#------------------------------------------------------------------------------ #$Date: 2016-12-10 04:32:08 +0200 (Sat, 10 Dec 2016) $ #$Revision: 189044 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/47/1544773.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_1544773 _cell_angle_alpha 90.000 _cell_angle_beta 92.044 _cell_angle_gamma 90.000 _cell_length_a 11.8560 _cell_length_b 11.8836 _cell_length_c 6.8348 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file su4097Isup2.hkl _cod_data_source_block I _shelx_title ' OMEPBR in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.63 _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 2 0 0 652.11 643.22 4.84 o 3 0 0 1640.51 1579.91 11.66 o 4 0 0 27.29 22.53 0.51 o 5 0 0 297.14 319.54 3.44 o 6 0 0 1000.99 1029.68 9.84 o 7 0 0 0.00 1.50 0.41 o 8 0 0 105.56 110.07 2.16 o 9 0 0 0.01 0.22 0.51 o 10 0 0 21.93 24.52 1.04 o 11 0 0 29.17 29.00 1.47 o 12 0 0 0.00 0.42 0.84 o 13 0 0 4.47 7.50 1.16 o 14 0 0 14.09 14.35 1.62 o 1 1 0 3963.20 3596.30 79.45 o 2 1 0 25.70 32.31 0.34 o 3 1 0 1955.76 1949.95 10.14 o 4 1 0 668.44 674.44 4.30 o 5 1 0 125.99 130.58 1.30 o 6 1 0 367.56 402.63 3.26 o 7 1 0 1.22 0.15 0.23 o 8 1 0 18.87 20.25 0.68 o 9 1 0 21.57 26.06 0.84 o 10 1 0 149.94 141.74 1.69 o 11 1 0 39.24 36.70 1.12 o 12 1 0 13.28 14.55 1.06 o 13 1 0 7.08 8.22 0.96 o 14 1 0 14.43 16.52 1.59 o 0 2 0 2711.37 2562.83 17.72 o 1 2 0 262.27 239.00 1.29 o 2 2 0 387.82 385.13 2.24 o 3 2 0 458.23 454.62 2.91 o 4 2 0 252.85 255.21 2.08 o 5 2 0 190.74 211.24 1.74 o 6 2 0 1183.54 1219.63 11.96 o 7 2 0 177.09 191.66 1.90 o 8 2 0 194.79 190.91 1.99 o 9 2 0 283.29 266.32 2.64 o 10 2 0 95.94 100.40 1.69 o 11 2 0 145.53 138.41 2.12 o 12 2 0 16.87 16.61 1.00 o 13 2 0 0.66 -0.44 0.69 o 14 2 0 1.47 1.01 0.90 o 1 3 0 1420.28 1410.23 6.56 o 2 3 0 608.66 570.47 4.36 o 3 3 0 0.29 -0.05 0.08 o 4 3 0 172.21 172.88 1.28 o 5 3 0 101.37 94.39 1.02 o 6 3 0 230.82 252.23 2.43 o 7 3 0 66.98 68.87 1.01 o 8 3 0 55.19 52.01 1.23 o 9 3 0 171.22 169.18 1.94 o 10 3 0 381.43 372.40 3.85 o 11 3 0 4.40 3.66 0.58 o 12 3 0 15.53 11.76 0.96 o 13 3 0 0.00 -0.43 0.74 o 14 3 0 11.54 12.56 1.35 o 0 4 0 3005.54 2957.05 20.19 o 1 4 0 1114.73 1030.04 6.17 o 2 4 0 10.38 13.75 0.23 o 3 4 0 112.13 109.32 0.75 o 4 4 0 2309.20 2460.52 14.06 o 5 4 0 394.97 385.69 2.99 o 6 4 0 42.75 38.11 0.60 o 7 4 0 15.22 12.36 0.48 o 8 4 0 43.39 43.61 0.96 o 9 4 0 151.81 136.78 2.28 o 10 4 0 54.12 49.95 1.17 o 11 4 0 71.92 62.52 1.81 o 12 4 