#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201602.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_2201602_Fobs loop_ _publ_author_name 'Millard, Jeffrey W.' 'Myrdal, Paul B.' _publ_section_title ; Anhydrous beclomethasone dipropionate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o712 _journal_page_last o714 _journal_volume 58 _journal_year 2002 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.1239 _cell_length_b 14.1289 _cell_length_c 14.8381 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.8206 _[local]_cod_data_source_file om6090Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jm01s in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 23996.92 23774.95 575.02 o 4 0 0 30613.05 32070.27 679.45 o 6 0 0 5236.15 5759.97 125.43 o 8 0 0 2.09 3.48 7.46 o 10 0 0 3291.56 3315.06 119.63 o 12 0 0 3.44 0.40 9.46 o 14 0 0 1210.22 1256.00 53.14 o 1 1 0 16577.77 17345.16 421.12 o 2 1 0 2036.23 1875.73 31.02 o 3 1 0 8456.84 8592.95 138.21 o 4 1 0 1382.76 1363.46 22.26 o 5 1 0 245.87 204.58 6.90 o 6 1 0 2600.05 2431.80 43.32 o 7 1 0 10.29 3.23 2.38 o 8 1 0 1611.52 1598.99 32.09 o 9 1 0 333.26 344.73 10.98 o 10 1 0 0.00 -4.77 4.77 o 11 1 0 1324.81 1359.96 30.01 o 12 1 0 915.47 896.53 26.07 o 13 1 0 154.19 182.96 11.37 o 14 1 0 74.71 98.91 15.42 o 0 2 0 1385.73 1412.60 35.78 o 1 2 0 15633.15 17099.56 308.44 o 2 2 0 75.86 88.93 3.11 o 3 2 0 707.27 675.63 17.59 o 4 2 0 2555.79 2622.73 44.01 o 5 2 0 1510.20 1585.35 28.04 o 6 2 0 5474.21 5546.14 91.14 o 7 2 0 0.61 -0.52 3.62 o 8 2 0 566.32 556.28 13.10 o 9 2 0 1666.87 1653.15 33.71 o 10 2 0 80.84 83.73 6.61 o 11 2 0 443.30 453.11 14.11 o 12 2 0 96.27 103.14 8.75 o 13 2 0 418.07 445.50 16.92 o 14 2 0 37.02 30.60 9.46 o 1 3 0 1367.09 1480.70 23.95 o 2 3 0 207.79 197.63 8.69 o 3 3 0 1449.74 1579.05 28.39 o 4 3 0 2547.37 2558.64 43.31 o 5 3 0 19643.97 21553.95 345.29 o 6 3 0 2728.66 2943.60 50.40 o 7 3 0 340.65 302.07 9.57 o 8 3 0 171.30 156.05 6.62 o 9 3 0 2689.25 2682.48 51.53 o 10 3 0 1508.47 1550.03 32.79 o 11 3 0 77.33 87.01 7.77 o 12 3 0 360.28 347.89 24.47 o 13 3 0 364.68 377.21 15.78 o 14 3 0 39.32 48.52 10.17 o 0 4 0 259.38 244.29 13.44 o 1 4 0 565.41 565.83 17.74 o 2 4 0 91.20 106.09 3.62 o 3 4 0 8192.24 8940.73 144.51 o 4 4 0 4.13 6.12 2.03 o 5 4 0 