#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012996.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_2012996_Fobs loop_ _publ_author_name 'Fern\'andez, Daniel' 'Vega, Daniel' 'Goeta, Andr\'es' _publ_section_title ; The calcium-binding properties of pamidronate, a bone-resorption inhibitor ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m494 _journal_page_last m497 _journal_volume 58 _journal_year 2002 _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 119.031 _cell_angle_gamma 90.000 _cell_length_a 14.2921 _cell_length_b 14.2755 _cell_length_c 11.1465 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7000 _cod_data_source_file ob1076Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' apdca in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.71 _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 7060.30 10167.71 149.87 o 4 0 0 118137.68 129827.57 1884.32 o 6 0 0 12509.17 14091.86 208.49 o 8 0 0 15795.88 15908.15 236.29 o 10 0 0 3935.41 4175.98 67.95 o 12 0 0 1066.96 1113.62 25.23 o 14 0 0 1831.48 1689.33 44.06 o 16 0 0 2909.11 2964.82 101.15 o 1 1 0 45577.37 45347.16 479.12 o 3 1 0 2602.04 1993.10 22.41 o 5 1 0 19737.36 22222.92 230.25 o 7 1 0 9722.51 9658.85 102.56 o 9 1 0 5546.30 6190.58 68.16 o 11 1 0 3.95 9.78 4.26 o 13 1 0 1044.80 1013.50 30.01 o 15 1 0 3588.94 3653.99 66.71 o 17 1 0 7.00 18.39 13.00 o 0 2 0 3357.60 2549.04 38.66 o 2 2 0 3312.66 2456.03 29.60 o 4 2 0 12509.55 13484.24 140.46 o 6 2 0 25571.57 27956.51 289.49 o 8 2 0 5769.33 6083.95 66.55 o 10 2 0 813.84 600.93 12.53 o 12 2 0 29.00 6.45 4.91 o 14 2 0 66.29 71.13 8.36 o 16 2 0 3.08 2.88 9.59 o 1 3 0 139.64 254.78 5.59 o 3 3 0 237.76 130.37 9.03 o 5 3 0 12326.88 11611.32 121.78 o 7 3 0 8572.36 8633.32 92.28 o 9 3 0 8757.60 8677.15 93.88 o 11 3 0 367.51 380.84 15.49 o 13 3 0 796.83 710.97 18.05 o 15 3 0 825.72 770.22 23.76 o 17 3 0 1530.30 1662.88 75.53 o 0 4 0 12130.27 10299.85 152.40 o 2 4 0 32219.33 34345.43 389.75 o 4 4 0 3862.43 4304.47 51.79 o 6 4 0 15.77 44.18 4.31 o 8 4 0 70.28 102.32 6.15 o 10 4 0 4074.57 3794.31 44.51 o 12 4 0 414.15 400.70 13.77 o 14 4 0 231.61 249.36 12.61 o 16 4 0 1119.40 1128.16 30.56 o 1 5 0 8142.56 7480.92 79.16 o 3 5 0 10352.66 10701.85 123.82 o 5 5 0 9571.43 9740.67 126.74 o 7 5 0 17932.15 17896.26 187.35 o 9 5 0 1087.94 992.92 18.43 o 11 5 0 10473.13 11089.13 148.71 o 13 5 0 4558.74 4653.30 69.42 o 15 5 0 91.65 74.58 9.48 o 17 5 0 1694.03 1665.10 50.62 o 0 6 0 12702.97 12291.73 181.96 o 2 6 0 13329.53 14365.71 165.16 o 4 6 0 12526.88 12998.81 168.95 o 6 6 0 1361.76 1338.98 19.92 o 8 6 0 133.96 130.87 5.65 o 10 6 0 2396.26 2454.02 39.52 o 12 6 0 2215.52 2065.33 44.94 o 14 6 0 289.01 240.29 