0 0.40 0.41 0.62 o 13 4 0 8.65 11.43 1.09 o 14 4 0 0.35 0.95 1.03 o 1 5 0 1851.81 1959.17 10.69 o 2 5 0 118.22 131.60 1.05 o 3 5 0 182.43 197.72 1.32 o 4 5 0 34.91 35.29 0.40 o 5 5 0 30.98 31.98 0.48 o 6 5 0 24.47 29.54 0.49 o 7 5 0 152.14 151.99 1.67 o 8 5 0 47.26 47.34 1.13 o 9 5 0 50.70 46.76 1.07 o 10 5 0 0.20 -0.70 0.47 o 11 5 0 21.42 21.43 1.09 o 12 5 0 7.25 6.70 0.85 o 13 5 0 9.47 10.28 0.94 o 0 6 0 220.14 275.55 2.45 o 1 6 0 790.21 788.23 4.18 o 2 6 0 461.94 494.26 3.28 o 3 6 0 24.09 24.33 0.52 o 4 6 0 185.58 184.60 1.41 o 5 6 0 3.03 5.81 0.21 o 6 6 0 102.64 91.87 0.97 o 7 6 0 582.87 586.66 4.29 o 8 6 0 32.91 31.02 1.02 o 9 6 0 1.90 1.14 0.47 o 10 6 0 5.59 6.51 0.72 o 11 6 0 6.59 8.66 0.78 o 12 6 0 0.83 1.74 0.75 o 13 6 0 61.23 83.99 4.85 o 1 7 0 35.81 34.08 0.49 o 2 7 0 68.13 69.91 0.83 o 3 7 0 102.71 97.79 0.89 o 4 7 0 111.84 127.88 1.29 o 5 7 0 126.10 130.09 1.08 o 6 7 0 209.24 201.10 2.24 o 7 7 0 4.45 3.25 0.49 o 8 7 0 127.54 119.16 1.89 o 9 7 0 83.87 79.10 1.54 o 10 7 0 33.15 32.67 1.12 o 11 7 0 5.37 4.54 0.98 o 12 7 0 2.66 2.67 1.00 o 0 8 0 459.09 488.19 4.17 o 1 8 0 56.79 64.80 0.73 o 2 8 0 75.18 65.48 0.76 o 3 8 0 41.63 36.42 0.50 o 4 8 0 87.93 88.81 1.04 o 5 8 0 27.88 27.52 0.59 o 6 8 0 158.01 152.54 3.34 o 7 8 0 270.95 267.30 3.98 o 8 8 0 22.00 16.31 1.24 o 9 8 0 3.42 2.52 0.78 o 10 8 0 2.21 1.25 0.80 o 11 8 0 0.88 0.94 0.84 o 12 8 0 11.94 21.50 1.70 o 1 9 0 2.70 2.46 0.29 o 2 9 0 547.19 539.74 4.37 o 3 9 0 567.52 556.16 4.52 o 4 9 0 11.67 10.54 0.60 o 5 9 0 27.05 25.16 0.72 o 6 9 0 1.18 1.87 0.59 o 7 9 0 6.59 7.27 0.92 o 8 9 0 5.72 5.13 0.86 o 9 9 0 3.14 4.21 0.90 o 10 9 0 3.75 2.49 0.85 o 11 9 0 7.62 11.66 1.29 o 0 10 0 79.16 74.33 1.77 o 1 10 0 0.00 -0.55 0.37 o 2 10 0 472.23 485.66 4.08 o 3 10 0 2.18 0.95 0.58 o 4 10 0 60.28 55.06 1.15 o 5 10 0 29.69 25.92 0.84 o 6 10 0 38.42 36.24 1.56 o 7 10 0 19.22 23.06 1.48 o 8 10 0 2.32 0.23 1.24 o 9 10 0 2.38 1.27 0.88 o 10 10 0 1.40 0.86 1.27 o 1 11 0 14.58 13.64 0.77 o 2 11 0 18.72 13.99 0.75 o 3 11 0 43.37 40.95 1.07 o 4 11 0 39.07 34.27 1.11 o 5 11 0 8.03 6.32 0.77 o 6 11 0 40.47 35.79 1.51 o 7 11 0 5.78 6.03 0.90 o 8 11 0 23.61 22.41 1.51 o 9 11 0 25.56 26.85 2.12 o 0 12 0 0.81 -0.19 0.58 o 1 12 0 3.14 2.60 0.54 o 2 12 0 31.31 25.72 1.00 o 3 12 0 25.35 22.40 0.95 o 4 12 0 43.62 40.71 1.77 o 5 12 0 0.00 -0.36 0.77 o 6 12 0 1.39 1.03 0.87 o 7 12 0 0.05 -1.23 0.82 o 8 12 0 17.68 21.48 2.23 o 1 13 0 0.07 0.13 0.55 o 2 13 0 0.20 0.77 0.48 o 3 13 0 1.64 0.81 