2132.43 2144.98 37.46 o 6 4 0 644.65 650.89 14.81 o 7 4 0 2062.72 2045.00 42.32 o 8 4 0 8.01 9.80 3.60 o 9 4 0 410.14 433.29 11.92 o 10 4 0 21.71 28.28 6.12 o 11 4 0 1.84 0.66 5.02 o 12 4 0 1363.25 1416.97 35.20 o 13 4 0 266.51 253.73 13.29 o 14 4 0 216.10 230.45 13.77 o 1 5 0 3986.43 4479.18 73.78 o 2 5 0 673.98 769.39 16.55 o 3 5 0 3691.32 4184.87 76.27 o 4 5 0 2190.78 2385.57 39.33 o 5 5 0 333.32 308.15 8.91 o 6 5 0 10.09 5.75 3.03 o 7 5 0 143.86 142.92 6.44 o 8 5 0 1017.99 1070.11 22.05 o 9 5 0 168.03 157.65 8.08 o 10 5 0 323.68 322.85 18.79 o 11 5 0 558.62 566.86 19.51 o 12 5 0 36.30 44.43 8.24 o 13 5 0 473.61 491.25 18.40 o 14 5 0 7.07 13.75 12.16 o 0 6 0 3180.11 3408.42 75.83 o 1 6 0 227.64 231.83 9.01 o 2 6 0 2050.29 2120.42 34.58 o 3 6 0 837.08 980.93 19.88 o 4 6 0 0.20 3.04 2.40 o 5 6 0 30.53 14.96 3.19 o 6 6 0 7811.64 8264.96 135.62 o 7 6 0 462.93 426.80 11.48 o 8 6 0 70.13 63.06 5.97 o 9 6 0 136.20 141.61 8.02 o 10 6 0 26.60 34.26 6.67 o 11 6 0 560.45 551.12 18.21 o 12 6 0 269.39 254.89 12.90 o 13 6 0 60.90 58.72 9.47 o 1 7 0 1437.78 1525.95 25.96 o 2 7 0 1466.74 1586.20 34.21 o 3 7 0 3041.49 3316.24 53.11 o 4 7 0 2942.87 3349.70 57.40 o 5 7 0 1597.92 1666.39 28.82 o 6 7 0 46.88 53.38 4.83 o 7 7 0 51.32 55.13 6.00 o 8 7 0 17.33 25.45 5.51 o 9 7 0 5.99 6.03 4.33 o 10 7 0 435.11 412.54 13.89 o 11 7 0 490.10 490.30 17.29 o 12 7 0 959.54 936.70 26.88 o 13 7 0 0.88 -3.19 7.17 o 0 8 0 511.57 567.24 16.66 o 1 8 0 163.78 155.38 5.44 o 2 8 0 129.73 124.29 5.08 o 3 8 0 29.92 42.28 3.98 o 4 8 0 503.12 621.17 13.30 o 5 8 0 3.66 2.39 2.94 o 6 8 0 239.73 224.01 8.97 o 7 8 0 11.24 7.56 5.09 o 8 8 0 197.54 169.53 8.58 o 9 8 0 297.08 279.68 11.29 o 10 8 0 203.19 189.77 9.92 o 11 8 0 10.75 20.10 8.44 o 12 8 0 120.09 157.01 26.52 o 13 8 0 560.53 562.61 24.78 o 1 9 0 1014.22 1072.52 23.61 o 2 9 0 155.69 157.89 7.32 o 3 9 0 1918.15 1962.68 42.76 o 4 9 0 217.65 235.70 8.15 o 5 9 0 563.97 709.56 19.58 o 6 9 0 221.08 225.94 10.28 o 7 9 0 484.06 515.02 16.60 o 8 9 0 70.93 79.62 7.71 o 9 9 0 157.09 155.51 9.91 o 10 9 0 268.65 254.94 12.64 o 11 9 0 706.80 725.48 25.27 o 12 9 0 97.56 103.71 11.89 o 0 10 0 100.90 124.17 10.04 o 1 10 0 939.59 981.10 22.62 o 2 10 0 110.51 112.25 6.86 o 3 10 0 2.22 -2.33 4.26 o 4 10 0 183.77 185.58 9.48 o 5 10 0 508.40 