57 478.93 21.29 o -1 6 1 692.09 746.17 45.66 o 0 6 1 1223.38 1385.96 72.11 o 1 6 1 167.41 153.42 9.31 o 2 6 1 1022.80 1014.91 43.44 o 3 6 1 416.54 444.34 24.58 o 4 6 1 1048.99 1193.94 64.88 o 5 6 1 1453.01 1104.39 81.08 o 6 6 1 304.32 320.41 43.53 o 7 6 1 659.35 721.03 37.87 o -5 7 1 9.52 11.45 1.94 o -4 7 1 941.68 1091.43 47.26 o -3 7 1 812.15 912.26 39.32 o -2 7 1 804.01 535.55 41.39 o -1 7 1 1173.57 805.95 43.73 o 0 7 1 167.04 111.46 10.84 o 1 7 1 747.36 724.70 54.41 o 2 7 1 24.82 16.85 4.88 o 3 7 1 285.62 292.50 25.39 o 4 7 1 35.14 31.65 7.63 o 5 7 1 20.58 26.96 3.69 o 6 7 1 178.60 184.08 33.50 o -4 8 1 5.43 5.12 1.71 o -3 8 1 223.57 237.05 14.40 o -2 8 1 0.55 -0.79 1.87 o -1 8 1 122.89 110.36 8.72 o 0 8 1 20.52 16.32 3.47 o 1 8 1 191.91 160.03 22.40 o 2 8 1 485.41 479.19 21.80 o 3 8 1 491.62 503.34 23.65 o 4 8 1 421.28 465.97 21.81 o 5 8 1 27.92 39.07 5.12 o -2 9 1 28.89 30.70 3.62 o -1 9 1 5.75 3.56 1.83 o 0 9 1 283.35 293.28 19.94 o 1 9 1 57.46 69.63 5.98 o 2 9 1 136.82 154.43 8.61 o 3 9 1 74.97 80.81 10.10 o -2 -9 2 949.91 982.47 50.84 o -1 -9 2 223.50 225.75 13.12 o 0 -9 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