#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013167.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_2013167_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.692 _cell_angle_gamma 90.000 _cell_length_a 21.6645 _cell_length_b 8.9301 _cell_length_c 15.1230 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.8286 _[local]_cod_data_source_file gg1145IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' p77sa in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 347.31 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 35801.66 34345.60 898.46 o 4 0 0 1600.07 1466.65 45.09 o 6 0 0 16785.14 14674.21 1017.83 o 8 0 0 37397.32 37363.31 1578.18 o 10 0 0 11911.91 11800.70 294.16 o 12 0 0 13814.88 14335.77 272.64 o 14 0 0 6365.94 6992.29 160.81 o 16 0 0 943.43 815.93 49.71 o 18 0 0 621.86 588.23 67.28 o 20 0 0 2425.85 2712.49 221.33 o 22 0 0 2153.45 2184.36 98.70 o 1 1 0 840.54 697.95 22.91 o 3 1 0 2292.75 2202.75 31.33 o 5 1 0 12453.52 12027.80 158.54 o 7 1 0 6319.35 6387.67 94.14 o 9 1 0 2055.45 2079.01 33.83 o 11 1 0 1719.62 1887.14 35.11 o 13 1 0 1292.29 1352.45 29.75 o 15 1 0 261.03 229.79 24.10 o 17 1 0 3.67 20.31 18.50 o 19 1 0 2308.76 2262.77 66.91 o 21 1 0 2.06 16.69 24.96 o 23 1 0 57.22 58.60 29.52 o 0 2 0 120624.20 92546.08 6127.99 o 2 2 0 8474.72 8047.34 107.14 o 4 2 0 121.03 122.02 6.30 o 6 2 0 5753.87 5496.88 76.38 o 8 2 0 2376.88 2723.76 42.17 o 10 2 0 1.24 7.63 8.01 o 12 2 0 3528.59 3637.22 56.60 o 14 2 0 6365.44 6967.78 126.68 o 16 2 0 1403.77 1576.89 50.17 o 18 2 0 12.44 21.41 21.78 o 20 2 0 1024.48 1090.95 45.71 o 22 2 0 1446.38 1356.14 59.82 o 1 3 0 17277.84 16371.94 212.64 o 3 3 0 3.97 12.92 4.41 o 5 3 0 3667.16 4287.15 61.64 o 7 3 0 8148.05 9276.60 135.41 o 9 3 0 2.73 11.51 6.89 o 11 3 0 402.01 432.13 15.44 o 13 3 0 732.10 699.04 21.03 o 15 3 0 3.19 25.37 13.27 o 17 3 0 1313.72 1261.57 52.16 o 19 3 0 1527.66 1453.87 53.03 o 21 3 0 33.00 77.04 26.57 o 0 4 0 457.39 367.74 16.51 o 2 4 0 2724.77 3212.76 45.07 o 4 4 0 3028.82 3183.01 48.42 o 6 4 0 975.28 942.44 20.89 o 8 4 0 4936.04 5249.47 88.62 o 10 4 0 4546.92 4579.33 74.36 o 12 4 0 1719.83 1802.13 37.23 o 14 4 0 1251.48 1400.38 46.51 o 16 4 0 12.55 18.85 15.61 o 18 4 0 1628.61 1667.73 56.53 o 20 4 0 2000.52 1917.02 65.07 o 22 4 0 389.63 359.11 34.19 o 1 5 0 1162.55 1003.97 24.19 o 3 5 0 310.74 184.78 11.57 o 5 5 0 231.86 201.21 11.62 o 7 5 0 485.90 525.48 17.18 o 9 5 0 10593.32 10457.60 156.64 o 11 5 0 17987.66 18937.37 296.42 o 13 5 0 1009.32 953.16 28.60 o 15 5 0 370.98 372.52 20.60 o 17 5 0 3.95 18.62 23.20 o 19 5 0 251.42 293.53 28.86 o 21 5 0 0.74 -3.90 61.03 o 0 6 0 11527.10 11812.18 229.38 o 2 6 0 592.55 608.97 18.70 o 4 6 0 