#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2300003.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_2300003_Fobs loop_ _publ_author_name 'Bolte, Michael' _publ_section_title ; TWINLAW and HKLF5: two programs for the handling of non-merohedral twins ; _journal_issue 1 _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 162 _journal_page_last 165 _journal_volume 37 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.560 _cell_angle_beta 95.542 _cell_angle_gamma 114.013 _cell_length_a 5.7491 _cell_length_b 6.4104 _cell_length_c 12.1002 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7588 _[local]_cod_data_source_file dd5003sup2.hkl _[local]_cod_data_source_block final #BEGIN Tags that were not found in dictionaries: _shelx_title ' b41 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.43 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 0 522.91 497.29 13.69 o 2 0 0 986.34 955.47 16.43 o 3 0 0 24.18 139.16 29.14 o 4 0 0 2048.17 1914.06 26.22 o 5 0 0 5.77 8.23 4.58 o 6 0 0 30.27 31.37 4.80 o -7 1 0 980.24 821.86 16.42 o -6 1 0 41.65 31.13 4.34 o -5 1 0 1905.17 1800.20 25.52 o -4 1 0 1137.77 1053.65 15.24 o -3 1 0 353.61 300.48 7.58 o -2 1 0 154.94 112.11 5.43 o -1 1 0 134.66 133.28 8.66 o 0 1 0 443.21 529.97 17.65 o 1 1 0 3342.46 2858.28 54.59 o 2 1 0 3181.33 3288.91 54.75 o 3 1 0 470.77 438.35 8.51 o 4 1 0 445.13 410.74 8.14 o 5 1 0 831.21 828.07 13.10 o 6 1 0 254.38 238.30 7.26 o -7 2 0 251.78 229.30 6.54 o -6 2 0 640.34 590.61 9.85 o -5 2 0 29.17 133.11 5.95 o -4 2 0 838.72 748.21 11.34 o -3 2 0 3982.99 4431.78 64.43 o -2 2 0 4121.74 4534.93 65.04 o -1 2 0 31.04 34.17 11.67 o 0 2 0 4471.68 5366.96 74.72 o 1 2 0 2930.89 3118.39 50.39 o 2 2 0 608.15 614.98 11.37 o 3 2 0 257.17 245.94 6.32 o 4 2 0 565.26 509.92 9.18 o 5 2 0 167.96 180.14 6.16 o -7 3 0 772.52 726.75 11.56 o -6 3 0 374.22 354.96 7.26 o -5 3 0 17.50 17.49 4.38 o -4 3 0 176.85 175.64 5.07 o -3 3 0 342.27 393.85 8.33 o -2 3 0 91.14 121.72 7.11 o -1 3 0 265.53 231.83 11.93 o 0 3 0 5.97 5.40 6.39 o 1 3 0 106.34 98.28 6.69 o 2 3 0 1585.49 1620.13 34.73 o 3 3 0 2115.95 2209.84 27.30 o 4 3 0 121.12 110.16 6.12 o 5 3 0 355.46 352.76 7.18 o -7 4 0 41.48 45.43 6.90 o -6 4 0 652.52 663.24 11.59 o -5 4 0 274.47 307.11 6.87 o -4 4 0 276.09 