#------------------------------------------------------------------------------ #$Date: 2016-11-19 03:59:59 +0200 (Sat, 19 Nov 2016) $ #$Revision: 188578 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/19/2241957.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_2241957 _cell_angle_alpha 86.198 _cell_angle_beta 76.249 _cell_angle_gamma 74.730 _cell_length_a 7.5125 _cell_length_b 8.6671 _cell_length_c 15.3079 _exptl_crystal_F_000 409.93 _reflns_d_resolution_high 0.7480 _cod_data_source_file wm5339Isup2.hkl _cod_data_source_block I _shelx_title ' hacali1_0m_a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.66 _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 0 331.30 315.55 4.36 o 3 0 0 1.25 -0.37 0.37 o 4 0 0 1315.52 1282.36 16.80 o 5 0 0 1048.45 1018.17 13.61 o 6 0 0 973.12 957.75 14.17 o 7 0 0 142.91 148.15 3.17 o 8 0 0 229.10 219.03 5.18 o 9 0 0 109.09 118.79 5.40 o -9 1 0 97.35 105.58 5.87 o -8 1 0 166.06 164.81 4.95 o -7 1 0 102.38 97.57 2.66 o -6 1 0 100.05 101.81 2.53 o -5 1 0 501.37 512.50 7.28 o -4 1 0 1170.49 1062.42 14.04 o -3 1 0 1552.43 1524.91 19.69 o -2 1 0 112.43 104.87 1.69 o -1 1 0 2833.74 2693.51 40.49 o 1 1 0 2274.03 2030.49 39.33 o 2 1 0 857.72 814.55 11.00 o 3 1 0 421.23 397.52 5.43 o 4 1 0 874.87 869.16 11.55 o 5 1 0 722.72 679.16 9.35 o 6 1 0 273.35 271.22 4.41 o 7 1 0 680.11 674.93 11.59 o 8 1 0 248.47 249.16 5.31 o 9 1 0 57.97 54.89 3.55 o -8 2 0 105.08 105.23 4.69 o -7 2 0 35.77 35.20 2.11 o -6 2 0 127.83 132.74 2.99 o -5 2 0 199.69 204.57 3.65 o -4 2 0 915.41 883.45 12.64 o -3 2 0 24.17 5.44 0.52 o -2 2 0 588.24 557.48 8.37 o -1 2 0 504.45 483.99 6.12 o 0 2 0 11344.04 9626.07 263.78 o 1 2 0 311.35 350.96 5.19 o 2 2 0 552.05 464.86 6.67 o 3 2 0 1372.78 1325.26 18.54 o 4 2 0 922.24 882.46 11.68 o 5 2 0 713.84 683.24 9.61 o 6 2 0 32.64 23.60 1.19 o 7 2 0 95.73 94.73 2.59 o 8 2 0 256.92 263.26 5.14 o 9 2 0 127.01 134.71 5.55 o -8 3 0 215.50 237.79 7.05 o -7 3 0 126.91 124.75 3.96 o -6 3 0 196.60 187.31 3.66 o -5 3 0 0.81 -0.87 0.87 o -4 3 0 1251.13 1196.85 15.80 o -3 3 0 1365.24 1340.30 17.42 o -2 3 0 775.68 749.75 9.19 o -1 3 0 1012.87 997.64 12.85 o 0 3 0 1596.39 1585.04 19.54 o 1 3 0 1185.89 1264.88 16.77 o 2 3 0 1750.22 1670.65 20.65 o 3 3 0 137.24 107.90 1.75 o 4 3 0 475.10 403.82 5.85 o 5 3 0 69.07 54.96 1.60 o 6 3 0 113.58 108.74 2.47 o 7 3 0 466.65 449.98 7.54 o 8 3 0 136.82 137.77 3.91 o 9 3 