0.60 o 4 13 0 6.30 9.40 1.18 o 5 13 0 1.69 3.84 1.01 o 6 13 0 1.06 0.59 0.76 o 0 14 0 0.65 2.09 0.93 o 1 14 0 23.18 31.83 1.30 o 2 14 0 5.09 8.75 1.08 o 3 14 0 15.58 15.92 1.78 o 4 14 0 0.62 -0.94 1.05 o -14 1 1 14.29 16.90 1.47 o -13 1 1 2.57 3.05 0.76 o -12 1 1 0.25 0.06 0.61 o -11 1 1 205.00 203.69 2.59 o -10 1 1 96.12 94.37 1.44 o -9 1 1 9.40 9.26 0.49 o -8 1 1 78.60 70.76 0.94 o -7 1 1 6.75 5.86 0.32 o -6 1 1 228.74 243.41 1.91 o -5 1 1 167.85 169.94 1.61 o -4 1 1 1999.83 1964.41 10.70 o -3 1 1 65.20 53.64 0.41 o -2 1 1 3278.26 3234.58 14.12 o -1 1 1 686.48 693.31 3.19 o 0 1 1 2607.12 2564.74 11.51 o 1 1 1 461.78 490.56 2.69 o 2 1 1 1451.58 1374.08 6.67 o 3 1 1 3913.70 3824.51 21.71 o 4 1 1 921.08 930.41 6.68 o 5 1 1 441.93 472.40 4.02 o 6 1 1 430.52 434.51 3.55 o 7 1 1 6.07 8.19 0.50 o 8 1 1 12.64 11.69 0.63 o 9 1 1 231.62 214.11 2.54 o 10 1 1 45.61 44.85 1.18 o 11 1 1 25.85 24.09 1.72 o 12 1 1 0.22 -0.65 0.70 o 13 1 1 2.41 2.49 0.79 o 14 1 1 16.45 16.60 1.31 o -14 2 1 9.82 10.51 1.31 o -13 2 1 1.86 1.67 0.87 o -12 2 1 2.04 0.56 0.60 o -11 2 1 2.62 3.96 0.58 o -10 2 1 69.75 62.22 1.85 o -9 2 1 182.34 171.97 1.80 o -8 2 1 137.83 135.36 1.37 o -7 2 1 9.63 10.87 0.40 o -6 2 1 9.83 6.60 0.32 o -5 2 1 182.83 201.80 1.58 o -4 2 1 365.70 372.56 2.52 o -3 2 1 13.21 9.55 0.16 o -2 2 1 595.82 632.30 3.06 o -1 2 1 63.59 57.84 0.39 o 0 2 1 146.58 161.48 0.91 o 1 2 1 913.90 929.62 4.73 o 2 2 1 6545.89 6371.01 32.20 o 3 2 1 64.90 59.08 0.70 o 4 2 1 60.30 54.43 0.78 o 5 2 1 0.99 0.56 0.22 o 6 2 1 27.40 21.63 0.72 o 7 2 1 405.62 409.61 3.48 o 8 2 1 0.28 1.02 0.36 o 9 2 1 38.92 41.21 1.03 o 10 2 1 285.96 287.49 3.57 o 11 2 1 94.36 78.89 1.75 o 12 2 1 8.54 9.20 0.83 o 13 2 1 1.00 1.10 1.17 o 14 2 1 1.37 4.48 1.06 o -14 3 1 3.85 6.53 2.08 o -13 3 1 1.88 0.68 0.90 o -12 3 1 43.39 41.01 1.39 o -11 3 1 21.92 17.81 0.90 o -10 3 1 359.60 379.92 3.85 o -9 3 1 140.74 130.94 1.83 o -8 3 1 38.76 38.00 0.72 o -7 3 1 216.72 227.49 1.97 o -6 3 1 7.86 6.60 0.24 o -5 3 1 370.77 407.28 2.60 o -4 3 1 436.41 432.28 2.68 o -3 3 1 406.22 388.52 2.50 o -2 3 1 797.90 781.66 5.59 o -1 3 1 547.23 562.24 2.84 o 0 3 1 2062.47 2004.60 9.29 o 1 3 1 200.14 187.33 1.16 o 2 3 1 2.41 2.30 0.18 o 3 3 1 1606.73 1673.49 10.15 o 4 3 1 493.64 523.56 3.71 o 5 3 1 383.36 400.69 4.98 o 6 3 1 16.57 21.27 0.51 o 7 3 1 345.97 349.75 2.83 o 8 3 1 182.58 171.23 2.08 o 9 3 1 304.76 306.43 3.22 o 10 3 1 6.85 9.87 1.30 o 11 3 1 20.18 22.64 1.59 o 12 3 1 10.08 8.72 0.82 o 13 3 