#------------------------------------------------------------------------------ #$Date: 2018-11-17 05:32:14 +0200 (Sat, 17 Nov 2018) $ #$Revision: 212029 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/82/2108293.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_2108293 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.7573 _cell_length_b 19.5874 _cell_length_c 5.7344 _exptl_crystal_F_000 420.00 _reflns_d_resolution_high 0.8114 _cod_data_source_file bm5106IIsup3.hkl _cod_data_source_block II _shelx_title ' ca-isa1-w2-1-1 in P21212 No18' _shelx_refln_list_code 4 _shelx_f_calc_maximum 75.31 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -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 4807.82 5195.23 347.01 o 4 0 0 3211.24 3581.12 239.51 o 6 0 0 24.88 25.59 2.60 o 8 0 0 340.49 382.21 25.68 o 1 1 0 1260.45 885.39 59.18 o 2 1 0 1200.53 987.86 54.26 o 3 1 0 467.26 461.53 23.56 o 4 1 0 1375.28 1419.60 67.04 o 5 1 0 1476.14 1530.12 109.15 o 6 1 0 304.71 321.42 21.62 o 7 1 0 121.37 117.11 5.63 o 8 1 0 5.42 7.77 0.48 o 0 2 0 1829.06 1652.59 292.75 o 1 2 0 2190.82 2259.48 148.51 o 2 2 0 299.74 300.10 20.09 o 3 2 0 658.16 636.08 30.08 o 4 2 0 528.92 450.35 30.21 o 5 2 0 76.90 78.47 3.78 o 6 2 0 404.82 405.29 27.22 o 7 2 0 40.58 43.51 2.16 o 8 2 0 147.99 165.89 9.39 o 1 3 0 1788.88 1990.36 93.91 o 2 3 0 4164.38 4153.83 277.75 o 3 3 0 950.88 916.40 43.35 o 5 3 0 1015.57 934.25 44.12 o 6 3 0 18.39 20.26 1.48 o 7 3 0 103.03 119.19 6.02 o 8 3 0 17.65 18.35 0.98 o 0 4 0 1769.28 2126.51 142.19 o 1 4 0 3488.35 3259.81 206.60 o 2 4 0 5465.83 6295.30 369.20 o 3 4 0 1535.23 1651.40 77.95 o 4 4 0 16.13 14.73 1.07 o 5 4 0 667.59 618.80 29.30 o 6 4 0 565.96 549.63 30.09 o 7 4 0 345.21 331.45 20.71 o 8 4 0 5.41 6.85 0.44 o 1 5 0 3316.14 2974.85 215.14 o 2 5 0 512.68 550.67 30.81 o 3 5 0 1088.82 1114.49 52.53 o 4 5 0 68.87 61.87 2.99 o 5 5 0 12.46 11.27 1.07 o 6 5 0 33.14 31.84 1.84 o 7 5 0 36.46 34.56 1.82 o 8 5 0 184.08 205.72 13.34 o 1 6 0 1159.86 1141.41 53.92 o 2 6 0 962.04 1000.01 47.23 o 3 6 0 221.27 211.21 10.02 o 4 6 0 3602.72 4157.36 196.01 o 5 6 0 771.78 795.81 37.60 o 6 6 0 2.53 4.27 0.42 o 7 6 0 4.48 6.56 0.42 o 8 6 0 367.26 390.71 34.89 o 1 7 0 0.76 2.00 0.17 o 2 7 0 2122.51 2411.07 113.76 o 3 7 0 621.20 652.23 30.90 o 4 7 0 218.26 200.75 9.56 o 5 7 0 234.03 233.90 11.31 o 6 7 0 111.09 103.27 4.96 o 7 7 0 77.91 70.12 3.40 o 0 8 0 827.92 765.14 92.54 o 1 8 0 1089.25 1369.14 83.48 o 2 8 0 25.03 29.53 1.55 o 4 8 0 539.59 572.57 27.14 o 5 8 0 1884.91 1861.03 124.32 o 6 8 0 73.22 65.79 3.85 o 7 8 0 81.07 80.96 3.92 o 1 9 0 3758.69 4188.63 272.02 o 2 9 0 686.07 747.67 35.28 o 3 9 0 530.42 582.04 27.52 o 4 9 0 143.09 145.81 7.33 o 5 9 0 636.99 633.93 29.91 o 6 9 0 0.41 0.79 0.15 o 7 9 0 152.26 148.90 7.13 o 0 10 0 1413.87 1573.06 131.49 o 1 10 0 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6.11 o 3 15 0 586.30 566.37 35.22 o 4 15 0 2.47 4.08 0.29 o 5 15 0 144.64 149.81 10.11 o 6 15 0 344.66 359.96 17.10 o 0 16 0 1185.25 1177.45 111.54 o 1 