12.89 o 16 6 0 88.79 60.53 11.87 o 1 7 0 1900.96 2178.23 25.82 o 3 7 0 471.40 709.02 12.46 o 5 7 0 1205.09 1124.67 28.09 o 7 7 0 5608.31 5536.49 61.39 o 9 7 0 4550.82 4209.40 61.37 o 11 7 0 2152.31 2110.67 53.75 o 13 7 0 1505.04 1405.44 32.96 o 15 7 0 430.81 402.61 18.93 o 0 8 0 2949.79 2868.06 47.26 o 2 8 0 770.93 682.37 12.49 o 4 8 0 1114.95 1229.87 18.81 o 6 8 0 2031.96 1712.74 30.54 o 8 8 0 8149.67 7633.99 104.39 o 10 8 0 74.55 99.32 8.53 o 12 8 0 16.09 15.31 7.33 o 14 8 0 26.63 35.18 10.09 o 16 8 0 36.90 31.31 12.09 o 1 9 0 206.54 129.08 5.48 o 3 9 0 1855.14 1845.94 26.16 o 5 9 0 785.51 1048.86 17.36 o 7 9 0 1982.57 2134.54 35.10 o 9 9 0 1601.83 1522.91 35.14 o 11 9 0 451.07 425.70 16.69 o 13 9 0 2878.02 2897.96 82.95 o 15 9 0 4722.52 5017.80 90.45 o 0 10 0 24615.15 24260.15 358.36 o 2 10 0 214.21 202.97 7.72 o 4 10 0 374.41 281.87 9.20 o 6 10 0 526.84 589.20 15.48 o 8 10 0 314.11 296.39 12.16 o 10 10 0 1616.53 1560.66 29.77 o 12 10 0 1123.88 1087.48 29.56 o 14 10 0 5439.64 5241.96 93.97 o 1 11 0 21.03 47.94 4.80 o 3 11 0 490.39 437.99 11.27 o 5 11 0 114.28 124.68 8.41 o 7 11 0 1719.83 1670.04 30.28 o 9 11 0 14.99 18.13 8.57 o 11 11 0 1209.41 1204.59 31.32 o 13 11 0 1355.37 1357.59 56.19 o 15 11 0 811.61 838.70 28.31 o 0 12 0 2242.62 2146.78 40.48 o 2 12 0 789.62 749.79 15.11 o 4 12 0 217.15 183.68 11.95 o 6 12 0 9533.07 9382.41 127.72 o 8 12 0 575.56 560.97 34.49 o 10 12 0 99.89 91.04 12.79 o 12 12 0 408.93 419.72 19.83 o 14 12 0 159.18 136.31 15.13 o 1 13 0 58.94 66.20 5.70 o 3 13 0 44.54 44.42 7.00 o 5 13 0 1.02 6.37 6.06 o 7 13 0 305.09 320.84 13.76 o 9 13 0 3054.84 3212.64 85.56 o 11 13 0 15.58 32.87 10.85 o 13 13 0 374.14 388.97 21.21 o 0 14 0 44.65 34.15 7.58 o 2 14 0 1752.78 1653.29 26.52 o 4 14 0 121.13 133.14 14.73 o 6 14 0 1937.82 1826.47 38.14 o 8 14 0 1160.03 1077.08 29.56 o 10 14 0 1104.05 1133.27 31.84 o 12 14 0 376.91 416.00 21.71 o 1 15 0 411.76 406.61 12.32 o 3 15 0 1560.94 1587.76 30.02 o 5 15 0 12.73 23.21 10.94 o 7 15 0 5877.51 6041.54 103.13 o 9 15 0 721.89 751.02 25.27 o 11 15 0 2358.45 2435.20 53.32 o 0 16 0 2449.74 2386.63 153.69 o 2 16 0 4.33 -0.86 7.00 o 4 16 0 1850.74 1793.76 39.42 o 6 16 0 484.37 494.38 20.21 o 8 16 0 0.91 14.24 10.23 o 10 16 0 2.85 -9.06 10.56 o 1 17 0 2428.18 2434.22 41.53 o 3 17 0 201.88 185.02 14.11 o 5 17 0 2278.34 2522.83 52.07 o 7 17 0 1440.78 1469.20 45.34 o 9 17 0 64.46 43.45 12.37 o 0 18 0 1917.88 1828.55 70.94 o 2 18 0 485.83 473.52 26.93 o 4 18 0 336.62 302.34 17.44 o 6 18 0 421.20 476.67 21.71 o 8 18 0 119.42 119.54 14.82 o 1 19 0 20.34 17.08 18.39 o 3 19 0 154.62 133.46 17.58 o 5 19 0 25.01 25.51 12.37 o -17 1 1 34.71 34.74 12.51 o -15 1 1 53.30 48.39 7.47 o -13 1 1 863.60 789.49 16.64 o -11 1 1 2120.04 2306.02 29.48 o -9 1 1 2653.43 2600.20 31.27 o -7 1 1 8487.62 8418.00 89.70 o -5 1 1 3564.63 2870.76 32.07 o -3 1 1 492.55 424.19 9.58 o -1 1 1 10275.26 10289.16 131.82 o 1 1 1 95.67 64.04 2.79 o 3 1 1 3631.01 3109.00 33.85 o 5 1 1 46.72 129.24 7.81 o 7 1 1 908.01 752.86 13.71 o 9 1 1 863.64 731.88 12.60 o 11 1 1 304.20 282.96 10.08 o 13 1 1 426.71 391.30 16.17 o 15 1 1 36.79 26.07 19.70 o 17 1 1 594.50 606.92 30.65 o -18 2 1 35.00 2.63 19.70 o -16 2 1 23.87 22.97 11.00 o -14 2 1 88.28 97.51 7.58 o -12 2 1 306.38 288.71 9.01 o -10 2 1 8118.91 8112.64 88.27 o -8 2 1 52.19 49.96 4.11 o -6 2 1 10944.90 11145.16 117.14 o -4 2 1 6082.88 6365.00 67.37 o -2 2 1 10751.42 11421.27 131.08 o 0 2 1 115.95 39.31 2.53 o 2 2 1 7343.48 7365.59 95.20 o 4 2 1 7202.95 7471.55 79.15 o 6 2 1 1193.30 1415.30 17.98 o 8 2 1 27689.91 29040.78 301.72 o 10 2 1 853.23 613.96 11.81 o 12 2 1 5251.62 5343.93 76.61 o 14 2 1 5.99 20.59 8.83 o 16 2 1 626.22 661.75 29.25 o -17 3 1 1475.94 1469.93 44.56 o -15 3 1 149.19 116.77 10.05 o -13 3 1 325.97 282.77 10.37 o -11 3 1 383.98 445.53 10.39 o -9 3 1 796.96 835.47 13.40 o -7 3 1 4645.26 5410.08 59.14 o -5 3 1 8344.66 7786.82 82.56 o -3 3 1 19537.38 21300.18 242.68 o -1 3 1 307.99 244.59 7.12 o 1 3 1 30696.55 30299.31 341.92 o 3 3 1 9571.42 10242.75 130.97 o 5 3 1 4685.17 5006.04 54.37 o 7 3 1 400.96 449.59 8.80 o 9 3 1 128.46 166.72 6.32 o 11 3 1 1616.11 1678.55 30.02 o 13 3 1 2620.36 2655.58 43.76 o 15 3 1 1864.01 1804.43 45.94 o 17 3 1 433.22 445.31 39.41 o -18 4 1 533.58 603.12 29.68 o -16 4 1 399.53 372.55 17.91 o -14 4 1 35.17 48.64 7.84 o -12 4 1 1031.32 1073.96 28.69 o -10 4 1 4.02 9.66 3.85 o -8 4 1 109.83 43.81 3.69 o -6 4 1 1051.48 1091.18 14.75 o -4 4 1 17182.19 17545.00 200.64 o -2 4 1 8471.58 9164.45 105.84 o 0 4 1 6046.51 6024.92 63.88 o 2 4 1 19894.64 20607.87 262.49 o 4 4 1 753.52 655.50 12.48 o 6 4 1 11166.83 12218.24 128.81 o 8 4 1 239.02 252.42 8.13 o 10 4 1 1429.16 1236.88 33.37 o 12 4 1 648.61 565.79 16.19 o 14 4 1 497.52 497.59 32.76 o 16 4 1 29.63 28.90 11.61 o -17 5 1 28.26 50.07 14.86 o -15 5 1 4.29 6.39 7.33 o -13 5 1 111.68 99.75 12.11 o -11 5 1 2261.77 2108.55 43.21 o -9 5 1 219.53 136.15 10.21 o -7 5 1 350.36 208.31 6.56 o -5 5 1 163.93 264.47 11.87 o -3 5 1 32418.01 35247.00 400.21 o -1 5 1 3349.69 3024.89 33.51 o 1 5 1 12896.99 16082.16 167.26 o 3 5 1 4656.19 5283.38 71.08 o 5 5 1 6170.16 6724.55 79.56 o 7 5 1 10724.96 10713.09 124.44 o 9 5 1 130.64 190.65 12.84 o 11 5 1 1755.49 1478.26 27.89 o 13 5 1 1.45 10.81 6.72 o 15 5 1 1647.70 1662.60 39.42 o -16 6 1 640.47 646.96 52.48 o -14 6 1 1381.15 1309.44 31.54 o -12 6 1 7925.71 7862.29 