326.72 305.47 11.89 o 6 6 0 3408.07 3391.41 51.54 o 8 6 0 1535.00 1604.15 33.05 o 10 6 0 109.24 116.54 12.16 o 12 6 0 18.25 38.81 13.03 o 14 6 0 693.46 695.91 26.72 o 16 6 0 0.60 27.21 21.02 o 18 6 0 39.78 90.90 55.22 o 1 7 0 699.85 678.55 28.03 o 3 7 0 3156.64 3004.73 65.48 o 5 7 0 37.80 36.54 14.28 o 7 7 0 309.98 268.97 18.54 o 9 7 0 6056.43 5763.16 94.61 o 11 7 0 7937.37 8096.34 169.47 o 13 7 0 320.50 364.35 23.51 o 15 7 0 2.15 1.66 25.18 o 17 7 0 115.34 88.18 40.05 o 0 8 0 14277.38 14993.87 417.94 o 2 8 0 318.90 267.85 23.41 o 4 8 0 1904.88 1728.03 54.99 o 6 8 0 11.31 5.26 17.12 o 8 8 0 986.33 972.63 48.82 o 10 8 0 352.04 318.64 31.48 o 12 8 0 381.59 404.33 32.06 o 14 8 0 190.89 100.33 50.74 o 1 9 0 35.93 33.82 24.89 o 3 9 0 652.55 607.51 33.43 o 5 9 0 65.13 29.82 22.13 o 7 9 0 0.04 12.69 22.77 o 9 9 0 751.94 723.49 44.36 o 11 9 0 1055.92 1092.54 64.67 o 13 9 0 562.85 667.14 78.85 o 0 10 0 7190.62 7646.85 242.05 o 2 10 0 2807.99 2833.64 80.30 o 4 10 0 202.58 192.13 26.34 o 6 10 0 1.52 -3.79 26.55 o 8 10 0 57.13 78.27 27.62 o -23 1 1 361.24 372.57 32.21 o -21 1 1 1235.03 1232.48 56.18 o -19 1 1 6589.59 6696.05 150.44 o -17 1 1 787.31 787.42 36.31 o -15 1 1 3199.22 3057.39 65.26 o -13 1 1 151.16 184.45 9.84 o -11 1 1 14604.10 15404.82 205.72 o -9 1 1 26445.62 26510.57 367.87 o -7 1 1 46820.39 46005.51 684.21 o -5 1 1 21241.99 21874.36 317.72 o -3 1 1 18254.11 17490.26 227.06 o -1 1 1 2321.51 1939.15 30.96 o 1 1 1 7161.47 7084.32 118.39 o 3 1 1 188.41 265.53 9.17 o 5 1 1 51716.42 49613.87 679.52 o 7 1 1 40026.35 40936.92 614.67 o 9 1 1 7744.59 9211.94 133.09 o 11 1 1 1759.44 1921.16 37.70 o 13 1 1 931.70 838.30 26.09 o 15 1 1 483.00 492.97 28.74 o 17 1 1 380.17 411.98 26.50 o 19 1 1 2677.92 2497.50 72.58 o 21 1 1 864.97 797.82 42.82 o 23 1 1 454.40 527.47 69.94 o -22 2 1 20.88 -13.22 26.52 o -20 2 1 66.28 82.75 23.19 o -18 2 1 147.13 170.62 21.27 o -16 2 1 147.35 213.90 17.63 o -14 2 1 3595.87 3789.93 59.63 o -12 2 1 35.88 54.22 7.72 o -10 2 1 14198.50 14858.43 249.13 o -8 2 1 11978.18 12014.05 185.57 o -6 2 1 214.78 139.11 6.28 o -4 2 1 32.83 68.90 4.25 o -2 2 1 8949.59 9095.24 136.15 o 0 2 1 1249.02 1345.22 24.83 o 2 2 1 9150.92 8110.01 108.27 o 4 2 1 20182.20 19451.04 254.38 o 6 2 1 2279.45 1968.16 32.70 o 8 2 1 4485.61 4620.12 66.97 o 10 2 1 939.06 989.78 21.82 o 12 2 1 1712.63 1614.56 31.02 o 14 2 1 1270.68 1299.11 34.45 o 16 2 1 131.70 165.39 17.16 o 18 2 1 54.89 53.19 21.80 o 20 2 1 261.82 176.69 27.22 o 22 2 1 40.96 42.47 28.98 o -23 3 1 449.92 501.68 36.57 o -21 3 1 1564.00 1589.85 63.03 o -19 3 1 319.48 298.97 25.97 o -17 3 1 18.88 15.22 16.79 o -15 3 1 1511.68 1332.82 32.36 o -13 3 1 637.43 639.50 21.04 o -11 3 1 