537.22 18.92 o 6 10 0 2596.05 2451.88 87.24 o 7 10 0 115.92 112.47 12.42 o 8 10 0 12.43 29.17 7.44 o 9 10 0 49.07 38.12 8.16 o 10 10 0 450.68 484.83 20.03 o 11 10 0 2.51 17.69 9.36 o 12 10 0 9.41 -13.98 21.04 o 1 11 0 1.02 6.14 4.51 o 2 11 0 73.34 63.47 6.22 o 3 11 0 9.83 -2.70 4.83 o 4 11 0 197.95 200.09 11.24 o 5 11 0 921.18 867.07 26.81 o 6 11 0 19.99 20.94 7.04 o 7 11 0 64.85 50.57 8.17 o 8 11 0 52.79 62.63 8.94 o 9 11 0 56.62 64.72 9.31 o 10 11 0 78.18 71.61 10.65 o 11 11 0 0.88 -0.20 8.63 o 0 12 0 2212.99 2276.40 65.87 o 1 12 0 342.61 352.08 12.56 o 2 12 0 0.06 4.84 4.36 o 3 12 0 504.79 507.24 17.20 o 4 12 0 266.09 275.56 13.91 o 5 12 0 598.38 551.10 20.42 o 6 12 0 459.64 442.81 18.37 o 7 12 0 803.82 833.84 31.27 o 8 12 0 275.11 286.26 15.22 o 9 12 0 175.93 150.56 12.21 o 10 12 0 274.75 267.99 16.16 o 1 13 0 55.08 39.55 6.67 o 2 13 0 137.52 131.28 9.83 o 3 13 0 38.78 40.84 8.12 o 4 13 0 88.15 97.03 9.56 o 5 13 0 2149.78 2038.99 53.05 o 6 13 0 651.06 634.63 28.78 o 7 13 0 15.12 18.94 8.60 o 8 13 0 155.24 148.41 12.72 o 9 13 0 253.60 255.67 15.80 o 0 14 0 116.04 87.97 13.77 o 1 14 0 20.16 14.64 7.29 o 2 14 0 178.05 150.75 10.66 o 3 14 0 12.90 11.10 8.01 o 4 14 0 729.97 751.22 26.32 o 5 14 0 349.14 377.91 17.96 o 6 14 0 1.90 21.87 9.22 o 7 14 0 390.78 384.81 18.89 o 8 14 0 78.53 85.98 11.46 o 1 15 0 491.13 472.91 22.73 o 2 15 0 1.80 6.07 6.79 o 3 15 0 508.53 483.61 20.91 o 4 15 0 146.57 150.66 13.19 o 5 15 0 643.26 729.47 26.75 o 6 15 0 117.99 113.75 11.98 o 7 15 0 150.44 134.88 13.44 o 0 16 0 1813.41 1789.79 72.06 o 1 16 0 426.85 398.61 19.07 o 2 16 0 181.69 137.42 14.19 o 3 16 0 677.16 644.13 25.34 o 4 16 0 17.22 16.31 10.06 o 5 16 0 43.12 49.28 11.29 o 1 17 0 20.03 13.90 10.68 o 2 17 0 391.88 406.24 44.94 o 1 0 1 2603.28 2490.85 40.57 o 2 0 1 96.65 111.83 3.19 o 3 0 1 19576.89 19032.25 303.98 o 4 0 1 1818.13 1665.71 37.78 o 5 0 1 5673.52 5640.62 86.64 o 6 0 1 1500.15 1536.21 29.30 o 7 0 1 444.50 411.85 11.29 o 8 0 1 186.80 153.42 6.88 o 9 0 1 835.58 834.59 19.57 o 10 0 1 2.05 6.23 4.66 o 11 0 1 8.10 12.79 5.11 o 12 0 1 175.23 170.89 15.27 o 13 0 1 428.21 447.32 16.88 o 14 0 1 625.33 646.77 29.00 o -14 1 1 162.15 190.17 36.58 o -13 1 1 15.22 16.05 9.00 o -12 1 1 3.44 -4.20 4.20 o -11 1 1 121.73 123.22 7.84 o -10 1 1 530.32 