279.76 6.74 o -3 4 0 612.14 641.95 11.16 o -2 4 0 6289.57 5056.42 96.07 o -1 4 0 491.15 448.13 10.89 o 0 4 0 929.18 1130.19 56.07 o 1 4 0 261.86 305.32 7.79 o 2 4 0 1636.01 1787.22 25.79 o 3 4 0 4.47 5.69 5.51 o 4 4 0 209.84 204.57 7.33 o -7 5 0 313.32 348.73 10.71 o -6 5 0 335.02 392.55 8.99 o -5 5 0 65.02 66.63 5.88 o -4 5 0 3.28 5.69 4.94 o -3 5 0 81.44 64.63 5.77 o -2 5 0 956.95 924.26 15.73 o -1 5 0 1379.23 1353.41 31.99 o 0 5 0 747.21 707.60 28.41 o 1 5 0 1859.56 1997.81 26.23 o 2 5 0 47.65 57.40 6.30 o 3 5 0 888.33 926.36 15.27 o -7 6 0 31.78 28.49 6.92 o -6 6 0 1074.88 1100.77 19.48 o -5 6 0 345.85 354.98 8.37 o -4 6 0 1785.71 1518.08 60.30 o -3 6 0 214.77 226.82 7.65 o -2 6 0 688.51 741.20 10.08 o -1 6 0 286.03 347.20 11.56 o 0 6 0 490.37 490.11 30.64 o 1 6 0 10.71 15.58 7.90 o 2 6 0 52.28 61.11 5.48 o -6 7 0 7.51 5.37 6.26 o -5 7 0 4.02 5.48 6.25 o -4 7 0 15.44 13.32 6.13 o -3 7 0 405.31 431.49 8.11 o -2 7 0 168.16 198.69 8.18 o -1 7 0 104.00 125.08 8.44 o 0 7 0 224.24 221.13 10.39 o 1 7 0 946.94 611.04 38.87 o -5 8 0 86.27 69.24 10.75 o -4 8 0 241.19 254.40 7.94 o -3 8 0 147.81 156.63 7.73 o -2 8 0 266.00 294.92 9.14 o -1 8 0 18.51 22.49 7.67 o 1 -8 1 332.94 266.19 9.69 o 2 -8 1 924.15 1023.45 16.28 o 3 -8 1 224.42 218.86 9.15 o 4 -8 1 209.44 236.60 9.11 o 5 -8 1 328.98 333.32 17.35 o -1 -7 1 106.51 100.05 6.97 o 0 -7 1 3.25 5.16 6.72 o 1 -7 1 40.89 42.31 7.94 o 2 -7 1 24.81 34.85 7.31 o 3 -7 1 204.11 211.38 7.77 o 4 -7 1 125.11 114.36 6.02 o 5 -7 1 94.53 100.85 9.13 o 6 -7 1 118.50 105.04 7.33 o -2 -6 1 599.73 658.36 11.78 o -1 -6 1 616.24 611.63 18.35 o 0 -6 1 503.31 534.05 35.49 o 1 -6 1 25.60 24.84 7.50 o 2 -6 1 1596.90 1589.99 27.12 o 3 -6 1 564.04 548.09 9.90 o 4 -6 1 549.81 512.27 14.42 o 5 -6 1 44.68 43.11 7.84 o 6 -6 1 643.57 671.91 14.76 o -3 -5 1 283.11 324.61 6.63 o -2 -5 1 6.06 8.30 4.47 o -1 -5 1 791.56 846.54 16.61 o 0 -5 1 274.68 286.86 14.52 o 1 -5 1 182.92 179.32 9.55 o 2 -5 1 401.80 433.86 10.62 o 3 -5 1 24.84 20.69 6.64 o 4 -5 1 226.06 226.87 7.20 o 5 -5 1 1910.75 2072.93 25.31 o 6 -5 1 93.26 97.51 7.64 o 7 -5 1 857.67 946.54 19.44 o -4 -4 1 571.59 584.38 9.25 o -3 -4 1 88.79 101.27 5.16 o -2 -4 1 1256.21 1189.90 26.77 o -1 -4 1 237.84 261.94 7.37 o 0 -4 1 3776.42 4731.58 74.27 o 1 -4 