#------------------------------------------------------------------------------ #$Date: 2017-03-02 07:36:12 +0200 (Thu, 02 Mar 2017) $ #$Revision: 192749 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/20/2242034.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_2242034 _cell_angle_alpha 105.022 _cell_angle_beta 97.347 _cell_angle_gamma 104.866 _cell_length_a 8.5237 _cell_length_b 12.7145 _cell_length_c 13.0583 _exptl_crystal_F_000 651.88 _reflns_d_resolution_high 0.7488 _cod_data_source_file wm5366Isup2.hkl _cod_data_source_block I _shelx_title ' hacali5_0m_a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 261.22 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 3899.40 3667.44 33.15 o 3 0 0 1771.68 1700.50 11.88 o 4 0 0 3916.22 3913.95 26.95 o 5 0 0 0.55 0.31 0.55 o 6 0 0 1622.74 1734.26 12.90 o 7 0 0 243.13 260.49 3.45 o 8 0 0 346.99 354.26 4.39 o 9 0 0 22.10 14.61 1.57 o 10 0 0 206.04 202.85 6.32 o -10 1 0 354.83 357.21 6.76 o -9 1 0 181.82 167.61 4.17 o -8 1 0 6.30 3.11 1.31 o -7 1 0 341.47 369.86 3.75 o -6 1 0 1136.32 1121.98 8.17 o -5 1 0 444.49 462.57 3.90 o -4 1 0 2584.42 2513.27 23.22 o -3 1 0 3011.19 2753.24 24.00 o -2 1 0 1994.82 1907.65 19.64 o 1 1 0 12996.78 10749.60 190.59 o 2 1 0 1738.34 1687.35 11.07 o 3 1 0 217.74 228.00 2.29 o 4 1 0 7689.49 7540.76 50.88 o 5 1 0 321.37 308.46 3.32 o 6 1 0 1027.20 1049.28 8.85 o 7 1 0 973.01 1002.12 9.63 o 8 1 0 2.99 1.62 1.18 o 9 1 0 106.30 84.20 3.71 o 10 1 0 77.00 67.02 6.33 o -11 2 0 3.00 8.26 7.19 o -10 2 0 154.52 167.03 6.89 o -9 2 0 266.14 274.40 5.40 o -8 2 0 66.59 60.39 2.11 o -7 2 0 219.84 219.69 2.95 o -6 2 0 534.23 539.13 4.78 o -5 2 0 551.51 547.52 4.57 o -4 2 0 25.85 28.50 1.88 o -3 2 0 1971.36 1977.93 15.57 o -2 2 0 192.27 176.67 1.49 o -1 2 0 611.06 631.46 4.35 o 0 2 0 7854.02 7462.78 133.15 o 1 2 0 2400.58 2331.43 15.56 o 2 2 0 33.42 23.58 0.90 o 3 2 0 7082.18 6748.79 46.43 o 4 2 0 4048.86 4061.02 26.32 o 5 2 0 916.33 957.73 7.48 o 6 2 0 174.50 169.95 3.00 o 7 2 0 844.50 854.37 8.42 o 8 2 0 367.34 363.24 6.62 o 9 2 0 0.04 -2.04 2.35 o 10 2 0 60.64 42.67 9.50 o -11 3 0 44.19 39.57 11.92 o -10 3 0 22.37 17.87 2.86 o -9 3 0 323.08 323.57 5.64 o -8 3 0 336.67 330.92 5.25 o -7 3 0 13.28 12.11 1.43 o -6 3 0 706.85 731.88 7.58 o -5 3 0 3836.82 3882.47 41.20 o -4 3 0 1149.59 1204.88 9.44 o -3 3 0 2803.85 2621.76 21.08 o -2 3 0 1650.94 1824.74 11.79 o -1 3 0 157.71 174.65 1.58 o 0 3 0 112.98 114.05 1.63 o 1 3 0 3952.64 3839.74 25.58 o 2 3 0 1766.33 1648.64 