#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:51:04 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180806 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/37/2013700.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_2013700_Fobs loop_ _publ_author_name 'Fern\'andez, Daniel' 'Vega, Daniel' 'Goeta, Andr\'es' _publ_section_title ; Alendronate zwitterions bind to calcium cations arranged in columns ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m543 _journal_page_last m545 _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 123.516 _cell_angle_gamma 90.000 _cell_length_a 15.9236 _cell_length_b 12.4044 _cell_length_c 11.4378 _exptl_crystal_F_000 1112.00 _reflns_d_resolution_high 0.7497 _cod_data_source_file sq1139Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' alnca in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.87 _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 20513.85 22374.65 762.01 o 4 0 0 71001.74 78741.68 3085.07 o 6 0 0 30588.91 32215.94 522.38 o 8 0 0 22186.02 23472.98 126.93 o 10 0 0 14957.29 16066.28 510.87 o 12 0 0 818.20 815.24 86.04 o 14 0 0 9.38 43.70 41.83 o 16 0 0 1145.62 1183.66 135.66 o 1 1 0 22101.60 24275.67 566.62 o 3 1 0 3160.02 3243.43 83.88 o 5 1 0 14200.58 16353.63 118.30 o 7 1 0 720.15 694.68 16.56 o 9 1 0 17327.44 18020.04 219.99 o 11 1 0 7362.03 7573.11 133.57 o 13 1 0 9.13 34.00 12.39 o 15 1 0 68.22 91.89 14.59 o 17 1 0 1992.82 2137.24 78.52 o 0 2 0 7045.31 6740.44 530.68 o 2 2 0 1657.85 1575.32 44.15 o 4 2 0 7665.75 7218.41 179.35 o 6 2 0 15177.19 15545.17 176.14 o 8 2 0 5547.79 5735.97 91.68 o 10 2 0 1253.32 1134.14 22.04 o 12 2 0 655.11 690.30 24.92 o 14 2 0 1568.65 1666.20 46.21 o 16 2 0 4039.75 3891.18 122.07 o 1 3 0 328.87 286.29 8.99 o 3 3 0 25104.16 26106.33 606.26 o 5 3 0 22587.97 23953.58 449.23 o 7 3 0 4016.73 4535.65 76.25 o 9 3 0 10386.07 11039.30 169.99 o 11 3 0 1751.74 1694.31 25.16 o 13 3 0 2986.33 2947.44 40.01 o 15 3 0 430.90 466.69 23.37 o 17 3 0 190.96 316.55 52.14 o 0 4 0 3539.29 3679.40 274.59 o 2 4 0 8374.71 9094.49 368.40 o 4 4 0 19411.82 21353.89 456.63 o 6 4 0 94.36 227.22 11.06 o 8 4 0 3720.36 3593.18 99.96 o 10 4 0 2245.90 2306.48 62.25 o 12 4 0 6713.90 6811.73 193.71 o 14 4 0 1290.07 1301.83 70.68 o 16 4 0 569.26 649.05 59.76 o 1 5 0 398.06 402.81 15.01 o 3 5 0 4460.10 4902.27 145.93 o 5 5 0 6795.28 6604.07 141.79 o 7 5 0 23.05 66.44 7.33 o 9 5 0 560.90 626.76 21.33 o 11 5 0 2299.08 2263.25 49.99 o 13 5 0 4169.90 4003.73 151.28 o 15 5 0 15.57 24.98 12.96 o 0 6 0 12510.70 11924.26 876.81 o 2 6 0 337.65 408.56 13.00 o 4 6 0 562.42 448.07 13.91 o 6 6 0 1814.57 1667.95 50.59 o 8 6 0 5416.71 4873.81 121.43 o 10 6 0 294.15 286.18 11.95 o 12 6 0 