4482.27 4553.17 64.35 o -9 3 1 10743.30 10318.91 195.06 o -7 3 1 1052.96 804.58 17.98 o -5 3 1 2820.95 2563.77 39.27 o -3 3 1 0.12 63.54 21.75 o -1 3 1 3147.44 3353.82 48.23 o 1 3 1 1475.95 1573.98 31.36 o 3 3 1 70.34 120.50 6.11 o 5 3 1 418.36 311.78 10.94 o 7 3 1 220.10 200.61 11.83 o 9 3 1 1138.52 1270.04 25.41 o 11 3 1 112.48 107.13 11.42 o 13 3 1 406.92 327.37 15.15 o 15 3 1 9892.05 10123.64 167.88 o 17 3 1 352.77 395.99 27.33 o 19 3 1 3.66 15.67 24.20 o 21 3 1 106.57 100.47 28.25 o -22 4 1 326.50 297.22 31.67 o -20 4 1 345.15 304.94 28.19 o -18 4 1 755.83 778.40 38.38 o -16 4 1 880.68 962.57 35.61 o -14 4 1 465.38 466.27 20.70 o -12 4 1 5663.16 5637.75 84.23 o -10 4 1 7553.70 8126.47 132.84 o -8 4 1 179.14 279.34 11.45 o -6 4 1 36.07 20.92 6.37 o -4 4 1 7037.50 7683.84 105.32 o -2 4 1 955.00 1135.75 19.99 o 0 4 1 102.64 194.95 7.85 o 2 4 1 3804.23 4454.13 64.24 o 4 4 1 19197.54 19534.69 274.61 o 6 4 1 12866.11 13102.29 176.83 o 8 4 1 19.69 12.23 8.01 o 10 4 1 81.64 69.38 9.00 o 12 4 1 5174.45 5523.30 89.68 o 14 4 1 3892.23 3891.92 97.47 o 16 4 1 2.84 2.06 17.78 o 18 4 1 5536.28 5813.68 136.13 o 20 4 1 9.83 26.75 27.68 o -21 5 1 17.50 84.70 30.24 o -19 5 1 0.18 -3.93 25.54 o -17 5 1 5.22 4.56 19.66 o -15 5 1 3124.37 3118.32 64.28 o -13 5 1 29.97 25.46 11.54 o -11 5 1 58.71 55.29 10.41 o -9 5 1 455.12 434.10 17.55 o -7 5 1 1397.29 1534.10 29.88 o -5 5 1 1600.64 1600.76 28.17 o -3 5 1 3873.39 4615.99 63.79 o -1 5 1 820.90 734.22 18.01 o 1 5 1 5049.80 5135.70 69.66 o 3 5 1 18.07 39.74 6.78 o 5 5 1 820.81 732.28 19.67 o 7 5 1 804.57 791.74 21.33 o 9 5 1 12.80 26.63 9.90 o 11 5 1 707.69 706.25 22.60 o 13 5 1 3870.03 3979.26 70.59 o 15 5 1 383.30 362.87 22.75 o 17 5 1 682.67 758.72 40.05 o 19 5 1 1083.02 1165.07 62.45 o -20 6 1 1128.64 1113.00 109.04 o -18 6 1 4236.00 4397.75 126.48 o -16 6 1 1824.46 1696.84 56.04 o -14 6 1 732.37 706.39 25.93 o -12 6 1 27.85 48.20 13.34 o -10 6 1 9395.50 9572.50 157.82 o -8 6 1 4888.31 4812.77 73.79 o -6 6 1 2648.18 2645.65 45.13 o -4 6 1 4044.64 4454.63 67.60 o -2 6 1 1053.97 1173.38 27.56 o 0 6 1 37.98 44.64 8.37 o 2 6 1 242.14 240.37 12.16 o 4 6 1 20198.63 19697.92 261.17 o 6 6 1 1307.00 1315.30 28.66 o 8 6 1 597.77 573.01 20.53 o 10 6 1 7972.18 7855.16 133.08 o 12 6 1 2607.97 2720.48 58.65 o 14 6 1 653.89 725.11 30.58 o 16 6 1 6887.71 7490.15 178.85 o 18 6 1 3250.37 3501.29 110.81 o -17 7 1 427.06 410.94 36.54 o -15 7 1 337.08 372.78 29.12 o -13 7 1 214.88 173.17 18.49 o -11 7 1 1056.08 878.43 40.18 o -9 7 1 1231.91 1296.96 31.26 o -7 7 1 2376.70 2243.94 45.26 o -5 7 1 376.48 358.26 21.85 o -3 7 1 14819.17 14527.98 230.92 o -1 7 1 60.73 66.92 13.64 o 1 7 1 365.35 347.89 26.03 o 3 7 1 