11.26 o 3 3 0 15.84 12.78 0.77 o 4 3 0 1466.95 1459.81 11.14 o 5 3 0 1073.99 1068.20 8.76 o 6 3 0 20.43 12.37 1.20 o 7 3 0 75.02 63.52 2.39 o 8 3 0 415.33 444.98 6.98 o 9 3 0 61.81 52.52 3.67 o -11 4 0 53.88 38.14 12.87 o -10 4 0 6.09 3.43 2.65 o -9 4 0 260.55 279.87 5.41 o -8 4 0 832.57 855.77 9.48 o -7 4 0 16.31 8.93 1.07 o -6 4 0 240.46 230.66 3.23 o -5 4 0 1882.26 1891.58 16.15 o -4 4 0 976.91 984.88 7.01 o -3 4 0 256.87 240.01 2.34 o -2 4 0 1330.88 1213.55 8.18 o -1 4 0 6113.51 5358.53 47.61 o 0 4 0 5.97 6.14 0.52 o 1 4 0 4164.71 4068.00 26.65 o 2 4 0 4712.12 4698.43 31.29 o 3 4 0 2.54 0.17 0.79 o 4 4 0 497.05 524.55 4.89 o 5 4 0 655.35 701.11 6.17 o 6 4 0 222.00 201.12 3.98 o 7 4 0 4.06 -0.59 1.62 o 8 4 0 247.79 237.30 6.24 o 9 4 0 131.94 133.19 8.52 o -11 5 0 56.36 42.91 14.78 o -10 5 0 101.39 93.96 6.39 o -9 5 0 24.68 21.98 1.98 o -8 5 0 1132.69 1204.19 15.47 o -7 5 0 297.69 289.93 4.65 o -6 5 0 49.28 47.79 2.09 o -5 5 0 1063.15 998.09 8.20 o -4 5 0 3349.74 3464.68 22.93 o -3 5 0 46.00 38.92 0.90 o -2 5 0 3635.06 3467.90 23.03 o -1 5 0 11080.40 10098.07 104.68 o 0 5 0 7032.27 6875.80 52.62 o 1 5 0 1833.83 1907.73 13.02 o 2 5 0 5500.68 5498.69 36.62 o 3 5 0 1432.71 1478.28 11.67 o 4 5 0 10.10 14.45 1.23 o 5 5 0 1002.70 1039.94 9.82 o 6 5 0 650.40 671.12 6.92 o 7 5 0 15.94 10.44 1.74 o 8 5 0 215.44 218.15 8.29 o 9 5 0 57.35 40.89 4.72 o -11 6 0 82.66 85.33 16.21 o -10 6 0 108.62 79.11 4.94 o -9 6 0 77.58 79.88 4.10 o -8 6 0 131.08 113.13 6.16 o -7 6 0 444.99 450.02 7.56 o -6 6 0 7.95 10.40 0.90 o -5 6 0 1131.45 1109.17 7.71 o -4 6 0 3322.93 3356.01 23.19 o -3 6 0 442.73 431.81 3.49 o -2 6 0 1811.08 1869.58 12.52 o -1 6 0 9343.58 8916.53 57.96 o 0 6 0 1254.06 1266.67 9.07 o 1 6 0 4.10 2.23 0.79 o 2 6 0 1301.10 1407.58 10.68 o 3 6 0 3549.47 3716.30 25.75 o 4 6 0 2863.09 2925.73 20.94 o 5 6 0 1767.89 1845.59 15.98 o 6 6 0 690.75 711.13 7.18 o 7 6 0 47.60 39.76 2.70 o 8 6 0 88.94 70.12 4.99 o -11 7 0 76.02 73.42 14.30 o -10 7 0 46.00 42.24 4.49 o -9 7 0 71.79 64.45 3.36 o -8 7 0 59.53 60.21 2.73 o -7 7 0 870.92 911.71 10.32 o -6 7 0 401.06 423.98 3.87 o -5 7 0 711.81 732.23 5.69 o -4 7 0 1360.16 1381.40 10.38 o -3 7 0 1293.63 1303.46 9.51 o -2 7 0 2.28 -0.66 0.66 o -1 7 0 2541.91 2522.91 17.44 o 0 7 0 4359.83 4522.55 29.47 o 1 7 0 121.15 131.60 2.19 o 2 7 0 1255.26 1292.00 9.87 o 3 7 0 5373.38 5387.33 35.44 o 4 7 0 330.32 349.83 4.68 o 5 7 0 282.77 271.95 4.20 o 6 7 0 219.81 225.10 4.88 o 7 7 0 89.36 84.40 4.17 o 8 7 0 10.40 10.45 