529.24 14.86 o -9 1 1 141.33 138.71 7.16 o -8 1 1 946.98 940.72 20.55 o -7 1 1 909.79 844.25 15.81 o -6 1 1 3404.31 3224.50 54.36 o -5 1 1 476.63 467.66 14.25 o -4 1 1 5892.04 5780.48 88.91 o -3 1 1 5938.67 5769.40 78.61 o -2 1 1 659.39 601.46 9.99 o -1 1 1 2015.81 2016.42 35.14 o 0 1 1 319.95 320.68 8.70 o 1 1 1 2052.40 2062.28 31.32 o 2 1 1 639.52 604.73 10.82 o 3 1 1 5858.97 5726.56 93.17 o 4 1 1 5892.85 5888.78 101.49 o 5 1 1 482.72 462.60 10.02 o 6 1 1 3351.60 3231.99 64.86 o 7 1 1 879.22 833.79 17.00 o 8 1 1 943.19 901.53 18.82 o 9 1 1 149.32 138.24 7.11 o 10 1 1 554.14 533.24 14.83 o 11 1 1 115.14 111.54 7.72 o 12 1 1 3.19 4.96 5.79 o 13 1 1 13.41 15.34 8.00 o 14 1 1 172.22 212.95 15.00 o -14 2 1 46.46 31.59 28.32 o -13 2 1 92.82 118.12 10.08 o -12 2 1 25.41 25.27 7.27 o -11 2 1 128.60 121.37 8.09 o -10 2 1 127.74 128.23 7.54 o -9 2 1 612.49 618.29 16.02 o -8 2 1 799.73 759.95 18.51 o -7 2 1 835.47 840.86 18.31 o -6 2 1 242.47 233.56 6.31 o -5 2 1 2605.07 2746.78 46.61 o -4 2 1 2729.03 2657.15 42.25 o -3 2 1 4116.05 4102.12 63.08 o -2 2 1 9056.66 9296.76 152.21 o -1 2 1 11717.26 12312.15 366.75 o 0 2 1 739.78 758.90 15.95 o 1 2 1 11611.71 12574.83 159.88 o 2 2 1 9069.65 9525.66 141.94 o 3 2 1 4075.23 4099.61 68.52 o 4 2 1 2765.25 2727.69 51.65 o 5 2 1 2586.61 2780.18 46.75 o 6 2 1 254.90 262.62 7.17 o 7 2 1 825.03 814.23 16.85 o 8 2 1 810.58 761.72 16.43 o 9 2 1 637.11 627.02 15.99 o 10 2 1 121.54 116.09 7.43 o 11 2 1 119.95 119.30 8.49 o 12 2 1 25.15 3.69 6.33 o 13 2 1 88.74 89.54 9.49 o 14 2 1 43.59 56.76 11.73 o -14 3 1 88.94 122.70 16.35 o -13 3 1 112.71 122.81 10.19 o -12 3 1 76.00 75.05 8.42 o -11 3 1 146.42 154.72 10.56 o -10 3 1 192.81 189.52 10.20 o -9 3 1 440.56 453.31 13.09 o -8 3 1 2572.90 2653.22 66.13 o -7 3 1 928.33 928.33 18.89 o -6 3 1 146.23 171.06 6.14 o -5 3 1 2837.94 3101.94 48.97 o -4 3 1 1390.76 1460.28 24.06 o -3 3 1 355.45 344.26 10.23 o -2 3 1 6810.66 7388.95 156.64 o -1 3 1 554.84 554.75 35.04 o 0 3 1 601.17 651.45 12.87 o 1 3 1 579.19 589.87 9.10 o 2 3 1 6887.16 7632.11 107.65 o 3 3 1 381.38 365.62 9.83 o 4 3 1 1396.48 1441.06 28.97 o 5 3 1 2837.12 3087.83 52.17 o 6 3 1 144.50 167.98 5.94 o 7 3 1 879.09 940.32 18.86 o 8 3 1 2537.14 2651.07 53.24 o 9 3 1 440.93 445.10 12.95 o 10 3 1 194.35 205.49 