88.19 96.91 18.64 o 14 6 0 516.90 504.53 45.88 o 16 6 0 1918.41 1969.08 77.31 o 1 7 0 1010.25 1003.62 27.93 o 3 7 0 1044.12 1132.22 45.09 o 5 7 0 1757.01 1979.22 60.03 o 7 7 0 6496.24 6961.55 230.30 o 9 7 0 3465.86 3455.63 88.35 o 11 7 0 3184.65 3194.24 66.94 o 13 7 0 547.20 583.62 34.18 o 15 7 0 2401.45 2445.26 109.21 o 0 8 0 2.77 9.33 6.21 o 2 8 0 2428.24 2323.20 109.08 o 4 8 0 271.34 230.70 13.29 o 6 8 0 1646.35 1741.95 47.57 o 8 8 0 3364.27 3400.59 120.48 o 10 8 0 11.30 16.09 7.44 o 12 8 0 2574.29 2433.95 71.05 o 14 8 0 101.90 199.44 32.05 o 1 9 0 2294.78 2180.31 74.82 o 3 9 0 31.51 60.48 6.58 o 5 9 0 70.44 118.02 13.92 o 7 9 0 128.25 208.12 11.30 o 9 9 0 19.59 30.56 8.26 o 11 9 0 1430.84 1280.91 78.59 o 13 9 0 122.79 161.61 22.56 o 0 10 0 3186.70 2926.13 253.61 o 2 10 0 220.33 255.31 15.88 o 4 10 0 229.15 264.27 11.96 o 6 10 0 211.91 248.82 12.52 o 8 10 0 706.39 734.15 30.23 o 10 10 0 107.86 168.71 15.34 o 12 10 0 5148.21 4442.64 110.34 o 14 10 0 778.05 685.99 50.50 o 1 11 0 7695.87 7357.46 144.92 o 3 11 0 3549.30 3485.48 77.38 o 5 11 0 11107.41 10299.78 311.56 o 7 11 0 1168.90 1091.59 22.90 o 9 11 0 815.87 694.01 22.00 o 11 11 0 508.17 451.27 36.42 o 13 11 0 223.79 354.57 46.30 o 0 12 0 401.10 501.25 76.56 o 2 12 0 10.04 39.02 11.95 o 4 12 0 2725.07 2683.15 105.77 o 6 12 0 382.82 425.25 19.03 o 8 12 0 958.59 989.34 48.44 o 10 12 0 2885.29 2807.99 91.23 o 1 13 0 2191.47 2060.83 96.01 o 3 13 0 2167.11 2160.06 49.36 o 5 13 0 2644.98 2579.18 88.35 o 7 13 0 562.49 579.81 43.32 o 9 13 0 1077.20 1072.86 40.86 o 0 14 0 44.51 68.90 21.04 o 2 14 0 280.27 302.27 18.09 o 4 14 0 2841.40 2902.39 102.24 o 6 14 0 1649.81 1680.45 59.13 o 8 14 0 195.47 254.03 20.78 o 1 15 0 91.13 147.34 16.85 o 3 15 0 1580.97 1653.53 56.98 o 5 15 0 60.64 110.95 17.00 o 7 15 0 2511.63 2513.45 120.07 o 0 16 0 1718.21 1775.54 127.67 o 2 16 0 341.79 371.97 20.47 o 4 16 0 2.63 18.13 16.21 o -17 1 1 314.56 362.51 22.96 o -15 1 1 4084.29 4043.65 126.56 o -13 1 1 3291.19 3410.67 88.70 o -11 1 1 480.62 433.76 24.70 o -9 1 1 815.91 815.23 30.64 o -7 1 1 10845.85 11535.50 158.91 o -5 1 1 7159.34 8752.76 171.19 o -3 1 1 239.63 322.08 12.04 o -1 1 1 5635.83 5336.41 283.46 o 1 1 1 5351.47 5237.72 149.90 o 3 1 1 9.52 14.07 5.14 o 5 1 1 15.20 73.26 7.83 o 7 1 1 1322.57 1537.71 39.57 o 9 1 1 14131.29 14072.73 56.75 o 11 1 1 3010.45 2878.12 56.48 o 13 1 1 1813.67 1907.63 80.53 o 15 1 1 8211.72 7819.87 184.39 o -18 2 1 8.54 27.47 20.06 o -16 2 1 2137.50 2136.64 81.49 o -14 2 1 0.57 10.76 11.37 o -12 2 1 219.89 271.84 14.89 o -10 2 1 1852.81 1793.49 28.46 o -8 2 1 9487.08 10012.14 163.89 o -6 2 1 319.30 331.78 14.17 o -4 2 1 7863.57 7988.92 153.02 o -2 2 1 575.38 697.87 28.78 o 0 2 1 9160.99 9504.96 