5.23 o -11 8 0 2.61 4.29 11.92 o -10 8 0 215.68 201.67 10.45 o -9 8 0 83.59 80.79 3.99 o -8 8 0 0.04 -1.65 1.65 o -7 8 0 550.15 556.47 5.66 o -6 8 0 1009.88 1005.08 7.84 o -5 8 0 139.44 121.78 2.18 o -4 8 0 1213.53 1288.65 9.65 o -3 8 0 1518.19 1496.78 11.12 o -2 8 0 360.81 324.92 3.63 o -1 8 0 465.32 456.15 4.36 o 0 8 0 479.44 462.61 4.42 o 1 8 0 94.80 101.10 2.48 o 2 8 0 215.94 207.27 3.44 o 3 8 0 1151.52 1202.33 10.53 o 4 8 0 2384.71 2360.40 18.48 o 5 8 0 3.51 1.93 1.52 o 6 8 0 253.45 243.59 5.17 o 7 8 0 366.46 371.53 10.70 o -10 9 0 88.98 79.54 9.46 o -9 9 0 550.87 578.82 10.32 o -8 9 0 213.28 196.57 4.91 o -7 9 0 446.73 449.05 4.64 o -6 9 0 1285.06 1280.74 10.74 o -5 9 0 482.08 522.60 5.18 o -4 9 0 45.38 38.31 1.49 o -3 9 0 572.00 569.71 5.16 o -2 9 0 352.67 328.50 3.67 o -1 9 0 12.55 7.03 1.03 o 0 9 0 282.69 329.95 3.95 o 1 9 0 924.87 926.53 7.90 o 2 9 0 299.70 306.27 4.58 o 3 9 0 1054.70 1120.82 9.97 o 4 9 0 414.73 425.91 5.42 o 5 9 0 70.27 55.03 3.09 o 6 9 0 70.38 61.56 3.64 o 7 9 0 182.82 180.80 10.07 o -10 10 0 5.84 0.51 5.02 o -9 10 0 52.85 47.60 3.67 o -8 10 0 82.13 88.18 3.13 o -7 10 0 13.49 8.88 1.15 o -6 10 0 629.57 641.64 7.55 o -5 10 0 489.98 512.32 5.48 o -4 10 0 184.66 178.68 3.15 o -3 10 0 2089.40 2120.77 15.55 o -2 10 0 1225.95 1260.06 9.82 o -1 10 0 314.88 292.41 4.15 o 0 10 0 2411.50 2429.83 18.45 o 1 10 0 463.41 505.67 5.53 o 2 10 0 41.64 32.17 1.86 o 3 10 0 45.50 41.16 2.21 o 4 10 0 732.90 744.90 8.77 o 5 10 0 533.12 544.09 10.72 o 6 10 0 1.97 4.79 4.89 o -10 11 0 58.24 50.53 9.53 o -9 11 0 248.17 258.27 8.95 o -8 11 0 10.37 8.95 1.72 o -7 11 0 12.74 8.87 1.72 o -6 11 0 323.01 327.95 4.91 o -5 11 0 1425.12 1466.88 12.03 o -4 11 0 1.71 3.57 1.38 o -3 11 0 678.55 679.02 6.68 o -2 11 0 2158.92 2296.88 19.60 o -1 11 0 1962.38 2076.34 16.52 o 0 11 0 0.40 0.61 1.26 o 1 11 0 1280.34 1265.23 10.92 o 2 11 0 307.64 289.44 6.44 o 3 11 0 78.20 65.18 3.52 o 4 11 0 381.41 413.18 7.65 o 5 11 0 537.91 536.06 11.05 o -9 12 0 7.14 2.85 2.72 o -8 12 0 65.76 68.65 3.22 o -7 12 0 104.43 90.38 3.59 o -6 12 0 194.42 188.23 4.51 o -5 12 0 995.18 1042.93 9.94 o -4 12 0 187.09 191.55 3.68 o -3 12 0 53.99 44.31 2.01 o -2 12 0 688.39 694.95 7.28 o -1 12 0 1057.82 1064.16 10.53 o 0 12 0 3.85 4.45 1.84 o 1 12 0 448.33 450.65 6.26 o 2 12 0 436.46 452.87 7.75 o 3 12 0 54.29 47.90 3.28 o 4 12 0 180.76 171.81 9.30 o -9 13 0 1.91 -3.44 3.44 o -8 13 0 52.66 51.48 4.75 o -7 13 0 134.30 121.42 6.36 o -6 13 0 114.10 74.51 4.20 o -5 13 0 457.03 464.09 