10.07 o 11 3 1 137.52 142.94 9.27 o 12 3 1 70.59 70.40 8.24 o 13 3 1 104.63 102.13 9.91 o 14 3 1 90.44 118.18 13.29 o -14 4 1 27.36 12.54 10.19 o -13 4 1 6.66 22.90 8.79 o -12 4 1 434.94 417.85 15.84 o -11 4 1 761.89 782.84 21.99 o -10 4 1 10.25 12.07 4.96 o -9 4 1 1844.18 1751.19 33.43 o -8 4 1 24.15 31.38 4.78 o -7 4 1 172.26 165.18 6.53 o -6 4 1 694.34 685.71 14.76 o -5 4 1 127.96 92.49 3.86 o -4 4 1 175.26 151.11 4.74 o -3 4 1 25.36 26.59 2.58 o -2 4 1 1311.48 1283.37 26.15 o -1 4 1 5827.78 6880.68 177.02 o 0 4 1 212.11 213.49 8.00 o 1 4 1 5811.46 6703.96 95.27 o 2 4 1 1328.39 1276.34 20.68 o 3 4 1 22.38 19.90 2.45 o 4 4 1 184.65 165.79 5.27 o 5 4 1 124.20 84.02 4.30 o 6 4 1 714.03 695.40 14.65 o 7 4 1 176.32 168.08 6.51 o 8 4 1 28.21 35.57 5.26 o 9 4 1 1875.96 1772.40 36.16 o 10 4 1 11.94 12.58 5.46 o 11 4 1 750.44 754.64 21.90 o 12 4 1 423.37 430.13 16.09 o 13 4 1 6.89 2.41 10.47 o 14 4 1 30.71 18.05 11.21 o -14 5 1 205.62 237.80 16.49 o -13 5 1 32.67 44.70 11.99 o -12 5 1 479.95 461.12 16.94 o -11 5 1 113.39 106.26 8.89 o -10 5 1 774.24 795.38 22.10 o -9 5 1 887.49 878.45 19.39 o -8 5 1 958.20 955.83 29.76 o -7 5 1 665.19 682.27 15.23 o -6 5 1 853.12 818.81 21.57 o -5 5 1 764.64 779.57 15.53 o -4 5 1 57.96 49.49 3.43 o -3 5 1 9105.11 10296.84 184.84 o -2 5 1 439.50 531.38 16.06 o -1 5 1 1367.02 1478.11 28.76 o 0 5 1 5778.68 6609.73 125.81 o 1 5 1 1354.53 1497.73 27.27 o 2 5 1 431.41 531.49 10.77 o 3 5 1 9114.65 10204.72 161.81 o 4 5 1 50.55 38.89 3.59 o 5 5 1 740.87 788.67 15.95 o 6 5 1 811.93 812.01 18.95 o 7 5 1 653.42 660.35 14.99 o 8 5 1 943.39 962.43 22.00 o 9 5 1 868.65 859.71 25.55 o 10 5 1 784.13 803.50 22.11 o 11 5 1 120.23 129.65 9.14 o 12 5 1 486.00 466.79 16.94 o 13 5 1 33.58 47.14 8.93 o 14 5 1 211.02 245.69 17.18 o -13 6 1 89.16 90.36 10.47 o -12 6 1 116.29 125.61 10.03 o -11 6 1 487.14 499.09 17.29 o -10 6 1 320.84 313.24 12.68 o -9 6 1 194.37 195.53 8.95 o -8 6 1 925.62 860.04 19.06 o -7 6 1 361.43 362.56 10.30 o -6 6 1 335.39 314.83 11.49 o -5 6 1 139.09 159.50 5.73 o -4 6 1 1737.04 1736.17 31.47 o -3 6 1 2830.79 3283.15 54.76 o -2 6 1 1103.94 1154.54 23.85 o -1 6 1 135.79 125.68 5.33 o 0 6 1 1172.87 1241.93 22.93 o 1 6 1 129.37 124.68 4.06 o 2 6 1 1097.85 1179.41 20.63 o 3 6 1 2796.76 3158.37 48.85 o 