3916.89 3888.23 80.89 o 5 7 1 907.55 824.37 30.32 o 7 7 1 1119.78 1138.37 44.99 o 9 7 1 10.01 11.87 16.80 o 11 7 1 183.94 143.04 20.90 o 13 7 1 395.14 366.78 26.56 o 15 7 1 421.20 450.67 35.03 o 17 7 1 23.68 20.08 59.85 o -16 8 1 318.14 438.73 68.91 o -14 8 1 110.97 83.13 35.70 o -12 8 1 26.04 50.93 22.99 o -10 8 1 208.31 223.67 36.05 o -8 8 1 789.25 675.86 34.43 o -6 8 1 1.30 1.64 18.94 o -4 8 1 23.85 23.66 18.44 o -2 8 1 525.54 483.17 27.55 o 0 8 1 2040.43 1976.76 58.90 o 2 8 1 338.10 371.00 24.90 o 4 8 1 16119.29 15527.74 305.97 o 6 8 1 3839.93 3837.10 98.04 o 8 8 1 161.10 149.40 21.39 o 10 8 1 68.60 57.01 18.16 o 12 8 1 54.89 45.34 24.44 o 14 8 1 420.53 391.43 34.71 o -13 9 1 62.77 60.39 39.16 o -11 9 1 1.62 5.90 25.66 o -9 9 1 595.16 674.07 35.95 o -7 9 1 2198.24 2111.86 64.14 o -5 9 1 551.48 594.85 34.23 o -3 9 1 1668.84 1554.68 53.25 o -1 9 1 0.59 1.34 21.24 o 1 9 1 81.77 64.81 21.39 o 3 9 1 26.50 32.88 21.74 o 5 9 1 1481.83 1580.05 55.27 o 7 9 1 1264.47 1273.28 48.26 o 9 9 1 297.28 301.79 30.04 o 11 9 1 590.05 553.43 42.02 o -8 10 1 773.90 800.08 41.27 o -6 10 1 24.00 42.79 26.22 o -4 10 1 299.05 364.80 30.64 o -2 10 1 215.50 212.45 33.49 o 0 10 1 1103.19 1040.89 90.72 o 2 10 1 453.35 466.08 32.00 o 4 10 1 581.33 576.43 40.49 o 6 10 1 330.29 377.04 30.81 o 8 10 1 123.17 163.10 28.38 o -24 0 2 837.76 795.13 91.15 o -22 0 2 2062.33 2094.24 93.56 o -20 0 2 2557.14 2241.27 94.70 o -18 0 2 4028.63 4238.97 282.22 o -16 0 2 3538.71 3593.97 98.22 o -14 0 2 6832.15 5790.46 145.16 o -12 0 2 8309.48 8918.05 199.83 o -10 0 2 2258.42 2012.22 46.01 o -8 0 2 13118.52 14436.09 315.82 o -6 0 2 65682.33 58703.04 2988.22 o -4 0 2 7095.04 6764.59 149.05 o -2 0 2 79117.38 73256.50 1888.99 o 0 0 2 16652.24 17611.89 574.28 o 2 0 2 874.41 743.22 22.26 o 4 0 2 9676.87 9928.23 259.48 o 6 0 2 502.30 340.77 19.57 o 8 0 2 27582.42 23922.94 755.45 o 10 0 2 212.54 263.42 14.46 o 12 0 2 1232.11 1165.63 44.06 o 14 0 2 114.20 71.26 17.58 o 16 0 2 2246.39 1865.07 63.60 o 18 0 2 2062.79 1944.61 88.29 o 20 0 2 2032.67 2071.04 93.78 o 22 0 2 763.46 792.15 119.40 o -23 1 2 569.31 568.19 39.44 o -21 1 2 0.49 16.36 23.10 o -19 1 2 62.31 71.90 19.97 o -17 1 2 182.42 185.66 15.11 o -15 1 2 0.55 -5.16 11.30 o -13 1 2 8676.66 8677.95 130.29 o -11 1 2 2040.44 1941.43 32.60 o -9 1 2 1464.93 1532.11 34.10 o -7 1 2 17419.11 17963.36 235.07 o -5 1 2 9691.66 9605.05 161.16 o -3 1 2 8565.35 8179.14 152.89 o -1 1 2 8238.76 8119.54 123.31 o 1 1 2 2012.53 2090.57 34.53 o 3 1 2 373.81 432.32 10.71 o 5 1 2 3535.45 3710.58 62.22 o 7 1 2 17967.74 18419.33 242.21 o 9 1 2 1741.88 1506.62 27.33 o 11 1 2 691.51 724.92 27.25 o 13 1 2 5294.34 5604.02 108.57 o 15 1 2 284.07 333.53 