#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013165.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_2013165_Fobs loop_ _publ_author_name 'Gossman, William L.' 'Wilson, Scott R.' 'Oldfield, Eric' _publ_section_title ; Three hydrates of the bisphosphonate risedronate, consisting of one molecular and two ionic structures ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m33 _journal_page_last m36 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.996 _cell_angle_gamma 90.000 _cell_length_a 7.1219 _cell_length_b 10.6940 _cell_length_c 14.7098 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.7994 _[local]_cod_data_source_file gg1145Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p22na in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.62 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 3740.62 3894.20 136.37 o 4 0 0 79.31 102.30 14.20 o 6 0 0 4680.83 4752.65 420.04 o 8 0 0 556.91 488.40 74.88 o 1 1 0 689.35 743.03 22.07 o 2 1 0 4385.20 4406.15 108.70 o 3 1 0 5480.87 5568.00 138.29 o 4 1 0 94.56 91.18 10.20 o 5 1 0 1038.53 975.28 37.21 o 6 1 0 230.45 228.94 22.37 o 7 1 0 66.31 57.01 34.56 o 8 1 0 448.70 443.48 139.50 o 0 2 0 17571.02 18513.30 1141.57 o 1 2 0 9255.38 9010.34 218.67 o 2 2 0 544.84 453.68 18.14 o 3 2 0 4657.16 4574.82 114.49 o 4 2 0 321.52 321.65 15.08 o 5 2 0 1266.71 1233.30 43.45 o 6 2 0 73.45 55.37 25.04 o 7 2 0 195.14 215.24 37.68 o 8 2 0 786.82 784.68 63.59 o 1 3 0 3543.47 3551.93 99.25 o 2 3 0 1520.05 1493.70 40.28 o 3 3 0 1481.55 1394.89 44.05 o 4 3 0 13.79 27.97 12.18 o 5 3 0 578.44 552.58 27.91 o 6 3 0 3.12 -2.15 22.18 o 7 3 0 484.31 520.70 104.91 o 8 3 0 527.48 554.62 56.48 o 0 4 0 85.11 57.88 7.61 o 1 4 0 601.87 730.03 25.53 o 2 4 0 147.19 177.48 13.40 o 3 4 0 1063.49 1105.49 37.17 o 4 4 0 0.14 4.82 17.55 o 5 4 0 65.77 53.93 16.72 o 6 4 0 331.63 421.56 28.51 o 7 4 0 174.00 179.93 40.39 o 8 4 0 38.95 131.02 67.19 o 1 5 0 1.42 7.78 8.78 o 2 5 0 3165.11 3254.29 115.54 o 3 5 0 911.34 871.61 39.02 o 4 5 0 328.65 318.92 19.47 o 5 5 0 104.12 74.54 27.00 o 6 5 0 64.00 44.64 28.58 o 7 5 0 144.03 135.51 43.29 o 8 5 0 599.72 612.31 87.70 o 0 6 0 2772.62 3337.11 161.20 o 1 6 0 594.68 572.52 24.92 o 2 6 0 2276.31 2364.71 78.54 o 3 6 0 193.43 196.35 23.90 o 4 6 0 3018.60 2960.32 100.52 o 5 6 0 1535.75 