0 28.92 34.06 3.08 o -7 4 0 97.68 107.16 4.53 o -6 4 0 46.47 43.97 2.18 o -5 4 0 108.45 96.64 2.35 o -4 4 0 560.53 557.93 7.05 o -3 4 0 861.83 858.37 10.68 o -2 4 0 1365.03 1439.64 17.39 o -1 4 0 2637.53 2522.45 32.13 o 0 4 0 775.02 819.22 10.24 o 1 4 0 1077.96 1117.57 14.37 o 2 4 0 144.03 135.56 2.32 o 3 4 0 2903.56 2886.17 38.28 o 4 4 0 1076.59 1076.74 14.68 o 5 4 0 611.26 611.70 8.74 o 6 4 0 1.03 0.43 0.89 o 7 4 0 736.93 704.78 10.30 o 8 4 0 203.61 203.88 4.63 o 9 4 0 46.53 42.91 3.63 o -7 5 0 114.38 123.51 5.40 o -6 5 0 56.91 56.45 2.66 o -5 5 0 24.96 26.15 1.24 o -4 5 0 868.86 874.43 11.89 o -3 5 0 604.51 611.66 7.56 o -2 5 0 1425.78 1414.51 17.11 o -1 5 0 710.76 683.97 10.61 o 0 5 0 474.60 471.22 6.02 o 1 5 0 17.10 14.10 0.75 o 2 5 0 1204.38 1287.04 26.82 o 3 5 0 388.78 390.11 5.62 o 4 5 0 989.87 942.06 13.45 o 5 5 0 212.99 209.51 3.51 o 6 5 0 87.45 87.37 2.28 o 7 5 0 643.15 627.03 9.46 o 8 5 0 92.26 93.34 3.20 o 9 5 0 33.96 33.14 2.88 o -6 6 0 191.34 205.65 6.68 o -5 6 0 170.06 168.27 3.87 o -4 6 0 379.90 400.26 6.70 o -3 6 0 78.16 76.90 1.78 o -2 6 0 13.81 14.52 0.71 o -1 6 0 687.20 673.10 9.25 o 0 6 0 443.33 452.71 6.09 o 1 6 0 755.85 785.78 10.18 o 2 6 0 143.35 136.04 2.51 o 3 6 0 1156.11 1233.50 25.57 o 4 6 0 400.87 387.99 6.10 o 5 6 0 205.47 219.68 4.83 o 6 6 0 55.65 52.59 2.00 o 7 6 0 225.04 251.27 4.89 o 8 6 0 43.20 50.59 3.70 o 9 6 0 41.04 40.62 3.34 o -5 7 0 181.03 191.63 6.25 o -4 7 0 350.25 361.58 6.09 o -3 7 0 163.07 153.72 2.65 o -2 7 0 277.74 268.31 4.61 o -1 7 0 254.86 250.01 3.64 o 0 7 0 418.45 415.75 5.52 o 1 7 0 649.80 652.94 8.35 o 2 7 0 45.60 52.88 1.47 o 3 7 0 107.25 112.71 2.18 o 4 7 0 76.05 78.22 2.48 o 5 7 0 87.21 80.44 2.69 o 6 7 0 70.64 69.22 3.03 o 7 7 0 381.79 384.36 7.25 o 8 7 0 6.77 8.29 1.99 o 9 7 0 6.47 3.77 8.14 o -5 8 0 113.53 113.74 6.75 o -4 8 0 173.06 175.26 5.36 o -3 8 0 84.50 86.23 2.54 o -2 8 0 106.36 107.94 2.92 o -1 8 0 470.99 461.61 6.45 o 0 8 0 216.93 219.41 3.49 o 1 8 0 129.08 129.24 2.23 o 2 8 0 44.83 52.99 1.59 o 3 8 0 529.31 525.95 8.92 o 4 8 0 565.77 572.16 10.75 o 5 8 0 199.02 210.85 4.57 o 6 8 0 93.75 88.52 4.32 o 7 8 0 53.15 58.73 4.77 o 8 8 0 17.93 15.38 6.97 o -3 9 0 23.10 22.20 2.79 o -2 9 0 35.63 41.11 1.82 o -1 9 0 198.06 195.97 3.71 o 0 9 0 242.70 236.05 3.56 o 1 9 0 288.66 283.76 4.47 o 2 9 0 10.88 13.88 0.95 o 3 9 0 212.20 190.84 5.06 o 4 9 0 30.98 29.01 1.43 o 5 9 0 95.55 104.54 