4 6 1 1751.96 1754.50 27.75 o 5 6 1 136.57 169.83 5.62 o 6 6 1 330.73 329.95 9.25 o 7 6 1 359.87 341.86 10.92 o 8 6 1 922.31 877.57 20.73 o 9 6 1 188.64 181.84 8.81 o 10 6 1 319.30 293.55 12.32 o 11 6 1 490.87 517.25 17.46 o 12 6 1 106.18 93.21 9.68 o 13 6 1 94.54 119.33 14.32 o -13 7 1 202.53 222.41 13.43 o -12 7 1 584.47 613.38 20.51 o -11 7 1 12.93 8.74 6.26 o -10 7 1 597.91 582.16 17.45 o -9 7 1 27.93 26.60 5.95 o -8 7 1 833.87 752.42 18.96 o -7 7 1 304.10 303.32 9.73 o -6 7 1 648.09 635.70 14.82 o -5 7 1 664.74 726.36 17.19 o -4 7 1 1807.22 1810.46 33.53 o -3 7 1 2297.95 2463.68 39.89 o -2 7 1 859.57 955.71 17.78 o -1 7 1 148.69 184.38 8.56 o 0 7 1 79.62 93.03 4.91 o 1 7 1 137.84 170.32 5.08 o 2 7 1 857.65 979.62 19.01 o 3 7 1 2319.06 2385.80 45.22 o 4 7 1 1834.61 1856.18 34.26 o 5 7 1 682.63 734.99 18.61 o 6 7 1 632.59 637.24 14.89 o 7 7 1 311.78 303.02 10.35 o 8 7 1 833.97 734.56 22.72 o 9 7 1 28.54 32.25 6.02 o 10 7 1 580.06 564.23 20.08 o 11 7 1 10.94 2.60 6.89 o 12 7 1 590.89 580.72 20.06 o 13 7 1 205.19 184.46 26.91 o -13 8 1 5.86 8.89 9.99 o -12 8 1 45.51 33.13 11.82 o -11 8 1 197.87 200.43 11.98 o -10 8 1 36.75 26.52 7.02 o -9 8 1 2389.57 2352.41 48.15 o -8 8 1 1.22 14.09 5.55 o -7 8 1 414.46 376.59 13.22 o -6 8 1 564.23 516.38 19.72 o -5 8 1 2282.96 2279.52 49.57 o -4 8 1 198.84 197.83 7.09 o -3 8 1 643.66 680.49 14.03 o -2 8 1 3183.09 3530.03 57.27 o -1 8 1 2344.00 2401.96 47.08 o 0 8 1 8.52 3.56 2.75 o 1 8 1 2355.55 2487.78 40.25 o 2 8 1 3164.41 3604.50 61.10 o 3 8 1 656.83 674.55 16.41 o 4 8 1 202.27 199.67 6.65 o 5 8 1 2287.88 2269.10 38.56 o 6 8 1 557.89 522.15 13.39 o 7 8 1 402.87 361.34 11.14 o 8 8 1 0.73 -3.79 3.79 o 9 8 1 2393.93 2390.38 66.68 o 10 8 1 35.58 34.23 7.24 o 11 8 1 183.08 197.29 12.89 o 12 8 1 43.02 29.50 11.86 o 13 8 1 6.73 8.20 9.68 o -12 9 1 295.79 305.30 18.55 o -11 9 1 653.52 702.79 45.53 o -10 9 1 49.75 31.87 8.77 o -9 9 1 726.92 751.39 29.17 o -8 9 1 28.40 32.10 7.15 o -7 9 1 672.33 666.09 28.70 o -6 9 1 318.32 305.38 20.88 o -5 9 1 98.52 123.96 7.07 o -4 9 1 42.16 32.22 4.46 o -3 9 1 1438.80 1437.83 25.90 o -2 9 1 1312.38 1390.38 24.86 o -1 9 1 349.66 338.37 10.59 o 0 9 1 127.43 125.97 5.99 o 1 9 1 358.51 346.45 9.11 o 2 9 1 1292.04 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