1576.28 63.78 o 6 6 0 5.90 20.18 29.48 o 7 6 0 884.51 947.45 83.00 o 1 7 0 1073.40 1108.02 39.61 o 2 7 0 2018.25 2040.29 66.67 o 3 7 0 559.21 579.11 31.88 o 4 7 0 824.28 773.13 40.78 o 5 7 0 304.88 353.74 36.96 o 6 7 0 24.73 46.09 31.70 o 7 7 0 747.77 696.05 92.85 o 0 8 0 746.07 802.23 59.49 o 1 8 0 1442.16 1671.79 66.85 o 2 8 0 440.93 459.18 33.69 o 3 8 0 605.22 585.16 35.18 o 4 8 0 5629.74 5449.97 178.12 o 5 8 0 45.01 113.50 31.18 o 6 8 0 142.95 110.40 36.08 o 1 9 0 1460.96 1483.51 79.68 o 2 9 0 304.64 326.04 32.45 o 3 9 0 120.58 156.52 32.90 o 4 9 0 229.37 170.27 33.82 o 5 9 0 1101.26 1067.84 69.97 o 6 9 0 16.14 55.93 39.38 o 0 10 0 3.43 12.84 35.31 o 1 10 0 18.17 -41.83 41.83 o 2 10 0 133.18 87.45 33.83 o 3 10 0 13.73 40.87 35.60 o 4 10 0 722.03 584.43 47.09 o 5 10 0 6.42 52.09 44.40 o 1 11 0 52.11 69.65 38.41 o 2 11 0 232.79 224.04 42.23 o 3 11 0 0.91 -15.10 43.05 o 4 11 0 286.42 252.18 59.38 o 0 12 0 59.55 191.05 103.05 o 1 12 0 39.15 147.89 47.48 o 2 12 0 13.79 16.44 47.77 o 3 12 0 28.87 -49.12 49.12 o 1 13 0 32.89 -17.70 69.62 o 2 13 0 831.40 1088.87 82.00 o -7 0 1 7.31 -47.39 47.39 o -5 0 1 6.33 -16.61 16.61 o -3 0 1 2608.84 2591.58 94.41 o -1 0 1 6359.11 5427.97 194.43 o 1 0 1 1886.61 1890.83 69.64 o 3 0 1 39.12 75.82 10.81 o 5 0 1 1514.63 1498.77 63.68 o 7 0 1 9.03 -48.61 48.61 o -8 1 1 92.81 10.36 41.99 o -7 1 1 359.00 365.14 42.27 o -6 1 1 3850.39 3654.39 118.95 o -5 1 1 0.07 -13.85 13.85 o -4 1 1 554.75 551.22 22.50 o -3 1 1 710.01 800.84 24.98 o -2 1 1 1455.41 1393.96 36.85 o -1 1 1 325.52 316.62 11.65 o 0 1 1 2512.93 2746.28 75.48 o 1 1 1 320.20 336.46 16.58 o 2 1 1 15592.19 16456.35 397.83 o 3 1 1 4477.73 4830.51 120.39 o 4 1 1 842.19 851.35 28.56 o 5 1 1 7.57 2.51 13.81 o 6 1 1 406.04 373.19 37.42 o 7 1 1 48.68 28.00 34.57 o 8 1 1 103.87 52.92 44.53 o -8 2 1 191.46 115.95 45.15 o -7 2 1 11.38 13.18 34.26 o -6 2 1 24.92 -2.51 18.66 o -5 2 1 190.73 233.86 18.79 o -4 2 1 23.83 6.25 8.95 o -3 2 1 1511.45 1356.12 42.26 o -2 2 1 1578.97 1738.98 49.94 o -1 2 1 384.04 419.71 14.54 o 0 2 1 6217.07 5800.03 141.25 o 1 2 1 1240.55 1221.53 41.84 o 2 2 1 734.33 678.38 22.43 o 3 2 1 2084.30 2060.55 54.33 o 4 2 1 336.89 359.49 17.24 o 5 2 1 731.01 698.78 31.10 o 6 2 1 555.87 525.46 35.32 o 7 2 1 17.49 15.36 34.74 o 8 2 1 118.59 47.91 44.15 o -8 3 1 133.90 109.68 45.08 o -7 3 1 768.38 664.35 85.94 o -6 3 1 34.26 15.95 19.20 o -5 3 1 260.21 301.14 27.00 o -4 3 1 448.10 527.08 25.55 o -3 3 1 2428.29 2378.80 68.56 o -2 3 1 2831.01 2832.57 78.79 o -1 3 1 699.59 609.43 18.67 o 0 3 1 3.87 9.45 4.12 o 1 3 1 139.66 96.67 6.47 o 2 3 1 3636.41 3807.18 95.33 o 3 3 1 172.36 156.72 13.83 o 4 3 1 1399.07 1443.99 47.16 o 5 3 1 1206.22 1182.05 43.23 o 6 3 1 916.71 875.97 67.19 o 7 3 1 0.26 -35.22 35.22 o 8 3 1 160.77 206.29 79.03 o -8 4 1 503.77 635.53 87.01 o -7 4 1 52.10 -1.00 32.47 o -6 4 1 330.72 363.54 41.87 o -5 4 1 127.15 145.93 18.69 o -4 4 1 1661.22 1686.01 53.76 o -3 4 1 365.34 372.66 18.19 o -2 4 1 288.28 232.75 11.54 o -1 4 1 508.21 461.80 19.58 o 0 4 1 7342.40 7481.67 183.16 o 1 4 1 199.30 213.98 14.32 o 2 4 1 907.42 915.12 30.61 o 3 4 1 930.06 938.67 32.49 o 4 4 1 34.34 41.13 13.57 o 5 4 1 0.14 -0.62 18.83 o 6 4 1 742.60 680.01 41.83 o 7 4 1 427.34 452.22 49.74 o 8 4 1 414.75 493.22 80.81 o -8 5 1 4.55 -66.41 66.41 o -7 5 1 49.64 98.65 41.00 o -6 5 1 208.82 188.54 26.13 o -5 5 1 269.39 219.75 22.32 o -4 5 1 5.32 17.67 14.54 o -3 5 1 2445.69 2488.52 72.98 o -2 5 1 3853.86 3930.85 102.32 o -1 5 1 1391.55 1600.86 49.24 o 0 5 1 2841.13 2917.10 86.13 o 1 5 1 5175.27 5680.38 158.85 o 2 5 1 0.77 -10.09 10.09 o 3 5 1 483.51 495.35 22.22 o 4 5 1 1023.47 970.13 37.35 o 5 5 1 328.73 312.65 25.05 o 6 5 1 137.44 106.15 30.13 o 7 5 1 216.01 132.42 55.21 o -7 6 1 4.79 94.37 41.10 o -6 6 1 878.18 904.81 48.54 o -5 6 1 50.86 50.05 21.99 o -4 6 1 154.07 197.20 21.03 o -3 6 1 13.09 10.52 21.04 o -2 6 1 1218.23 1271.32 43.36 o -1 6 1 531.16 658.87 26.70 o 0 6 1 3801.94 4133.51 139.97 o 1 6 1 1205.56 1313.23 44.93 o 2 6 1 114.32 136.84 13.51 o 3 6 1 78.69 67.50 19.66 o 4 6 1 390.67 357.13 25.88 o 5 6 1 261.63 243.76 25.05 o 6 6 1 343.39 344.19 35.30 o 7 6 1 469.58 476.41 53.14 o -7 7 1 288.36 283.64 42.24 o -6 7 1 86.73 31.48 28.51 o -5 7 1 15.45 15.44 24.00 o -4 7 1 826.71 700.95 38.71 o -3 7 1 2353.08 2353.00 82.66 o -2 7 1 4100.94 4405.72 127.83 o -1 7 1 602.12 704.27 35.61 o 0 7 1 458.31 500.20 32.74 o 1 7 1 393.88 388.94 21.06 o 2 7 1 9.96 31.53 14.09 o 3 7 1 1522.04 1576.21 60.81 o 4 7 1 40.73 72.70 21.15 o 5 7 1 342.09 331.75 49.76 o 6 7 1 404.55 387.56 37.40 o 7 7 1 44.71 57.71 48.49 o -7 8 1 0.28 -44.67 55.74 o -6 8 1 740.82 680.36 47.57 o -5 8 1 513.58 520.49 35.62 o -4 8 1 19.64 21.57 23.03 o -3 8 1 0.06 1.46 20.01 o -2 8 1 3373.27 3553.96 146.25 o -1 8 1 6.92 -12.98 18.54 o 0 8 1 693.54 654.69 37.23 o 1 8 1 386.48 453.91 29.44 o 2 8 1 378.12 378.68 43.25 o 3 8 1 7.80 15.24 20.97 o 4 8 1 709.95 737.35 43.39 o 5 8 1 90.11 59.57 30.59 o 6 8 1 388.39 362.83 46.91 o -6 9 1 18.84 46.69 85.44 o -5 9 1 656.51 674.76 70.90 o -4 9 1 168.71 122.61 33.32 o -3 9 1 142.52 132.55 30.82 o -2 9 1 3625.91 3543.48 148.06 o -1 9 1 81.19 81.27 22.66 o 0 9 1 457.00 465.35 31.41 o 1 9 1 461.90 521.68 74.28 o 2 9 1 1122.32 1036.50 62.96 o 3 9 1 165.19 222.67 32.56 o 4 9 1 730.08 717.83 64.75 o 5 9 1 69.57 40.57 45.16 o 6 9 1 5.53 -2.00 41.00 o -5 10 1 911.61 843.58 91.19 o -4 10 1 860.12 788.67 53.87 o -3 10 1 158.52 181.28 35.80 o -2 10 1 268.56 214.05 34.86 o -1 10 1 152.15 172.91 34.16 o 0 10 1 22.11 40.98 26.53 o 1 10 1 701.97 782.22 45.74 o 2 10 1 335.73 364.89 39.35 o 3 10 1 106.92 155.94 37.76 o 4 10 1 43.04 26.37 38.73 o 5 10 1 4.04 72.57 51.19 o -5 11 1 489.83 393.95 52.51 o -4 11 1 5.88 7.46 43.49 o -3 11 1 12.20 8.31 42.17 o -2 11 1 86.85 21.07 58.63 o -1 11 1 297.42 334.20 42.44 o 0 11 1 326.66 318.81 33.99 o 1 11 1 256.91 356.38 42.97 o 2 11 1 27.25 -0.59 40.91 o 3 11 1 0.29 -43.19 43.19 o 4 11 1 15.88 30.27 45.59 o -3 12 1 16.55 -24.82 49.43 o -2 12 1 7.08 49.23 48.23 o -1 12 1 9.48 23.28 46.22 o 0 12 1 154.77 183.04 47.36 o 1 12 1 76.59 70.61 76.39 o 2 12 1 1040.30 1365.73 88.40 o 3 12 1 51.50 113.71 67.98 o -2 13 1 6.43 11.03 57.00 o -1 13 1 274.04 318.33 56.86 o 0 13 1 97.46 14.94 87.91 o 1 13 1 430.63 562.61 64.84 o -8 0 2 597.73 764.60 87.32 o -6 0 2 88.86 51.84 28.89 o -4 0 2 195.02 203.93 17.02 o -2 0 2 13549.65 12577.42 430.84 o 0 0 2 1569.05 1651.55 58.26 o 2 0 2 9689.25 10144.27 348.77 o 4 0 2 1329.19 1224.50 52.15 o 6 0 2 1565.56 1284.95 99.20 o 8 0 2 7.22 -11.53 61.57 o -8 1 2 0.09 -39.94 39.94 o -7 1 2 160.32 120.80 26.60 o -6 1 2 121.08 154.27 22.07 o -5 1 2 584.31 557.48 26.40 o -4 1 2 4.22 3.04 9.21 o -3 1 2 2444.17 2286.22 59.26 o -2 1 2 220.67 255.79 10.94 o -1 1 2 1986.47 1944.14 48.87 o 0 1 2 735.72 691.34 25.80 o 1 1 2 9137.50 9173.59 262.46 o 2 1 2 417.56 426.78 15.58 o 3 1 2 2050.41 2043.50 54.19 o 4 1 2 2164.39 2209.43 