108.66 o -10 6 1 1047.86 963.56 16.44 o -8 6 1 1631.31 1858.43 23.83 o -6 6 1 1586.23 1739.08 27.01 o -4 6 1 5443.83 6140.64 72.95 o -2 6 1 1430.43 1825.11 24.19 o 0 6 1 5524.81 5752.52 61.92 o 2 6 1 342.64 429.37 12.99 o 4 6 1 2430.60 2331.98 34.79 o 6 6 1 2182.83 2098.70 28.59 o 8 6 1 3247.03 3228.14 48.75 o 10 6 1 5097.53 5068.56 73.37 o 12 6 1 582.27 667.00 29.96 o 14 6 1 1864.07 1775.58 34.25 o 16 6 1 3501.23 3608.39 86.37 o -17 7 1 1817.63 1868.53 59.93 o -15 7 1 501.96 534.23 20.92 o -13 7 1 4445.64 4614.19 69.08 o -11 7 1 861.38 921.65 22.33 o -9 7 1 539.28 394.16 14.88 o -7 7 1 6870.51 6842.02 82.56 o -5 7 1 23.06 48.36 5.03 o -3 7 1 5680.57 6046.99 72.24 o -1 7 1 317.00 280.48 7.05 o 1 7 1 31997.26 32939.95 340.51 o 3 7 1 1840.61 1758.83 26.93 o 5 7 1 245.19 188.01 12.51 o 7 7 1 95.16 87.12 7.58 o 9 7 1 784.70 676.72 16.83 o 11 7 1 1.05 10.70 6.66 o 13 7 1 198.12 196.23 11.82 o 15 7 1 2689.47 2790.18 135.60 o -16 8 1 27.24 32.60 11.52 o -14 8 1 1115.49 1023.96 28.52 o -12 8 1 1075.14 984.08 22.22 o -10 8 1 741.51 796.96 18.69 o -8 8 1 283.99 260.37 15.47 o -6 8 1 8853.98 8756.16 116.70 o -4 8 1 1031.41 977.12 15.87 o -2 8 1 304.75 280.67 7.92 o 0 8 1 4991.59 5869.26 63.97 o 2 8 1 5003.54 5437.87 65.78 o 4 8 1 4982.70 4940.71 60.91 o 6 8 1 663.65 733.41 17.00 o 8 8 1 18200.11 18049.07 235.88 o 10 8 1 1192.59 1067.84 23.11 o 12 8 1 1121.38 1146.01 35.27 o 14 8 1 317.39 353.65 25.15 o -15 9 1 113.39 119.85 15.55 o -13 9 1 153.04 164.98 13.61 o -11 9 1 11.20 12.97 6.27 o -9 9 1 909.71 823.03 18.84 o -7 9 1 1076.50 1209.24 35.00 o -5 9 1 1916.42 2306.19 35.12 o -3 9 1 781.60 674.73 12.84 o -1 9 1 8767.41 8296.62 89.45 o 1 9 1 1533.29 1391.79 18.72 o 3 9 1 4224.00 4547.93 56.58 o 5 9 1 338.44 464.73 16.17 o 7 9 1 4018.53 4175.85 61.54 o 9 9 1 5882.64 6356.41 90.11 o 11 9 1 1580.16 1629.71 47.16 o 13 9 1 18.03 13.49 10.09 o 15 9 1 10.80 26.99 11.87 o -16 10 1 559.01 606.73 43.31 o -14 10 1 51.83 77.57 12.32 o -12 10 1 159.66 118.00 12.09 o -10 10 1 2008.15 1823.89 43.18 o -8 10 1 1028.68 1030.37 30.10 o -6 10 1 139.41 149.22 7.41 o -4 10 1 111.63 107.34 6.32 o -2 10 1 5772.75 5920.50 72.36 o 0 10 1 2098.71 2246.55 28.14 o 2 10 1 2838.18 3017.04 39.91 o 4 10 1 251.40 248.69 10.62 o 6 10 1 243.90 231.43 13.13 o 8 10 1 676.53 594.82 43.04 o 10 10 1 2382.86 2327.84 40.35 o 12 10 1 143.74 155.92 16.32 o 14 10 1 348.98 349.19 36.17 o -15 11 1 961.73 1083.92 39.94 o -13 11 1 1051.65 1170.66 31.80 o -11 11 1 1132.16 1271.38 31.84 o -9 11 1 3306.13 3228.61 59.64 o -7 11 1 794.09 774.52 18.30 o -5 11 1 3.60 19.81 5.11 o -3 11 1 819.33 786.46 14.97 o -1 11 1 3183.67 3329.97 39.58 o 1 11 1 497.85 478.22 10.33 o 3 11 1 2843.15 2783.78 