229.84 o 2 2 1 186.34 273.79 19.93 o 4 2 1 1255.88 1277.70 31.69 o 6 2 1 1376.15 1375.45 40.17 o 8 2 1 157.58 200.91 10.84 o 10 2 1 3539.19 3631.52 79.11 o 12 2 1 122.76 205.79 21.58 o 14 2 1 984.71 1081.19 71.60 o 16 2 1 488.15 480.23 28.12 o -17 3 1 352.19 414.69 31.76 o -15 3 1 238.95 268.64 17.69 o -13 3 1 3116.90 3238.16 71.97 o -11 3 1 12.79 5.73 12.19 o -9 3 1 6811.79 6958.50 98.62 o -7 3 1 20953.08 22422.33 340.95 o -5 3 1 10594.73 11448.18 215.36 o -3 3 1 38564.69 39185.46 975.68 o -1 3 1 8801.11 8428.81 386.80 o 1 3 1 12387.93 14691.65 348.90 o 3 3 1 30170.79 33045.24 874.49 o 5 3 1 965.97 1192.56 40.30 o 7 3 1 7423.18 8325.02 99.82 o 9 3 1 31.03 8.76 7.37 o 11 3 1 818.49 953.17 44.84 o 13 3 1 2595.58 2678.52 98.19 o 15 3 1 468.20 568.54 33.78 o -16 4 1 140.89 183.58 24.41 o -14 4 1 953.86 960.48 33.61 o -12 4 1 1428.87 1460.28 37.11 o -10 4 1 7500.02 7291.88 164.89 o -8 4 1 21589.70 23266.04 495.00 o -6 4 1 775.91 882.87 20.42 o -4 4 1 36683.32 41013.11 1184.04 o -2 4 1 10.24 9.43 4.06 o 0 4 1 399.51 411.20 18.39 o 2 4 1 35575.63 37521.09 882.27 o 4 4 1 6344.52 7106.99 190.02 o 6 4 1 1253.57 1295.01 42.78 o 8 4 1 7949.30 8394.01 123.76 o 10 4 1 25.31 6.52 9.55 o 12 4 1 4221.12 4147.04 117.19 o 14 4 1 1982.48 1940.88 52.29 o 16 4 1 637.23 615.46 24.21 o -17 5 1 139.52 213.13 18.21 o -15 5 1 180.13 258.58 18.00 o -13 5 1 236.85 289.50 26.69 o -11 5 1 2677.89 2661.92 30.24 o -9 5 1 994.44 1014.25 32.53 o -7 5 1 6.28 23.46 5.72 o -5 5 1 9272.31 9730.33 298.52 o -3 5 1 3.89 74.41 7.04 o -1 5 1 7800.46 6738.97 327.74 o 1 5 1 62.73 169.17 11.39 o 3 5 1 3309.57 3851.32 135.96 o 5 5 1 6.26 54.04 5.59 o 7 5 1 5798.58 5621.57 152.52 o 9 5 1 183.16 244.63 13.73 o 11 5 1 277.56 311.57 15.03 o 13 5 1 204.68 235.35 20.29 o 15 5 1 605.64 616.33 42.15 o -16 6 1 14.77 60.43 25.15 o -14 6 1 556.93 509.76 19.46 o -12 6 1 6410.82 6292.69 162.90 o -10 6 1 44.57 131.35 8.87 o -8 6 1 771.97 718.69 14.50 o -6 6 1 273.33 274.49 23.15 o -4 6 1 13779.19 13427.74 478.09 o -2 6 1 12634.14 12250.91 494.06 o 0 6 1 748.60 921.20 37.92 o 2 6 1 2977.24 2553.19 83.67 o 4 6 1 4012.65 4185.61 129.44 o 6 6 1 13307.44 13381.10 370.02 o 8 6 1 9521.47 9219.83 245.99 o 10 6 1 84.46 66.27 11.20 o 12 6 1 871.63 852.25 42.23 o 14 6 1 332.50 427.90 21.59 o -15 7 1 0.31 30.71 27.79 o -13 7 1 1176.91 1206.18 46.77 o -11 7 1 4153.06 4057.99 125.70 o -9 7 1 6549.01 6103.49 181.77 o -7 7 1 905.23 1087.31 35.78 o -5 7 1 1174.54 1135.70 48.75 o -3 7 1 4589.65 4899.39 188.69 o -1 7 1 12256.80 11755.53 539.53 o 1 7 1 74.99 64.44 7.32 o 3 7 1 95.39 163.46 12.80 o 5 7 1 2742.71 2880.15 93.47 o 7 7 1 1487.02 1369.50 52.46 o 9 7 1 1137.69 1153.65 38.70 o 11 7 1 2547.19 2624.68 70.58 o 13 7 1 3731.35 