18.02 o 17 1 2 67.62 55.83 20.50 o 19 1 2 488.10 482.89 31.40 o 21 1 2 61.06 29.71 27.81 o -24 2 2 282.30 349.00 32.64 o -22 2 2 168.95 166.67 28.50 o -20 2 2 187.24 197.50 23.68 o -18 2 2 256.93 278.25 19.90 o -16 2 2 4040.23 4159.10 90.77 o -14 2 2 18168.92 18083.68 261.36 o -12 2 2 1437.42 1354.91 26.42 o -10 2 2 389.19 335.58 17.24 o -8 2 2 1770.89 1499.63 25.80 o -6 2 2 2637.59 3038.63 44.53 o -4 2 2 2532.99 2477.21 36.32 o -2 2 2 3463.86 3533.24 53.09 o 0 2 2 5578.38 5924.03 92.99 o 2 2 2 38.86 28.81 3.62 o 4 2 2 4462.87 4765.00 70.95 o 6 2 2 890.23 1146.87 25.07 o 8 2 2 2355.65 2158.05 35.65 o 10 2 2 2954.10 2975.56 51.29 o 12 2 2 4061.94 4145.28 69.28 o 14 2 2 660.80 551.65 22.79 o 16 2 2 4768.63 4347.89 102.90 o 18 2 2 27.20 26.90 22.77 o 20 2 2 2120.26 2006.22 87.70 o 22 2 2 2595.77 2607.54 160.11 o -23 3 2 1117.96 1060.29 51.22 o -21 3 2 294.90 258.11 26.93 o -19 3 2 92.78 122.23 21.94 o -17 3 2 4302.23 4486.41 94.06 o -15 3 2 3102.37 3100.27 62.10 o -13 3 2 184.32 170.80 10.18 o -11 3 2 571.14 558.02 17.54 o -9 3 2 6.30 7.83 6.41 o -7 3 2 1659.46 1772.50 29.95 o -5 3 2 59073.05 57172.84 783.50 o -3 3 2 21678.33 21271.24 316.92 o -1 3 2 8099.28 8266.08 129.46 o 1 3 2 371.01 401.74 11.19 o 3 3 2 29262.09 31120.57 405.17 o 5 3 2 2141.01 1985.66 33.00 o 7 3 2 61.98 86.06 7.37 o 9 3 2 5686.15 5691.29 82.90 o 11 3 2 218.21 244.96 13.42 o 13 3 2 1059.87 1000.55 52.00 o 15 3 2 1537.98 1524.80 37.20 o 17 3 2 857.27 879.63 41.79 o 19 3 2 1852.65 1958.04 64.58 o 21 3 2 0.03 -25.80 29.74 o -22 4 2 764.21 735.91 44.73 o -20 4 2 1412.63 1451.99 53.53 o -18 4 2 80.58 75.48 18.91 o -16 4 2 1601.72 1713.22 42.79 o -14 4 2 2745.77 2620.02 49.93 o -12 4 2 1157.44 1157.86 26.64 o -10 4 2 16.31 6.83 8.02 o -8 4 2 437.93 461.19 15.69 o -6 4 2 6204.42 6407.59 85.29 o -4 4 2 5543.07 5740.93 76.11 o -2 4 2 18945.42 19186.78 291.81 o 0 4 2 684.61 773.06 15.40 o 2 4 2 9140.62 9767.80 132.92 o 4 4 2 5048.71 5433.52 78.23 o 6 4 2 17.91 44.21 7.43 o 8 4 2 3473.03 3225.79 51.76 o 10 4 2 2087.75 2104.16 38.50 o 12 4 2 659.29 648.68 23.46 o 14 4 2 0.06 -8.65 14.68 o 16 4 2 692.99 615.71 39.84 o 18 4 2 917.89 958.18 80.32 o 20 4 2 141.80 144.74 29.57 o -21 5 2 23.98 52.66 32.21 o -19 5 2 1440.86 1461.88 48.21 o -17 5 2 9485.58 9588.33 180.36 o -15 5 2 2.92 19.28 13.46 o -13 5 2 505.17 537.23 22.07 o -11 5 2 4109.04 4129.29 65.01 o -9 5 2 253.61 204.41 10.92 o -7 5 2 2249.89 2581.04 40.47 o -5 5 2 21508.18 20687.27 272.11 o -3 5 2 30652.92 30363.88 373.09 o -1 5 2 15588.09 16064.48 214.79 o 1 5 2 3900.27 4129.10 57.48 o 3 5 2 615.25 672.24 18.12 o 5 5 2 327.27 358.64 13.17 o 7 5 2 2269.03 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