#------------------------------------------------------------------------------ #$Date: 2016-06-17 04:47:27 +0300 (Fri, 17 Jun 2016) $ #$Revision: 183627 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/34/1543462.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_1543462 _cell_angle_alpha 90.000 _cell_angle_beta 98.179 _cell_angle_gamma 90.000 _cell_length_a 12.4858 _cell_length_b 14.0212 _cell_length_c 9.8480 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8331 _cod_data_source_file hb4048Isup2.hkl _cod_data_source_block I _shelx_title ' p_a.res in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.12 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, 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 -3 1 -11 52.90 63.89 4.04 o -1 1 -11 321.69 319.59 6.49 o 1 1 -11 0.96 0.96 2.23 o 3 1 -11 20.02 20.64 2.59 o 5 1 -11 146.57 156.76 5.82 o 7 1 -11 87.34 116.13 5.54 o -2 2 -11 106.44 83.21 4.32 o 0 2 -11 122.05 113.73 4.47 o 2 2 -11 199.16 162.42 4.89 o 4 2 -11 64.97 56.99 2.87 o 6 2 -11 131.98 112.61 5.58 o -1 3 -11 19.52 25.25 3.29 o 1 3 -11 18.44 14.24 4.24 o 3 3 -11 34.62 33.31 4.72 o 5 3 -11 101.68 105.60 3.98 o -2 4 -11 97.45 76.71 12.41 o 0 4 -11 296.78 271.72 15.92 o 2 4 -11 108.79 101.74 6.95 o 4 4 -11 92.29 96.97 7.85 o 6 4 -11 26.53 24.23 2.77 o -1 5 -11 43.54 45.45 4.11 o 1 5 -11 13.23 16.05 2.78 o 3 5 -11 29.80 34.31 3.11 o 5 5 -11 86.54 98.44 5.78 o 2 6 -11 43.07 43.24 4.08 o -6 0 -10 197.75 229.38 14.54 o -4 0 -10 360.92 399.24 13.16 o -2 0 -10 40.50 43.80 3.93 o 0 0 -10 64.73 75.75 4.72 o 2 0 -10 71.91 83.22 4.90 o 4 0 -10 163.03 172.17 6.15 o 6 0 -10 160.40 198.93 7.26 o 8 0 -10 74.67 85.72 6.47 o -5 1 -10 113.97 114.12 5.82 o -3 1 -10 149.02 137.24 5.03 o -1 1 -10 39.41 36.10 2.43 o 1 1 -10 71.50 75.90 3.41 o 3 1 -10 344.28 323.77 5.72 o 5 1 -10 79.20 71.78 3.32 o 7 1 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o -6 4 -9 110.66 110.60 5.42 o -4 4 -9 168.41 202.97 4.84 o -2 4 -9 1354.83 1343.87 12.02 o 0 4 -9 362.30 348.98 6.33 o 2 4 -9 69.61 102.39 3.66 o 4 4 -9 83.84 98.57 3.86 o 6 4 -9 13.54 15.26 1.66 o 8 4 -9 37.00 34.43 2.70 o 10 4 -9 16.21 7.67 4.87 o -5 5 -9 70.67 78.11 4.47 o -3 5 -9 146.22 145.11 3.71 o -1 5 -9 360.98 355.17 7.03 o 1 5 -9 301.27 305.16 7.85 o 3 5 -9 296.79 282.62 6.07 o 5 5 -9 519.09 530.76 8.85 o 7 5 -9 221.54 223.11 4.69 o 9 5 -9 78.94 76.56 4.11 o -6 6 -9 165.97 187.92 7.96 o -4 6 -9 134.84 135.68 4.96 o -2 6 -9 12.73 15.86 2.78 o 0 6 -9 328.69 319.96 6.98 o 2 6 -9 173.15 156.69 5.98 o 4 6 -9 150.91 160.17 5.32 o 6 6 -9 111.95 127.82 4.74 o 8 6 -9 10.69 13.08 2.49 o -5 7 -9 32.14 33.15 3.18 o -3 7 -9 45.15 41.61 3.76 o -1 7 -9 33.89 29.31 3.53 o 1 7 -9 47.23 48.67 3.45 o 3 7 -9 58.70 71.56 4.93 o 5 7 -9 95.66 104.41 6.61 o 7 7 -9 69.41 70.29 3.65 o 9 7 -9 8.69 5.64 7.14 o -4 8 -9 385.84 399.23 14.71 o -2 8 -9 319.03 297.11 7.84 o 0 8 -9 376.49 343.13 8.01 o 2 8 -9 101.48 91.74 4.86 o 4 8 -9 303.93 285.20 7.88 o 6 8 -9 2.73 0.38 3.53 o 8 8 -9 69.08 55.27 3.46 o -3 9 -9 56.19 54.79 4.91 o -1 9 -9 156.94 169.75 6.89 o 1 9 -9 10.94 10.02 3.26 o 3 9 -9 19.58 22.69 3.56 o 5 9 -9 111.88 105.31 6.30 o 7 9 -9 91.28 98.42 5.01 o -2 10 -9 7.61 9.42 4.20 o 0 10 -9 175.63 188.96 11.71 o 2 10 -9 10.08 8.65 3.68 o 4 10 -9 261.09 290.59 7.67 o -8 0 -8 415.54 400.01 8.96 o -6 0 -8 170.47 214.38 8.96 o -4 0 -8 1859.01 1760.19 78.19 o -2 0 -8 1056.67 1099.14 19.20 o 0 0 -8 212.97 250.20 5.87 o 2 0 -8 28.37 37.79 2.71 o 4 0 -8 714.01 688.29 16.03 o 6 0 -8 330.76 327.55 8.92 o 8 0 -8 1576.85 1544.82 23.74 o 10 0 -8 115.34 153.86 6.35 o 12 0 -8 376.85 376.39 11.09 o -9 1 -8 51.19 52.49 3.33 o -7 1 -8 60.44 58.33 2.46 o -5 1 -8 569.25 574.20 8.89 o -3 1 -8 514.24 528.93 6.34 o -1 1 -8 601.18 620.04 7.43 o 1 1 -8 2004.68 1971.31 20.09 o 3 1 -8 439.88 409.16 5.96 o 5 1 -8 203.79 179.89 3.15 o 7 1 -8 18.75 16.77 1.55 o 9 1 -8 163.45 174.80 3.96 o 11 1 -8 9.18 6.89 1.98 o 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283.05 5.93 o 1 5 -8 65.61 63.68 3.28 o 3 5 -8 96.00 105.12 4.63 o 5 5 -8 117.91 139.72 2.78 o 7 5 -8 31.28 40.39 2.69 o 9 5 -8 9.11 7.54 2.64 o 11 5 -8 11.57 10.34 4.64 o -8 6 -8 205.24 199.30 7.57 o -6 6 -8 214.04 227.16 5.96 o -4 6 -8 472.24 429.81 7.50 o -2 6 -8 60.06 66.01 3.95 o 0 6 -8 221.98 226.27 6.30 o 2 6 -8 337.63 369.89 7.07 o 4 6 -8 606.59 626.74 13.07 o 6 6 -8 1117.97 1138.34 11.66 o 8 6 -8 235.61 226.73 5.83 o 10 6 -8 24.07 31.46 3.56 o -7 7 -8 122.16 130.49 6.02 o -5 7 -8 467.94 533.92 8.44 o -3 7 -8 754.58 822.12 13.23 o -1 7 -8 295.20 294.87 6.71 o 1 7 -8 400.14 410.72 7.70 o 3 7 -8 524.66 530.61 8.97 o 5 7 -8 606.27 567.23 8.32 o 7 7 -8 126.98 120.08 3.48 o 9 7 -8 29.87 23.15 3.62 o -6 8 -8 28.77 29.47 3.92 o -4 8 -8 61.82 78.34 4.15 o -2 8 -8 72.97 65.17 4.05 o 0 8 -8 113.31 100.52 4.83 o 2 8 -8 83.33 75.32 3.59 o 4 8 -8 38.95 44.32 2.97 o 6 8 -8 20.52 17.77 2.41 o 8 8 -8 17.99 25.24 2.44 o -5 9 -8 192.98 190.09 7.88 o -3 9 -8 499.81 478.89 10.51 o -1 9 -8 37.05 39.73 3.47 o 1 9 -8 502.63 507.64 10.98 o 3 9 -8 20.67 25.99 3.20 o 5 9 -8 244.50 249.77 6.09 o 7 9 -8 21.95 22.64 2.17 o -4 10 -8 31.51 26.93 4.77 o -2 10 -8 21.99 15.18 3.46 o 0 10 -8 9.30 11.09 2.59 o 2 10 -8 199.82 181.05 5.70 o 4 10 -8 55.69 55.63 3.75 o 6 10 -8 183.59 202.71 6.22 o -3 11 -8 6.16 11.37 4.06 o -1 11 -8 27.03 24.85 4.61 o 1 11 -8 135.37 139.86 5.54 o 3 11 -8 175.73 189.08 7.19 o 5 11 -8 90.53 120.78 5.74 o 0 12 -8 64.45 69.29 6.77 