3614.05 120.11 o 15 7 1 239.60 351.72 34.78 o -16 8 1 21.90 31.57 31.27 o -14 8 1 1284.33 1334.23 111.85 o -12 8 1 1614.90 1694.79 114.08 o -10 8 1 2511.40 2469.74 90.81 o -8 8 1 6800.92 6214.46 244.53 o -6 8 1 49.48 117.12 9.72 o -4 8 1 198.01 273.29 9.93 o -2 8 1 24.35 20.31 5.87 o 0 8 1 13263.08 12050.05 536.97 o 2 8 1 8315.85 7659.78 261.14 o 4 8 1 38.63 51.15 8.62 o 6 8 1 677.93 613.83 20.58 o 8 8 1 5.12 15.43 6.36 o 10 8 1 1147.47 1048.51 49.53 o 12 8 1 1218.97 1176.98 63.51 o 14 8 1 1859.38 1801.99 108.34 o -15 9 1 3570.76 3612.11 268.83 o -13 9 1 513.52 430.63 29.99 o -11 9 1 61.30 91.62 12.24 o -9 9 1 20.28 16.95 9.79 o -7 9 1 1631.97 1710.30 63.29 o -5 9 1 3541.53 3551.66 165.74 o -3 9 1 0.25 2.81 5.74 o -1 9 1 314.53 307.66 22.56 o 1 9 1 3288.48 3026.19 143.58 o 3 9 1 4524.25 4221.90 171.11 o 5 9 1 126.05 173.82 12.01 o 7 9 1 656.71 668.51 24.92 o 9 9 1 5148.73 4815.05 199.82 o 11 9 1 2407.49 2180.81 106.46 o 13 9 1 96.48 102.00 21.62 o -14 10 1 5630.08 5462.72 456.52 o -12 10 1 114.82 194.29 37.01 o -10 10 1 8.15 7.20 10.32 o -8 10 1 664.76 676.42 39.10 o -6 10 1 1821.96 1985.30 56.31 o -4 10 1 244.72 324.33 20.72 o -2 10 1 6565.29 6498.30 263.20 o 0 10 1 407.79 395.35 22.30 o 2 10 1 199.60 258.89 12.08 o 4 10 1 85.11 118.41 13.44 o 6 10 1 1165.46 1038.49 52.00 o 8 10 1 3360.87 3296.07 118.23 o 10 10 1 5384.25 4767.34 80.41 o 12 10 1 104.36 134.38 52.66 o -13 11 1 1046.49 987.03 41.07 o -11 11 1 404.53 357.53 31.62 o -9 11 1 0.61 -8.22 9.62 o -7 11 1 3829.94 3558.71 175.73 o -5 11 1 6500.02 6160.86 273.11 o -3 11 1 462.48 489.25 19.77 o -1 11 1 437.87 436.22 15.05 o 1 11 1 1629.62 1652.33 73.57 o 3 11 1 1243.88 1267.51 70.43 o 5 11 1 904.51 898.79 61.26 o 7 11 1 352.28 368.58 20.67 o 9 11 1 797.82 762.83 100.12 o -12 12 1 48.23 78.66 28.02 o -10 12 1 1615.24 1707.94 97.70 o -8 12 1 2098.04 2084.61 111.50 o -6 12 1 846.16 806.69 40.68 o -4 12 1 55.70 55.89 12.15 o -2 12 1 1.69 -9.85 9.91 o 0 12 1 330.31 335.31 16.90 o 2 12 1 858.44 912.77 43.77 o 4 12 1 4839.32 4777.75 201.45 o 6 12 1 5597.27 5411.35 242.60 o 8 12 1 150.98 181.26 18.39 o 10 12 1 1408.75 1283.08 157.38 o -11 13 1 1158.32 1055.52 243.83 o -9 13 1 577.79 586.46 34.72 o -7 13 1 33.66 49.66 20.75 o -5 13 1 119.64 150.56 29.47 o -3 13 1 2137.74 2125.61 93.31 o -1 13 1 1.20 30.39 15.61 o 1 13 1 60.71 73.82 13.44 o 3 13 1 2022.28 2125.97 61.96 o 5 13 1 9028.90 8940.45 337.30 o 7 13 1 422.15 473.32 24.37 o 9 13 1 150.00 163.02 25.09 o -10 14 1 1021.63 979.32 44.78 o -8 14 1 198.79 226.55 29.37 o -6 14 1 38.60 28.11 12.83 o -4 14 1 6034.58 5994.81 252.24 o -2 14 1 6597.36 6448.53 209.77 o 0 14 1 415.34 487.65 50.71 o 2 14 1 2709.11 2638.71 114.14 o 4 14 1 270.99 302.69 19.82 o 6 14 