43.17 o 5 11 1 3179.98 2886.63 45.28 o 7 11 1 306.13 306.48 12.53 o 9 11 1 104.65 88.91 9.22 o 11 11 1 0.49 4.38 9.04 o 13 11 1 120.92 130.49 18.68 o -14 12 1 11.92 35.89 11.61 o -12 12 1 565.41 498.39 20.45 o -10 12 1 6500.33 6574.29 127.64 o -8 12 1 930.58 971.08 26.01 o -6 12 1 2523.41 2552.62 41.13 o -4 12 1 135.07 153.41 7.87 o -2 12 1 8395.56 8824.28 106.19 o 0 12 1 24.74 25.74 4.67 o 2 12 1 119.76 92.60 6.53 o 4 12 1 7233.69 7896.92 108.52 o 6 12 1 5974.21 6043.45 86.34 o 8 12 1 1202.34 1268.21 26.54 o 10 12 1 33.16 38.99 16.62 o 12 12 1 481.83 532.14 25.67 o -13 13 1 1285.99 1353.03 37.77 o -11 13 1 2253.35 2349.83 69.41 o -9 13 1 3140.93 3245.03 61.67 o -7 13 1 108.57 84.42 11.85 o -5 13 1 41.73 48.65 7.07 o -3 13 1 12994.36 12875.32 152.71 o -1 13 1 1996.59 1803.17 31.62 o 1 13 1 3547.63 3489.76 42.24 o 3 13 1 9.57 11.72 6.06 o 5 13 1 4299.71 4262.26 64.17 o 7 13 1 2208.39 2119.37 37.87 o 9 13 1 149.47 162.79 16.39 o 11 13 1 299.32 345.25 27.19 o 13 13 1 874.93 987.14 31.08 o -12 14 1 419.26 446.89 21.48 o -10 14 1 12.68 -2.29 9.27 o -8 14 1 1410.56 1268.41 31.84 o -6 14 1 1228.76 1135.40 36.43 o -4 14 1 4939.01 5030.87 73.04 o -2 14 1 1822.83 2023.37 30.75 o 0 14 1 317.38 355.44 11.26 o 2 14 1 1657.06 1609.93 29.55 o 4 14 1 359.92 378.65 13.88 o 6 14 1 942.56 944.87 25.03 o 8 14 1 1158.77 1225.34 32.08 o 10 14 1 2301.37 2332.57 61.76 o 12 14 1 2008.70 1955.06 70.28 o -11 15 1 195.45 282.74 18.38 o -9 15 1 176.27 182.94 14.90 o -7 15 1 2408.17 2322.32 48.28 o -5 15 1 1161.17 1211.20 30.08 o -3 15 1 340.54 343.86 13.22 o -1 15 1 13.12 1.20 5.50 o 1 15 1 2178.73 2011.75 35.46 o 3 15 1 2005.46 1852.25 33.80 o 5 15 1 11.41 17.32 7.84 o 7 15 1 2.73 -7.47 9.33 o 9 15 1 1196.97 1153.08 32.35 o 11 15 1 893.88 947.20 34.70 o -10 16 1 330.08 359.12 20.16 o -8 16 1 3.70 12.91 10.35 o -6 16 1 176.59 198.90 18.70 o -4 16 1 25.79 47.86 9.80 o -2 16 1 314.14 302.17 14.22 o 0 16 1 3191.37 3157.02 50.06 o 2 16 1 5427.88 5356.61 78.80 o 4 16 1 1061.55 1054.68 24.61 o 6 16 1 12.26 21.78 10.30 o 8 16 1 38.04 42.09 11.87 o 10 16 1 70.15 84.29 16.15 o -9 17 1 160.21 175.23 15.93 o -7 17 1 1357.62 1448.49 36.39 o -5 17 1 64.89 75.01 15.20 o -3 17 1 1596.94 1709.62 38.39 o -1 17 1 384.01 359.02 16.59 o 1 17 1 6425.87 6512.15 108.96 o 3 17 1 2275.76 2174.57 54.61 o 5 17 1 0.21 9.33 10.35 o 7 17 1 86.06 76.45 13.29 o 9 17 1 182.86 238.41 18.17 o -8 18 1 81.45 69.70 16.24 o -6 18 1 5158.47 5412.36 95.79 o -4 18 1 1267.55 1260.18 32.82 o -2 18 1 11.67 23.24 13.79 o 0 18 1 19.55 61.74 18.39 o 2 18 1 877.62 931.20 33.94 o 4 18 1 176.06 180.20 15.17 o 6 18 1 620.75 673.34 25.00 o -7 19 1 681.56 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