o 2 12 -8 14.23 9.45 3.69 o 4 12 -8 13.94 13.26 3.75 o -9 1 -7 108.25 110.04 4.19 o -7 1 -7 406.67 386.90 5.85 o -5 1 -7 201.41 212.29 3.37 o -3 1 -7 762.13 717.47 14.19 o -1 1 -7 1245.11 1336.89 12.90 o 1 1 -7 1158.54 1179.71 12.52 o 3 1 -7 162.69 149.45 2.47 o 5 1 -7 540.18 600.07 6.86 o 7 1 -7 108.39 112.67 2.30 o 9 1 -7 2518.45 2453.41 23.22 o 11 1 -7 90.81 95.97 3.65 o 13 1 -7 68.43 64.67 6.56 o -10 2 -7 204.73 231.16 6.43 o -8 2 -7 293.70 287.94 5.36 o -6 2 -7 155.37 190.94 4.92 o -4 2 -7 1786.14 1672.76 19.02 o -2 2 -7 6246.54 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16.14 o 1 5 -7 668.75 654.82 9.33 o 3 5 -7 2160.66 2248.36 25.10 o 5 5 -7 1380.24 1463.41 13.63 o 7 5 -7 647.52 658.43 7.99 o 9 5 -7 431.78 407.29 6.49 o 11 5 -7 244.95 266.78 5.90 o -8 6 -7 87.75 103.41 4.88 o -6 6 -7 442.68 451.50 8.01 o -4 6 -7 232.27 241.27 4.85 o -2 6 -7 453.47 453.99 9.58 o 0 6 -7 803.06 737.46 10.48 o 2 6 -7 385.35 371.47 5.94 o 4 6 -7 203.87 227.30 4.73 o 6 6 -7 28.09 52.77 2.33 o 8 6 -7 114.00 116.09 3.48 o 10 6 -7 8.02 5.99 1.85 o -7 7 -7 78.15 84.89 4.22 o -5 7 -7 189.33 200.87 5.66 o -3 7 -7 66.33 81.01 3.35 o -1 7 -7 204.04 206.04 5.33 o 1 7 -7 373.10 401.52 6.49 o 3 7 -7 459.08 514.14 7.47 o 5 7 -7 386.39 440.73 5.92 o 7 7 -7 25.03 23.16 1.95 o 9 7 -7 107.99 118.87 3.76 o 11 7 -7 4.16 11.33 2.74 o -8 8 -7 152.42 149.26 6.25 o -6 8 -7 436.26 410.87 7.36 o -4 8 -7 576.92 575.88 8.47 o -2 8 -7 499.52 499.54 8.96 o 0 8 -7 600.37 606.75 8.74 o 2 8 -7 1200.10 1289.55 14.98 o 4 8 -7 167.46 162.35 4.60 o 6 8 -7 446.58 411.66 5.87 o 8 8 -7 39.65 34.75 2.33 o 10 8 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0 -6 725.50 702.37 11.56 o -4 0 -6 764.27 681.76 11.60 o -2 0 -6 1748.42 1594.88 20.95 o 0 0 -6 65.39 97.06 3.15 o 2 0 -6 3033.00 3077.49 39.85 o 4 0 -6 4221.88 4184.85 73.38 o 6 0 -6 8810.54 8776.12 126.06 o 8 0 -6 55.32 71.47 3.48 o 10 0 -6 565.54 458.03 10.89 o 12 0 -6 70.72 69.16 3.44 o -11 1 -6 160.91 159.04 8.04 o -9 1 -6 25.39 21.52 2.76 o -7 1 -6 626.28 645.32 9.24 o -5 1 -6 1224.07 1227.66 12.30 o -3 1 -6 356.29 339.57 5.46 o -1 1 -6 670.49 654.94 6.92 o 1 1 -6 739.24 816.32 7.69 o 3 1 -6 281.72 281.09 3.49 o 5 1 -6 979.75 982.33 10.84 o 7 1 -6 706.83 701.81 8.18 o 9 1 -6 14.34 15.90 1.63 o 11 1 -6 9.57 11.08 1.23 o 13 1 -6 26.55 28.33 3.07 o -10 2 -6 11.75 7.65 3.36 o -8 2 -6 280.43 285.49 6.51 o -6 2 -6 141.46 133.56 3.04 o -4 2 -6 374.60 333.48 5.50 o -2 2 -6 586.01 574.75 6.96 o 0 2 -6 142.30 161.33 2.34 o 2 2 -6 42.69 23.79 1.06 o 4 2 -6 526.30 571.39 6.46 o 6 2 -6 892.39 985.47 22.67 o 8 2 -6 83.46 87.16 2.70 o 10 2 -6 53.02 51.59 2.53 o 12 2 -6 51.40 58.51 2.51 o -11 3 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