1 1547.34 1452.76 39.84 o 8 14 1 781.62 759.97 40.84 o -7 15 1 13.93 35.15 15.18 o -5 15 1 2859.91 2837.43 83.96 o -3 15 1 4829.74 4638.91 175.12 o -1 15 1 17.05 59.15 20.71 o 1 15 1 203.01 249.47 20.89 o 3 15 1 120.63 163.66 19.14 o 5 15 1 758.34 718.55 45.47 o -4 16 1 98.69 124.41 17.12 o -2 16 1 22.73 45.40 24.25 o 0 16 1 2.39 38.74 15.16 o 2 16 1 1834.52 1865.87 98.90 o -18 0 2 53.81 57.09 25.15 o -16 0 2 11147.99 11076.78 340.57 o -14 0 2 2413.15 2666.17 178.78 o -12 0 2 2728.66 2643.24 72.88 o -10 0 2 2034.35 2154.37 74.77 o -8 0 2 1421.75 1372.91 66.25 o -6 0 2 34271.39 35169.21 676.38 o -4 0 2 42229.05 46887.33 1704.33 o -2 0 2 21979.47 20039.91 348.68 o 0 0 2 54056.73 53974.41 5447.40 o 2 0 2 23681.58 25367.82 1029.26 o 4 0 2 19223.78 20715.18 597.11 o 6 0 2 22.95 17.76 11.99 o 8 0 2 1110.40 1017.25 32.20 o 10 0 2 3391.69 3275.95 60.35 o 12 0 2 938.14 998.93 80.35 o 14 0 2 527.96 615.41 65.86 o 16 0 2 978.22 1110.10 145.74 o -19 1 2 43.72 56.94 34.24 o -17 1 2 116.46 173.40 30.55 o -15 1 2 6454.16 6536.58 97.05 o -13 1 2 8424.97 8210.72 159.61 o -11 1 2 7641.66 7895.87 141.58 o -9 1 2 1106.02 1097.18 20.81 o -7 1 2 23646.50 25159.97 694.73 o -5 1 2 33354.91 34483.05 506.12 o -3 1 2 34.22 31.49 4.58 o -1 1 2 3667.73 2813.03 24.05 o 1 1 2 32297.35 33058.51 1261.71 o 3 1 2 2645.56 2506.87 60.94 o 5 1 2 10540.69 11631.10 201.56 o 7 1 2 6.87 15.39 7.21 o 9 1 2 2872.18 2881.21 46.83 o 11 1 2 1871.95 1884.34 40.35 o 13 1 2 105.87 163.10 16.05 o 15 1 2 29.27 81.99 26.71 o -18 2 2 198.47 288.33 37.30 o -16 2 2 21.59 76.48 22.33 o -14 2 2 11.91 37.93 13.81 o -12 2 2 952.17 1007.65 38.33 o -10 2 2 8365.44 8400.40 166.45 o -8 2 2 312.69 281.15 17.43 o -6 2 2 1022.77 1059.32 22.32 o -4 2 2 1044.49 1120.35 37.16 o -2 2 2 72827.66 65687.33 3628.84 o 0 2 2 15107.51 16325.77 501.65 o 2 2 2 3603.68 3829.79 97.97 o 4 2 2 191.20 308.72 20.08 o 6 2 2 109.56 125.03 9.28 o 8 2 2 564.46 640.82 16.89 o 10 2 2 607.57 668.97 22.08 o 12 2 2 5790.06 5493.78 121.51 o 14 2 2 26.44 46.09 14.67 o -17 3 2 607.34 681.77 30.51 o -15 3 2 1893.66 1887.57 100.99 o -13 3 2 317.63 332.71 15.21 o -11 3 2 21265.67 21725.26 468.82 o -9 3 2 39002.55 39866.17 571.99 o -7 3 2 1027.67 1054.91 16.87 o -5 3 2 4992.18 4966.07 125.10 o -3 3 2 636.94 812.99 21.73 o -1 3 2 13627.28 12450.82 668.27 o 1 3 2 13498.35 15190.74 324.11 o 3 3 2 7232.22 8304.79 236.61 o 5 3 2 3378.18 3518.97 114.79 o 7 3 2 184.79 252.78 11.73 o 9 3 2 1374.05 1462.88 24.73 o 11 3 2 2738.28 2777.13 76.38 o 13 3 2 1462.31 1472.82 68.55 o 15 3 2 3626.85 3633.29 70.24 o -18 4 2 9397.50 9028.09 401.57 o -16 4 2 1779.09 1760.99 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1471.36 76.63 o -10 2 15 25.84 142.69 27.19 o