3.38 o 6 9 0 38.62 40.44 2.82 o 7 9 0 62.43 53.42 6.58 o -2 10 0 21.03 20.18 2.08 o -1 10 0 78.66 72.05 3.32 o 0 10 0 64.88 72.79 2.23 o 1 10 0 30.40 34.97 1.64 o 2 10 0 22.42 26.95 1.82 o 3 10 0 145.80 129.75 4.12 o 4 10 0 92.89 92.47 3.62 o 5 10 0 17.37 15.86 2.11 o 6 10 0 40.95 45.30 6.48 o 0 11 0 19.99 21.90 2.16 o 1 11 0 63.14 77.03 4.06 o 2 11 0 15.35 16.40 1.79 o 3 11 0 132.37 120.88 4.83 o 4 11 0 19.16 22.71 3.79 o 5 11 0 12.99 12.26 4.85 o -4 -11 1 4.49 2.37 2.63 o -3 -11 1 37.90 43.73 4.66 o -2 -11 1 14.63 15.38 2.22 o -1 -11 1 25.57 30.02 2.97 o 0 -11 1 56.00 59.75 5.46 o -6 -10 1 70.77 73.99 6.45 o -5 -10 1 30.56 26.28 2.41 o -4 -10 1 34.82 34.52 2.54 o -3 -10 1 53.53 44.47 2.35 o -2 -10 1 155.65 155.32 3.49 o -1 -10 1 105.38 103.06 2.77 o 0 -10 1 27.77 31.50 1.92 o 1 -10 1 121.99 117.78 3.40 o 2 -10 1 27.94 23.19 2.14 o -7 -9 1 116.43 110.85 7.11 o -6 -9 1 72.84 78.98 4.22 o -5 -9 1 49.40 47.84 2.66 o -4 -9 1 57.35 56.91 2.58 o -3 -9 1 88.02 83.21 2.47 o -2 -9 1 311.89 291.57 4.84 o -1 -9 1 209.90 217.80 3.80 o 0 -9 1 287.97 292.97 4.68 o 1 -9 1 30.72 32.59 1.51 o 2 -9 1 112.49 117.81 3.11 o 3 -9 1 42.62 39.44 2.75 o -8 -8 1 16.87 15.77 3.67 o -7 -8 1 145.98 144.32 5.69 o -6 -8 1 70.95 74.08 3.61 o -5 -8 1 110.11 116.08 3.14 o -4 -8 1 256.83 253.53 4.55 o -3 -8 1 487.92 483.31 7.29 o -2 -8 1 623.05 574.27 8.14 o -1 -8 1 113.86 118.16 2.28 o 0 -8 1 123.68 137.93 2.31 o 1 -8 1 418.85 427.88 6.00 o 2 -8 1 334.63 331.48 6.09 o 3 -8 1 143.08 134.27 3.04 o 4 -8 1 299.99 298.72 9.27 o 5 -8 1 29.23 18.86 2.74 o -8 -7 1 39.91 39.11 2.73 o -7 -7 1 229.21 212.17 5.11 o -6 -7 1 129.81 130.39 3.49 o -5 -7 1 5.09 6.53 0.98 o -4 -7 1 23.75 22.95 1.15 o -3 -7 1 23.41 23.83 1.04 o -2 -7 1 888.99 855.98 11.78 o -1 -7 1 37.67 39.41 1.15 o 0 -7 1 507.53 523.63 6.83 o 1 -7 1 201.54 203.44 3.15 o 2 -7 1 110.15 98.82 2.05 o 3 -7 1 84.79 75.65 2.16 o 4 -7 1 135.80 135.99 3.26 o 5 -7 1 171.62 192.59 6.16 o 6 -7 1 50.19 50.32 5.03 o -9 -6 1 25.15 28.34 2.98 o -8 -6 1 23.88 30.42 2.25 o -7 -6 1 76.57 77.03 2.91 o -6 -6 1 5.21 7.09 1.28 o -5 -6 1 167.92 163.41 3.23 o -4 -6 1 611.56 644.29 12.52 o -3 -6 1 987.94 1027.54 19.00 o -2 -6 1 395.01 393.58 5.65 o -1 -6 1 8.91 10.17 0.78 o 0 -6 1 325.36 344.00 4.42 o 1 -6 1 649.77 629.34 8.11 o 2 -6 1 435.85 431.21 5.61 o 3 -6 1 5.81 4.06 1.05 o 4 -6 1 74.96 76.45 2.36 o 5 -6 1 145.65 141.57 3.32 o 6 -6 1 243.24 252.35 