59.82 o 5 1 2 220.24 258.08 29.75 o 6 1 2 125.56 147.84 43.26 o 7 1 2 330.14 324.88 42.08 o 8 1 2 6.65 31.62 54.47 o -8 2 2 1568.48 1637.54 106.97 o -7 2 2 262.26 263.42 29.50 o -6 2 2 0.04 -12.13 20.44 o -5 2 2 562.61 606.61 29.79 o -4 2 2 240.43 265.28 16.12 o -3 2 2 2744.66 2916.52 81.95 o -2 2 2 22087.25 21345.50 562.25 o -1 2 2 1089.63 962.95 35.85 o 0 2 2 17.04 15.38 4.04 o 1 2 2 317.39 328.43 13.90 o 2 2 2 828.05 856.25 25.39 o 3 2 2 669.58 738.39 33.39 o 4 2 2 858.68 843.24 28.98 o 5 2 2 134.44 133.30 18.17 o 6 2 2 420.74 379.83 31.42 o 7 2 2 158.59 225.28 83.43 o 8 2 2 19.24 -35.41 45.68 o -8 3 2 79.11 6.52 43.38 o -7 3 2 36.16 34.89 46.79 o -6 3 2 339.78 327.96 23.72 o -5 3 2 780.10 811.49 34.25 o -4 3 2 8.07 -12.17 12.17 o -3 3 2 176.11 163.41 12.30 o -2 3 2 6619.13 6541.91 174.09 o -1 3 2 144.30 154.50 7.70 o 0 3 2 2149.95 2055.51 56.61 o 1 3 2 161.36 131.48 12.59 o 2 3 2 128.25 121.24 12.68 o 3 3 2 1985.43 2082.48 56.08 o 4 3 2 167.04 163.15 14.49 o 5 3 2 8.68 -17.61 17.61 o 6 3 2 912.93 918.43 74.45 o 7 3 2 397.21 500.78 47.31 o 8 3 2 33.88 -45.06 57.30 o -8 4 2 136.87 74.48 66.37 o -7 4 2 147.24 84.11 31.68 o -6 4 2 1071.43 1069.19 44.13 o -5 4 2 50.70 52.81 17.26 o -4 4 2 204.72 194.29 16.17 o -3 4 2 480.58 440.26 22.96 o -2 4 2 0.26 0.51 7.10 o -1 4 2 187.49 285.11 12.25 o 0 4 2 713.10 671.51 27.70 o 1 4 2 641.14 651.65 30.38 o 2 4 2 23.10 35.35 9.37 o 3 4 2 1108.89 1049.35 34.95 o 4 4 2 72.72 109.79 15.21 o 5 4 2 0.05 34.47 18.88 o 6 4 2 326.53 269.95 30.87 o 7 4 2 440.04 342.67 46.71 o 8 4 2 108.25 57.90 69.48 o -8 5 2 50.67 33.97 68.30 o -7 5 2 140.47 158.14 42.66 o -6 5 2 1195.46 1144.65 53.49 o -5 5 2 718.82 783.65 35.05 o -4 5 2 762.01 706.04 30.90 o -3 5 2 10.39 10.46 12.58 o -2 5 2 651.52 718.43 36.45 o -1 5 2 2020.36 1973.74 55.22 o 0 5 2 442.15 399.99 19.48 o 1 5 2 343.18 366.53 26.71 o 2 5 2 314.21 299.94 15.76 o 3 5 2 31.14 39.24 11.21 o 4 5 2 117.03 107.44 18.70 o 5 5 2 212.60 259.37 46.90 o 6 5 2 361.41 405.37 43.51 o 7 5 2 359.38 388.05 79.95 o -7 6 2 174.34 153.90 37.31 o -6 6 2 1475.31 1501.70 69.92 o -5 6 2 93.68 79.66 22.92 o -4 6 2 78.96 92.92 20.02 o -3 6 2 80.52 68.57 17.24 o -2 6 2 1.03 5.23 12.27 o -1 6 2 3091.36 3299.48 85.06 o 0 6 2 57.14 110.23 10.55 o 1 6 2 142.86 157.16 13.99 o 2 6 2 2131.31 2185.97 