1 606.46 555.09 14.39 o 2 -4 1 1077.35 1025.12 34.20 o 3 -4 1 1108.70 1142.19 21.37 o 4 -4 1 1390.20 1517.14 21.23 o 5 -4 1 2.48 2.57 5.10 o 6 -4 1 108.01 91.15 7.46 o 7 -4 1 24.44 34.72 6.21 o -5 -3 1 607.06 622.14 22.97 o -4 -3 1 662.59 643.69 12.93 o -3 -3 1 698.65 717.76 13.01 o -2 -3 1 320.07 309.43 8.11 o -1 -3 1 0.03 0.78 6.78 o 0 -3 1 51.05 61.06 6.95 o 1 -3 1 370.95 332.07 12.25 o 2 -3 1 1937.43 2056.03 58.17 o 3 -3 1 792.02 827.13 15.77 o 4 -3 1 1047.02 1067.94 27.96 o 5 -3 1 2283.41 2312.15 28.74 o 6 -3 1 539.21 523.22 8.58 o 7 -3 1 443.07 439.55 8.27 o -5 -2 1 253.71 261.42 6.97 o -4 -2 1 602.24 574.58 8.97 o -3 -2 1 1136.54 1119.09 15.25 o -2 -2 1 3586.79 3896.98 147.66 o -1 -2 1 3804.04 4566.59 63.90 o 0 -2 1 1955.37 2114.93 28.07 o 1 -2 1 773.81 728.09 35.80 o 2 -2 1 254.10 222.02 6.26 o 3 -2 1 35.72 35.28 5.94 o 4 -2 1 375.66 330.65 7.49 o 5 -2 1 18.60 78.03 6.75 o 6 -2 1 22.05 23.87 4.86 o 7 -2 1 142.84 135.31 5.25 o -6 -1 1 615.77 544.33 9.17 o -5 -1 1 108.56 100.30 5.07 o -4 -1 1 25.21 25.33 4.60 o -3 -1 1 381.70 386.21 7.37 o -2 -1 1 508.91 558.20 9.64 o -1 -1 1 3344.12 3259.50 79.69 o 0 -1 1 302.22 289.97 14.69 o 1 -1 1 440.63 433.52 12.58 o 2 -1 1 63.71 53.94 5.73 o 3 -1 1 5859.68 5839.29 85.16 o 4 -1 1 31.72 31.87 4.86 o 5 -1 1 1485.36 1371.89 20.25 o 6 -1 1 318.88 288.55 8.18 o 7 -1 1 840.85 647.64 19.87 o -6 0 1 411.45 405.03 8.18 o -5 0 1 378.86 340.81 7.42 o -4 0 1 3396.49 3139.74 41.88 o -3 0 1 25.96 31.05 5.57 o -2 0 1 5963.57 6389.04 80.83 o -1 0 1 1554.37 1530.80 23.89 o 1 0 1 181.34 202.53 11.23 o 2 0 1 449.56 366.12 9.41 o 3 0 1 1566.00 1599.68 25.17 o 4 0 1 15.92 15.45 4.29 o 5 0 1 105.67 101.19 4.70 o 6 0 1 193.56 176.10 5.61 o -7 1 1 270.70 192.52 9.41 o -6 1 1 260.41 241.74 6.79 o -5 1 1 504.44 444.08 7.70 o -4 1 1 102.08 106.15 5.77 o -3 1 1 150.12 138.60 5.10 o -2 1 1 594.93 476.32 8.39 o -1 1 1 806.87 856.35 15.65 o 0 1 1 3325.28 3632.81 70.66 o 1 1 1 6947.86 8063.96 143.06 o 2 1 1 376.21 311.80 8.88 o 3 1 1 2572.96 2614.09 41.52 o 4 1 1 710.96 713.93 11.16 o 5 1 1 994.86 1033.46 20.20 o 6 1 1 54.56 65.26 6.80 o -7 2 1 57.02 50.78 4.51 o -6 2 1 299.79 306.32 20.67 o -5 2 1 77.25 71.84 4.58 o -4 2 1 7556.41 7908.99 82.64 o -3 2 1 4200.07 4785.66 57.18 o -2 2 1 739.93 778.06 