7.02 o -9 -5 1 52.67 54.10 3.60 o -8 -5 1 146.19 149.46 4.58 o -7 -5 1 105.73 102.31 3.11 o -6 -5 1 240.50 223.53 4.24 o -5 -5 1 81.65 78.31 2.06 o -4 -5 1 1188.47 1227.50 16.67 o -3 -5 1 1198.58 1221.39 20.12 o -2 -5 1 1190.82 1226.30 21.42 o -1 -5 1 901.37 871.21 12.34 o 0 -5 1 642.55 647.19 7.73 o 1 -5 1 816.82 763.05 9.78 o 2 -5 1 834.98 851.79 13.68 o 3 -5 1 614.12 609.57 7.74 o 4 -5 1 159.70 158.12 2.99 o 5 -5 1 107.52 109.36 2.41 o 6 -5 1 124.89 123.72 3.54 o 7 -5 1 63.35 74.60 4.00 o -9 -4 1 14.65 13.13 3.12 o -8 -4 1 117.89 119.54 3.88 o -7 -4 1 130.95 129.47 3.06 o -6 -4 1 163.10 168.55 3.14 o -5 -4 1 419.98 395.36 5.96 o -4 -4 1 1151.13 1134.99 15.48 o -3 -4 1 2100.15 2093.16 28.04 o -2 -4 1 1783.04 1817.61 27.25 o -1 -4 1 10.77 18.87 0.63 o 0 -4 1 3627.90 3603.53 44.29 o 1 -4 1 1617.12 1659.05 19.34 o 2 -4 1 1085.89 1089.66 13.71 o 3 -4 1 523.26 523.11 7.18 o 4 -4 1 559.06 562.63 7.31 o 5 -4 1 784.22 773.05 10.42 o 6 -4 1 231.20 215.55 4.41 o 7 -4 1 140.23 148.98 4.72 o 8 -4 1 30.08 40.89 11.34 o -9 -3 1 21.40 18.48 2.94 o -8 -3 1 116.73 122.08 3.73 o -7 -3 1 254.17 258.73 4.76 o -6 -3 1 566.55 572.10 8.45 o -5 -3 1 104.24 101.96 2.11 o -4 -3 1 963.72 921.89 12.67 o -3 -3 1 1165.41 1066.59 13.90 o -2 -3 1 12.95 11.96 0.53 o -1 -3 1 401.12 401.93 6.00 o 0 -3 1 1923.66 1865.85 22.97 o 1 -3 1 1239.93 1211.16 14.12 o 2 -3 1 763.26 757.37 9.61 o 3 -3 1 493.40 476.81 6.82 o 4 -3 1 308.86 290.84 4.36 o 5 -3 1 1263.37 1214.11 18.20 o 6 -3 1 170.61 163.70 3.39 o 7 -3 1 81.73 84.69 3.39 o 8 -3 1 162.45 175.21 6.05 o -9 -2 1 10.06 8.66 2.72 o -8 -2 1 141.29 137.92 3.71 o -7 -2 1 101.44 99.61 2.63 o -6 -2 1 665.61 636.34 9.63 o -5 -2 1 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319.91 5.29 o -6 0 1 427.95 437.24 6.55 o -5 0 1 47.38 46.96 1.62 o -4 0 1 1473.02 1478.68 19.28 o -3 0 1 1.16 1.90 0.52 o -2 0 1 2340.63 2235.15 29.66 o -1 0 1 4748.18 4556.69 68.25 o 2 0 1 728.92 729.84 9.53 o 3 0 1 859.76 816.31 10.76 o 4 0 1 1714.22 1603.94 20.84 o 5 0 1 1922.67 1873.36 24.67 o 6 0 1 5.63 4.47 1.01 o 7 0 1 232.23 236.74 4.44 o 8 0 1 206.15 202.15 4.93 o 9 0 1 160.44 152.59 6.36 o -9 1 1 26.83 22.21 3.79 o -8 1 1 168.50 174.84 5.18 o -7 1 1 121.27 120.52 3.18 o -6 1 1 379.61 353.23 6.23 o -5 1 1 17.44 16.33 0.96 o -4 1 1 647.32 607.36 9.00 o -3 1 1 3533.90 3562.30 49.11 o -2 1 1 36.06 31.16 0.82 o -1 1 1 219.68 187.33 2.68 o 1 1 1 26.57 