16 0 893.05 884.56 41.75 o 2 16 0 814.24 761.83 35.95 o 3 16 0 2.66 1.40 0.28 o 4 16 0 0.35 1.56 0.18 o 5 16 0 0.72 1.73 0.31 o 6 16 0 848.91 865.45 41.01 o 1 17 0 693.76 686.76 32.50 o 2 17 0 44.92 44.34 2.31 o 3 17 0 8.44 12.55 0.86 o 4 17 0 137.25 150.70 9.94 o 5 17 0 250.55 245.45 13.50 o 0 18 0 1212.37 1196.96 80.13 o 1 18 0 12.74 12.90 0.99 o 2 18 0 557.18 548.30 26.09 o 3 18 0 129.73 119.54 5.73 o 4 18 0 39.68 40.27 2.00 o 5 18 0 0.05 0.04 0.14 o 2 19 0 5.01 5.36 0.35 o 3 19 0 12.69 15.19 0.81 o 4 19 0 297.81 294.75 13.99 o 5 19 0 51.84 50.94 5.02 o 0 20 0 405.08 391.01 32.02 o 1 20 0 1402.69 1405.52 66.55 o 2 20 0 197.68 182.96 10.46 o 3 20 0 212.46 167.50 16.03 o 4 20 0 171.16 157.05 7.49 o 1 21 0 6.57 6.72 0.56 o 3 21 0 481.37 486.81 23.10 o 0 22 0 11.87 14.54 1.11 o 1 22 0 217.68 192.74 9.18 o 2 22 0 430.36 391.30 27.94 o 3 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46.60 o 1 2 1 1200.08 1152.64 54.31 o 2 2 1 150.17 128.66 6.11 o 3 2 1 1818.98 1760.04 89.12 o 4 2 1 281.61 276.21 13.12 o 5 2 1 370.44 346.43 16.42 o 6 2 1 88.51 82.57 5.65 o 7 2 1 414.39 451.21 25.92 o 8 2 1 63.07 68.29 4.71 o -8 3 1 202.66 208.40 9.95 o -7 3 1 219.36 199.03 9.49 o -6 3 1 328.36 341.43 18.78 o -5 3 1 54.06 52.42 2.55 o -4 3 1 413.87 365.76 17.31 o -3 3 1 371.97 344.87 16.35 o -2 3 1 203.32 161.33 7.65 o -1 3 1 307.97 326.00 15.43 o 0 3 1 1228.73 2333.26 155.94 o 1 3 1 313.11 319.57 15.13 o 2 3 1 217.38 171.54 8.15 o 3 3 1 366.96 374.47 17.75 o 4 3 1 424.80 391.30 18.56 o 5 3 1 54.21 53.62 2.91 o 6 3 1 301.58 291.30 15.96 o 7 3 1 215.82 202.05 9.64 o 8 3 1 216.96 225.01 10.68 o -8 4 1 76.80 91.11 4.41 o -7 4 1 264.70 253.42 17.08 o -6 4 1 315.91 298.97 14.18 o -5 4 1 90.45 83.31 4.01 o -4 4 1 1583.94 1508.72 71.31 o -3 4 1 2132.12 2284.64 107.95 o -2 4 1 1149.71 1233.24 67.19 o -1 4 1 4252.66 4300.22 251.87 o 0 4 1 116.25 137.15 8.23 o 1 4 1 4179.27 3954.99 466.95 o 2 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o -6 14 1 12.96 13.74 0.75 o -5 14 1 130.27 128.95 7.14 o -4 14 1 79.36 83.05 3.78 o -3 14 1 504.08 520.36 28.42 o -2 14 1 184.40 174.96 8.34 o -1 14 1 1138.62 1114.86 52.61 o 0 14 1 549.58 617.32 29.14 o 1 14 1 1149.38 1282.26 60.66 o 2 14 1 180.84 181.92 8.65 o 3 14 1 490.74 463.00 31.08 o 4 14 1 81.50 84.32 4.71 o 5 14 1 131.44 133.96 9.10 o 6 14 1 13.61 13.55 0.89 o -6 15 1 84.31 77.44 3.75 o -5 15 1 193.05 189.70 9.06 o -4 15 1 497.30 546.57 35.85 o -3 15 1 381.71 387.44 18.37 o -2 15 1 201.76 213.30 14.33 o -1 15 1 28.33 28.16 1.40 o 0 15 1 21.21 24.35 1.22 o 1 15 1 29.58 31.23 1.55 o 2 15 1 227.90 243.13 13.37 o 3 15 1 383.27 398.71 23.33 o 4 15 1 487.85 497.29 57.07 o 5 15 1 196.78 200.51 9.55 o 6 15 1 94.25 86.65 4.19 o -6 16 1 78.76 76.72 5.70 o -5 16 1 165.78 187.21 9.95 o -4 16 1 73.43 79.90 4.45 o -3 16 1 701.19 647.32 31.08 o -2 16 1 266.14 238.71 11.34 o -1 16 1 179.70 181.21 7.72 o 0 16 1 388.27 387.07 21.19 o 1 16 1 167.39 166.30 9.17 o 2 16 1 269.15 276.71 13.13 o 3 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