11.35 o -1 2 1 205.91 135.06 11.00 o 0 2 1 4819.37 5024.30 96.82 o 1 2 1 76.27 96.31 5.32 o 2 2 1 96.63 195.45 16.58 o 3 2 1 106.17 107.24 6.22 o 4 2 1 3.37 6.80 4.75 o 5 2 1 371.09 371.58 7.71 o -7 3 1 38.35 41.21 4.90 o -6 3 1 12.52 11.30 4.57 o -5 3 1 103.53 99.12 4.63 o -4 3 1 59.78 61.73 4.37 o -3 3 1 466.13 530.69 7.93 o -2 3 1 4604.83 5134.12 170.04 o -1 3 1 1306.18 1112.13 46.23 o 0 3 1 1416.74 1518.82 31.46 o 1 3 1 3349.43 3942.53 60.79 o 2 3 1 199.67 221.20 5.85 o 3 3 1 670.56 714.14 12.79 o 4 3 1 132.43 115.73 7.26 o 5 3 1 663.35 654.24 12.62 o -7 4 1 623.78 696.60 14.11 o -6 4 1 1910.50 2004.91 44.75 o -5 4 1 27.67 29.16 4.16 o -4 4 1 1207.37 1341.01 13.93 o -3 4 1 1793.41 1912.74 32.97 o -2 4 1 881.19 846.50 16.98 o -1 4 1 306.29 281.78 14.06 o 0 4 1 1.94 3.91 6.53 o 1 4 1 917.24 996.43 17.27 o 2 4 1 355.85 346.31 7.38 o 3 4 1 106.92 117.20 6.20 o 4 4 1 243.54 242.59 6.46 o -7 5 1 21.72 28.61 6.73 o -6 5 1 2.75 3.38 5.95 o -5 5 1 511.32 542.27 8.57 o -4 5 1 64.34 75.37 6.27 o -3 5 1 379.98 367.19 12.56 o -2 5 1 580.86 594.40 12.02 o -1 5 1 3410.97 3064.32 105.46 o 0 5 1 124.28 120.59 8.35 o 1 5 1 864.84 928.46 14.66 o 2 5 1 325.57 372.85 9.39 o 3 5 1 768.76 810.19 10.83 o -7 6 1 15.14 13.67 6.04 o -6 6 1 1729.10 1768.80 32.01 o -5 6 1 277.16 303.43 8.09 o -4 6 1 108.89 110.48 6.80 o -3 6 1 186.24 180.35 7.67 o -2 6 1 1061.29 1179.40 17.70 o -1 6 1 109.34 106.85 8.61 o 0 6 1 405.22 382.14 25.49 o 1 6 1 32.70 33.28 6.30 o 2 6 1 62.95 70.80 7.55 o -6 7 1 131.14 127.58 7.18 o -5 7 1 206.71 190.00 6.85 o -4 7 1 588.75 608.55 11.36 o -3 7 1 700.55 767.77 11.22 o -2 7 1 204.25 225.63 8.07 o -1 7 1 961.78 1011.57 17.11 o 0 7 1 370.95 346.84 17.56 o 1 7 1 393.71 317.71 19.17 o -4 8 1 318.25 308.51 9.98 o -3 8 1 42.94 45.70 7.20 o -2 8 1 7.78 7.75 8.19 o 1 -8 2 468.76 451.37 15.07 o 2 -8 2 350.07 337.73 10.37 o 3 -8 2 7.50 34.31 10.44 o 4 -8 2 198.35 235.33 11.32 o -1 -7 2 17.80 19.37 5.99 o 0 -7 2 45.70 56.90 7.22 o 1 -7 2 28.05 32.66 7.71 o 2 -7 2 389.39 404.95 9.73 o 3 -7 2 436.00 484.09 12.06 o 4 -7 2 345.86 354.86 11.78 o 5 -7 2 726.66 509.12 22.91 o 6 -7 2 265.46 207.90 8.29 o -2 -6 2 1514.47 1745.90 21.57 o -1 -6 2 260.04 272.77 7.02 o 0 -6 2 548.66 579.39 33.24 o 1 -6 2 309.40 330.89 9.16 o 2 -6 2 1954.07 