27.97 0.71 o 2 1 1 583.10 557.50 7.60 o 3 1 1 757.02 707.78 9.35 o 4 1 1 1504.92 1435.29 18.69 o 5 1 1 524.48 502.32 7.36 o 6 1 1 2.27 1.11 0.83 o 7 1 1 214.92 209.56 4.72 o 8 1 1 106.44 101.20 3.50 o 9 1 1 125.59 137.44 5.05 o -8 2 1 174.19 186.95 6.32 o -7 2 1 316.69 299.84 6.31 o -6 2 1 56.61 62.55 2.04 o -5 2 1 178.88 178.01 3.37 o -4 2 1 362.57 320.72 4.84 o -3 2 1 329.59 289.67 4.33 o -2 2 1 3.68 1.51 0.30 o -1 2 1 2128.05 2010.48 25.61 o 0 2 1 67.28 75.24 1.16 o 1 2 1 20068.33 18292.90 613.78 o 2 2 1 2.02 0.03 0.25 o 3 2 1 925.06 927.54 12.10 o 4 2 1 374.22 327.69 4.87 o 5 2 1 569.67 532.18 7.72 o 6 2 1 0.87 0.89 0.83 o 7 2 1 417.12 413.30 6.94 o 8 2 1 152.46 147.73 4.58 o 9 2 1 118.06 120.05 5.07 o -8 3 1 284.98 308.75 8.55 o -7 3 1 192.66 193.78 5.24 o -6 3 1 387.69 356.07 5.74 o -5 3 1 300.87 290.11 4.86 o -4 3 1 1599.56 1552.89 21.10 o -3 3 1 1021.24 1002.19 13.19 o -2 3 1 583.41 584.06 7.23 o -1 3 1 291.59 270.83 3.65 o 0 3 1 5468.32 5155.40 86.57 o 1 3 1 7054.93 6642.91 111.38 o 2 3 1 2863.58 2655.51 35.08 o 3 3 1 15.98 20.31 0.75 o 4 3 1 326.22 267.54 3.92 o 5 3 1 268.30 257.78 4.12 o 6 3 1 207.77 205.53 3.73 o 7 3 1 528.81 537.10 8.55 o 8 3 1 166.35 154.56 4.02 o 9 3 1 32.98 30.26 2.61 o -7 4 1 149.92 159.28 5.30 o -6 4 1 35.44 39.85 1.95 o -5 4 1 154.21 155.53 3.08 o -4 4 1 813.68 818.57 10.43 o -3 4 1 1948.91 1938.86 22.72 o -2 4 1 4.83 3.28 0.39 o -1 4 1 1228.31 1219.13 15.67 o 0 4 1 1176.77 1177.43 14.11 o 1 4 1 9852.39 9567.55 171.64 o 2 4 1 474.69 437.77 6.05 o 3 4 1 2121.58 2106.97 28.08 o 4 4 1 540.27 531.84 7.57 o 5 4 1 277.30 263.41 4.05 o 6 4 1 539.12 512.19 7.95 o 7 4 1 441.66 440.51 6.75 o 8 4 1 258.49 261.22 5.11 o 9 4 1 124.81 129.82 4.75 o -7 5 1 82.31 98.85 5.35 o -6 5 1 47.05 44.13 2.46 o -5 5 1 126.47 128.38 2.71 o -4 5 1 299.02 293.83 4.08 o -3 5 1 815.17 813.60 9.84 o -2 5 1 701.56 729.19 9.44 o -1 5 1 644.90 617.56 8.10 o 0 5 1 583.10 554.07 7.03 o 1 5 1 706.04 684.13 9.25 o 2 5 1 9.43 6.05 0.41 o 3 5 1 756.13 702.10 10.07 o 4 5 1 854.06 817.42 11.73 o 5 5 1 502.15 489.82 6.89 o 6 5 1 51.98 50.47 1.88 o 7 5 1 118.53 116.84 3.07 o 8 5 1 116.34 123.98 4.24 o 9 5 1 55.73 56.85 3.42 o -6 6 1 68.81 69.81 4.51 o -5 6 1 76.81 81.98 2.77 o -4 6 1 188.36 184.61 3.25 o -3 6 1 35.30 39.00 1.30 o -2 6 1 0.99 -0.47 0.50 o -1 6 1 360.13 360.52 4.79 o 0 6 1 784.30 768.15 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