6.05 o -4 13 0 583.53 588.93 7.17 o -3 13 0 151.60 144.52 6.11 o -2 13 0 142.61 138.74 4.63 o -1 13 0 560.04 588.58 7.64 o 0 13 0 153.82 143.73 5.09 o 1 13 0 310.45 332.14 6.70 o 2 13 0 808.48 844.17 11.36 o 3 13 0 203.46 194.44 7.36 o -8 14 0 17.22 16.82 4.14 o -7 14 0 163.70 164.44 15.35 o -6 14 0 195.42 185.89 9.78 o -5 14 0 46.59 38.52 2.82 o -4 14 0 264.44 258.64 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226.13 225.32 3.45 o 8 -10 1 108.20 108.01 3.25 o 9 -10 1 452.24 465.23 10.25 o 10 -10 1 78.66 24.79 11.92 o -7 -9 1 106.49 115.42 9.50 o -6 -9 1 277.02 271.05 6.25 o -5 -9 1 14.89 11.76 1.96 o -4 -9 1 210.41 197.28 4.01 o -3 -9 1 1499.65 1526.13 12.39 o -2 -9 1 124.67 124.51 2.84 o -1 -9 1 529.63 516.39 5.22 o 0 -9 1 1343.21 1384.76 10.68 o 1 -9 1 859.10 901.06 7.14 o 2 -9 1 473.41 492.06 4.47 o 3 -9 1 2168.11 2270.99 15.73 o 4 -9 1 994.70 1011.15 7.72 o 5 -9 1 1.42 -0.43 1.00 o 6 -9 1 529.06 555.51 5.69 o 7 -9 1 418.98 423.02 4.75 o 8 -9 1 102.30 105.72 5.55 o 9 -9 1 93.65 94.29 5.04 o 10 -9 1 121.57 92.20 10.77 o -7 -8 1 245.79 239.79 7.28 o -6 -8 1 612.31 625.27 7.91 o -5 -8 1 316.55 287.49 4.67 o -4 -8 1 51.01 48.01 2.72 o -3 -8 1 999.60 1013.06 8.82 o -2 -8 1 617.88 628.84 5.83 o -1 -8 1 196.47 179.11 2.73 o 0 -8 1 166.61 140.40 2.47 o 1 -8 1 661.81 591.76 5.73 o 2 -8 1 173.97 148.03 2.93 o 3 -8 1 2384.14 2464.47 18.58 o 4 -8 1 535.97 545.42 5.01 o 5 -8 1 29.80 22.09 1.16 o 6 -8 1 16.29 16.23 0.98 o 7 -8 1 526.72 530.89 5.37 o 8 -8 1 108.14 101.47 3.84 o 9 -8 1 23.00 16.40 2.18 o 10 -8 1 82.71 76.90 7.48 o -8 -7 1 26.24 21.19 8.39 o -7 -7 1 36.41 27.15 2.34 o -6 -7 1 295.14 299.07 4.66 o -5 -7 1 22.67 23.75 1.57 o -4 -7 1 847.81 855.29 8.02 o -3 -7 1 1407.19 1447.45 10.98 o -2 -7 1 1629.17 1674.75 12.13 o -1 -7 1 21.07 17.46 1.26 o 0 -7 1 412.18 327.60 3.48 o 1 -7 1 2858.18 2766.91 18.48 o 2 -7 1 1846.92 1891.72 12.56 o 3 -7 1 3226.35 3322.76 22.36 o 4 -7 1 3675.58 3712.00 26.07 o 5 -7 1 2309.85 2478.52 17.69 o 6 -7 1 92.68 103.69 2.05 o 7 -7 1 492.41 509.65 5.35 o 8 -7 1 243.77 268.78 5.66 o 9 -7 1 0.02 -1.94 1.94 o 10 -7 1 16.63 15.70 3.26 o 11 -7 1 70.85 75.32 15.26 o -8 -6 1 266.00 254.86 8.89 o -7 -6 1 4.20 0.63 1.76 o -6 -6 1 870.57 892.57 8.56 o -5 -6 1 1495.73 1507.88 12.06 o -4 -6 1 680.33 627.26 6.12 o -3 -6 1 1304.14 1328.10 9.98 o -2 -6 1 3281.42 3450.89 22.81 o -1 -6 1 255.44 232.05 2.78 o 0 -6 1 883.52 940.65 7.02 o 1 -6 1 2855.55 2712.46 17.91 o 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