2020.98 36.86 o 3 -6 2 99.91 97.19 7.01 o 4 -6 2 2.20 5.69 7.97 o 5 -6 2 0.02 2.90 7.31 o 6 -6 2 28.35 29.63 5.87 o -3 -5 2 36.58 36.65 4.71 o -2 -5 2 13.62 18.44 5.07 o -1 -5 2 729.24 832.77 10.75 o 0 -5 2 94.71 100.81 8.18 o 1 -5 2 747.21 729.93 28.06 o 2 -5 2 276.37 268.85 10.24 o 3 -5 2 3529.16 2591.19 185.43 o 4 -5 2 442.98 399.55 10.34 o 5 -5 2 557.94 589.73 11.78 o 6 -5 2 56.87 72.27 7.57 o 7 -5 2 388.31 360.17 11.50 o -4 -4 2 934.38 949.40 16.00 o -3 -4 2 44.35 44.60 4.33 o -2 -4 2 2145.99 2271.28 37.55 o -1 -4 2 971.92 1079.45 16.31 o 0 -4 2 1054.59 1144.69 16.58 o 1 -4 2 637.45 632.52 20.27 o 2 -4 2 1211.03 1040.38 63.03 o 3 -4 2 276.27 273.28 8.85 o 4 -4 2 1.98 3.90 6.30 o 5 -4 2 533.29 594.91 13.67 o 6 -4 2 28.10 29.65 5.53 o 7 -4 2 132.55 134.52 6.76 o -5 -3 2 131.20 139.62 5.68 o -4 -3 2 116.50 104.35 6.00 o -3 -3 2 744.56 752.38 10.89 o -2 -3 2 48.76 53.22 4.37 o -1 -3 2 38.10 45.66 5.67 o 0 -3 2 556.46 579.43 11.23 o 1 -3 2 3536.90 3310.64 202.39 o 2 -3 2 1320.86 1389.05 56.82 o 3 -3 2 1214.03 1306.61 23.18 o 4 -3 2 1577.31 1568.25 21.09 o 5 -3 2 1155.68 1092.85 15.39 o 6 -3 2 54.74 60.49 5.48 o 7 -3 2 398.71 415.79 11.11 o -5 -2 2 437.77 428.53 8.56 o -4 -2 2 1927.07 1927.31 26.44 o -3 -2 2 843.75 843.68 12.21 o -2 -2 2 63.14 71.82 5.42 o -1 -2 2 688.03 742.16 13.86 o 0 -2 2 7338.93 8423.31 105.79 o 1 -2 2 1.83 7.27 11.84 o 2 -2 2 365.05 422.62 10.08 o 3 -2 2 83.31 90.49 6.70 o 4 -2 2 45.85 49.16 5.13 o 5 -2 2 1355.35 1235.99 17.54 o 6 -2 2 1073.84 1041.48 22.69 o 7 -2 2 22.57 21.07 4.59 o -6 -1 2 47.41 41.32 4.97 o -5 -1 2 1.93 3.70 4.06 o -4 -1 2 73.91 74.07 4.36 o -3 -1 2 721.64 724.65 11.34 o -2 -1 2 1247.88 1099.01 16.04 o -1 -1 2 4920.06 4536.46 108.65 o 0 -1 2 27.04 27.97 10.88 o 1 -1 2 15731.84 16588.50 214.13 o 2 -1 2 2833.48 3152.75 53.41 o 3 -1 2 1657.08 1629.42 23.17 o 4 -1 2 316.49 333.04 7.23 o 5 -1 2 924.07 875.67 16.98 o 6 -1 2 109.13 127.85 10.55 o 7 -1 2 29.97 15.25 7.24 o -6 0 2 1356.49 1236.41 19.05 o -5 0 2 391.48 339.71 6.86 o -4 0 2 1987.31 1822.20 25.72 o -3 0 2 1107.88 1126.97 13.32 o -2 0 2 163.23 115.38 5.60 o -1 0 2 501.47 486.40 9.72 o 0 0 2 491.06 339.50 21.44 o 1 0 2 1122.53 1436.85 30.15 o 2 0 2 987.49 1055.60 20.08 o 3 0 2 758.89 769.04 14.58 o 4 0 2 583.17 611.96 10.28 