1 2.36 2.90 0.93 o 14 3 1 0.70 -0.13 0.93 o -14 4 1 6.25 10.28 1.28 o -13 4 1 2.80 3.30 0.87 o -12 4 1 1.74 2.54 0.66 o -11 4 1 36.69 33.00 1.61 o -10 4 1 25.00 29.02 1.12 o -9 4 1 90.22 88.37 1.77 o -8 4 1 29.37 27.30 0.75 o -7 4 1 35.90 38.51 0.53 o -6 4 1 66.13 78.62 0.84 o -5 4 1 5.75 5.58 0.23 o -4 4 1 686.08 687.12 5.43 o -3 4 1 231.46 265.61 2.81 o 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8 1 2.09 2.22 0.68 o 11 8 1 0.75 0.98 1.17 o 12 8 1 0.58 0.88 0.87 o -11 9 1 0.93 -0.39 0.85 o -10 9 1 0.00 -0.25 1.14 o -9 9 1 21.42 18.61 1.32 o -8 9 1 85.86 81.94 2.00 o -7 9 1 28.65 31.35 1.39 o -6 9 1 0.13 -0.25 0.56 o -5 9 1 34.56 33.33 1.25 o -4 9 1 224.49 212.07 2.90 o -3 9 1 157.59 160.36 1.77 o -2 9 1 4.06 4.44 0.36 o -1 9 1 7.01 7.26 0.59 o 0 9 1 31.51 34.60 0.66 o 1 9 1 197.66 191.41 1.84 o 2 9 1 212.39 200.81 2.05 o 3 9 1 2.42 2.20 0.51 o 4 9 1 39.82 35.41 1.18 o 5 9 1 66.68 66.17 1.40 o 6 9 1 3.12 2.46 1.49 o 7 9 1 179.34 169.32 2.52 o 8 9 1 20.59 18.01 1.85 o 9 9 1 2.10 1.36 0.75 o 10 9 1 25.06 34.31 1.86 o 11 9 1 1.41 0.18 0.85 o -10 10 1 4.10 4.93 0.93 o -9 10 1 0.76 2.21 0.72 o -8 10 1 5.81 6.44 1.02 o -7 10 1 0.70 -0.72 0.48 o -6 10 1 6.90 6.50 0.83 o -5 10 1 27.63 29.05 1.25 o -4 10 1 98.24 90.86 1.69 o -3 10 1 16.15 17.17 0.59 o -2 10 1 630.91 596.80 4.85 o -1 10 1 2.42 2.20 0.48 o 0 10 1 3.69 2.84 0.48 o 1 10 1 193.15 181.82 2.36 o 2 10 1 141.51 135.88 2.01 o 3 10 1 83.36 79.67 1.56 o 4 10 1 2.18 1.86 0.54 o 5 10 1 5.17 4.93 0.58 o 6 10 1 30.62 34.24 1.12 o 7 10 1 0.08 -0.47 0.71 o 8 10 1 8.25 9.95 1.30 o 9 10 1 1.19 1.86 0.77 o 10 10 1 0.65 2.03 0.89 o -9 11 1 7.18 9.63 1.13 o -8 11 1 0.10 0.08 0.89 o -7 11 1 4.93 4.65 0.88 o -6 11 1 7.82 6.64 0.89 o -5 11 1 16.71 19.13 1.15 o -4 11 1 3.10 4.39 0.66 o -3 11 1 22.22 20.46 0.77 o -2 11 1 4.65 3.88 0.53 o -1 11 1 13.86 14.91 0.79 o 0 11 1 14.18 15.28 0.84 o 1 11 1 76.57 75.18 2.01 o 2 11 1 57.77 58.48 1.34 o 3 11 1 11.78 12.44 0.89 o 4 11 1 0.02 -0.24 0.52 o 5 11 1 9.66 10.89 0.91 o 6 11 1 0.75 1.35 1.15 o 7 11 1 0.04 0.40 0.69 o 8 11 1 0.19 -0.17 0.95 o 9 11 1 9.37 7.23 1.15 o -8 12 1 0.14 0.86 1.08 o -7 12 1 1.20 0.46 0.95 o -6 12 1 0.68 0.50 0.87 o -5 12 1 23.30 22.62 1.64 o -4 12 1 0.03 0.30 0.84 o -3 12 1 38.48 32.28 0.97 o -2 12 1 3.78 5.93 0.64 o -1 12 1 0.20 0.22 0.48 o 0 12 1 8.09 8.25 0.79 o 1 12 1 13.85 20.70 0.96 o 2 12 1 10.14 10.07 0.76 o 3 12 1 0.00 -0.18 0.57 o 4 12 1 1.07 0.45 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