67.45 o 3 6 2 1051.54 984.46 43.61 o 4 6 2 0.37 -14.05 19.07 o 5 6 2 27.88 2.49 25.24 o 6 6 2 66.69 60.52 67.49 o 7 6 2 155.77 147.68 49.18 o -7 7 2 613.14 597.12 48.88 o -6 7 2 502.56 459.51 36.74 o -5 7 2 84.01 89.55 24.97 o -4 7 2 4.75 -6.42 21.12 o -3 7 2 1639.21 1548.38 60.92 o -2 7 2 785.13 798.28 34.14 o -1 7 2 424.85 481.86 27.28 o 0 7 2 611.32 574.73 33.36 o 1 7 2 73.41 100.85 14.19 o 2 7 2 290.55 320.57 19.60 o 3 7 2 563.42 523.55 29.36 o 4 7 2 159.65 140.88 22.26 o 5 7 2 45.80 41.07 28.66 o 6 7 2 518.05 510.13 54.32 o 7 7 2 191.31 150.15 82.51 o -7 8 2 0.34 -31.43 41.57 o -6 8 2 1036.98 861.43 48.47 o -5 8 2 7.65 53.55 27.11 o -4 8 2 496.42 540.74 33.49 o -3 8 2 571.35 518.92 37.69 o -2 8 2 56.33 82.04 25.84 o -1 8 2 68.03 71.01 18.81 o 0 8 2 165.54 142.81 20.55 o 1 8 2 35.72 -16.18 24.24 o 2 8 2 2395.80 2485.86 109.66 o 3 8 2 531.17 499.36 30.51 o 4 8 2 142.44 123.14 24.86 o 5 8 2 21.02 29.68 32.06 o 6 8 2 568.96 459.97 54.26 o -6 9 2 14.58 6.83 42.43 o -5 9 2 3.51 -37.63 37.63 o -4 9 2 204.65 155.04 42.67 o -3 9 2 532.49 427.53 41.91 o -2 9 2 181.49 220.06 30.58 o -1 9 2 127.88 103.57 22.76 o 0 9 2 1024.59 1043.47 50.45 o 1 9 2 80.11 101.70 24.17 o 2 9 2 343.85 412.05 52.28 o 3 9 2 63.83 81.65 32.01 o 4 9 2 46.04 93.76 35.00 o 5 9 2 465.98 544.67 174.62 o 6 9 2 144.48 100.78 51.77 o -5 10 2 66.54 101.36 43.54 o -4 10 2 870.27 885.31 77.06 o -3 10 2 36.59 78.36 43.68 o -2 10 2 43.83 40.99 33.51 o -1 10 2 189.47 240.39 34.79 o 0 10 2 34.52 29.94 26.49 o 1 10 2 2.97 46.59 27.72 o 2 10 2 991.73 985.44 64.67 o 3 10 2 110.98 36.80 37.27 o 4 10 2 92.80 63.20 40.88 o 5 10 2 474.99 493.44 58.62 o -5 11 2 266.07 330.72 64.44 o -4 11 2 416.39 436.54 49.43 o -3 11 2 16.25 54.89 41.11 o -2 11 2 26.63 81.19 40.01 o -1 11 2 69.15 58.53 38.81 o 0 11 2 12.57 -22.18 43.06 o 1 11 2 20.52 33.12 41.38 o 2 11 2 7.10 -20.62 59.53 o 3 11 2 24.18 -21.22 43.51 o 4 11 2 111.40 154.19 52.91 o -3 12 2 34.94 -69.81 69.81 o -2 12 2 27.15 6.56 45.65 o -1 12 2 142.45 202.88 64.61 o 0 12 2 3.72 -14.61 44.78 o 1 12 2 516.65 618.47 56.99 o 2 12 2 13.09 -48.97 48.97 o 3 12 2 126.15 118.44 52.09 o -2 13 2 129.97 80.86 84.40 o -1 13 2 5.95 -53.90 53.90 o 0 13 2 0.52 -82.81 82.81 o 1 13 2 13.63 -10.29 58.75 o -7 0 3 0.01 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