o 5 0 2 235.51 203.22 9.14 o 6 0 2 940.20 951.36 22.92 o -7 1 2 85.93 71.89 5.40 o -6 1 2 1.85 2.03 4.11 o -5 1 2 1663.28 1535.99 21.37 o -4 1 2 311.55 340.37 6.57 o -3 1 2 1694.29 1571.08 23.31 o -2 1 2 245.30 215.43 6.42 o -1 1 2 13938.72 19199.36 261.87 o 0 1 2 309.09 337.66 12.88 o 1 1 2 1741.29 1657.82 44.25 o 2 1 2 1014.42 1098.39 20.04 o 3 1 2 2955.59 2934.29 44.39 o 4 1 2 44.71 48.05 4.29 o 5 1 2 329.81 315.66 7.61 o 6 1 2 29.60 26.82 6.11 o -7 2 2 113.15 88.06 4.87 o -6 2 2 1350.10 1294.70 19.63 o -5 2 2 654.37 629.51 8.27 o -4 2 2 182.24 173.50 4.91 o -3 2 2 18.82 20.69 4.50 o -2 2 2 460.60 516.77 9.98 o -1 2 2 39.15 24.07 11.44 o 0 2 2 964.55 1279.91 25.26 o 1 2 2 291.52 350.90 8.67 o 2 2 2 41.98 86.75 9.72 o 3 2 2 1339.36 1322.50 22.02 o 4 2 2 908.07 940.55 13.89 o 5 2 2 215.97 215.46 6.39 o -7 3 2 39.81 43.37 5.58 o -6 3 2 14.78 10.25 5.99 o -5 3 2 180.57 183.48 4.71 o -4 3 2 1846.19 2005.37 21.85 o -3 3 2 2095.45 2369.00 25.32 o -2 3 2 170.87 321.59 49.36 o -1 3 2 4156.89 3295.65 46.34 o 0 3 2 717.31 658.33 12.81 o 1 3 2 2242.72 2838.57 31.86 o 2 3 2 135.10 138.45 6.90 o 3 3 2 1459.31 1526.85 24.14 o 4 3 2 54.90 56.93 4.82 o 5 3 2 95.70 79.02 4.71 o -7 4 2 464.29 478.25 9.72 o -6 4 2 516.12 422.17 9.37 o -5 4 2 232.30 246.35 6.46 o -4 4 2 671.07 738.51 9.27 o -3 4 2 173.85 192.10 7.45 o -2 4 2 120.09 129.76 7.00 o -1 4 2 15.68 8.54 7.25 o 0 4 2 506.92 495.76 11.91 o 1 4 2 320.74 390.98 9.30 o 2 4 2 1047.75 1114.03 15.33 o 3 4 2 176.02 184.56 6.73 o 4 4 2 574.02 552.52 10.17 o -7 5 2 343.14 409.86 10.60 o -6 5 2 212.53 233.22 6.46 o -5 5 2 1015.25 1128.34 17.86 o -4 5 2 412.11 472.70 9.89 o -3 5 2 3304.73 3032.55 91.15 o -2 5 2 268.71 250.11 11.00 o -1 5 2 456.74 413.98 14.00 o 0 5 2 229.08 219.73 12.49 o 1 5 2 796.74 828.79 17.98 o 2 5 2 36.33 44.46 7.33 o 3 5 2 15.12 16.30 6.75 o -7 6 2 383.12 305.77 17.37 o -6 6 2 317.40 315.94 8.63 o -5 6 2 5.10 2.63 5.21 o -4 6 2 65.32 65.53 6.67 o -3 6 2 230.27 220.19 7.87 o -2 6 2 285.98 278.47 8.06 o -1 6 2 228.09 220.70 9.27 o 0 6 2 319.32 331.23 22.12 o 1 6 2 28.93 27.68 7.66 o 2 6 2 547.35 613.10 16.49 o -6 7 2 228.68 217.66 7.86 o -5 7 2 1004.15 919.85 19.14 o -4 7 2 89.93 108.55 7.78 o -3 7 2 538.80 558.58 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