#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:45:19 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180802 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/33/2013328.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_2013328_Fobs loop_ _publ_author_name 'Fern\'andez, Daniel' 'Vega, Daniel' 'Ellena, Javier A.' _publ_section_title ; Two members of the bisphosphonate class of drugs: a zwitterion and a molecular compound ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o289 _journal_page_last o292 _journal_volume 59 _journal_year 2003 _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 11.6660 _cell_length_b 12.9370 _cell_length_c 5.7140 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.7691 _cod_data_source_file na1606Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' apdao in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.26 _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+1/2, -y+1/2, -z' '-x, 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 1474.47 1372.55 50.79 o 4 0 0 7950.42 8740.69 180.11 o 6 0 0 202.04 252.98 17.12 o 8 0 0 97.47 97.77 16.55 o 10 0 0 281.80 287.92 25.47 o 12 0 0 943.16 936.63 45.28 o 14 0 0 0.20 -18.25 22.78 o 2 1 0 235.05 252.03 27.31 o 3 1 0 4404.21 4524.97 80.39 o 4 1 0 837.74 846.77 25.06 o 5 1 0 579.81 591.35 21.93 o 6 1 0 90.18 98.24 9.48 o 7 1 0 906.57 986.24 42.80 o 8 1 0 2783.94 2551.33 77.80 o 9 1 0 152.48 133.72 13.44 o 10 1 0 348.59 344.27 19.11 o 11 1 0 76.91 38.53 16.98 o 12 1 0 11.34 3.54 12.00 o 13 1 0 34.95 37.15 19.45 o 14 1 0 127.98 134.07 16.47 o 15 1 0 30.90 47.93 14.57 o 0 2 0 8315.08 7578.11 145.80 o 1 2 0 3266.55 3343.25 125.00 o 2 2 0 1544.88 1505.74 58.50 o 3 2 0 3996.44 4188.54 110.50 o 4 2 0 13.52 24.02 9.06 o 5 2 0 169.59 147.68 9.75 o 6 2 0 469.88 427.47 20.73 o 7 2 0 2098.93 2109.63 65.93 o 8 2 0 1298.88 1277.05 40.91 o 9 2 0 768.25 773.09 33.04 o 10 2 0 7.99 30.66 9.64 o 11 2 0 605.31 543.47 45.84 o 12 2 0 287.91 317.73 21.34 o 13 2 0 33.22 17.93 15.92 o 14 2 0 41.38 43.89 15.36 o 15 2 0 13.71 20.62 42.09 o 1 3 0 1776.68 1535.61 47.16 o 2 3 0 6470.80 6497.01 140.99 o 3 3 0 42.80 40.80 6.94 o 4 3 0 14.23 15.30 8.28 o 5 3 0 317.30 434.15 20.73 o 6 3 0 89.49 71.03 10.12 o 7 3 0 9.65 21.96 8.49 o 8 3 0 687.88 700.47 31.69 o 9 3 0 813.74 755.23 25.95 o 10 3 0 2003.19 1957.72 65.73 o 11 3 0 132.91 141.28 21.93 o 12 3 0 103.78 105.26 15.46 o 13 3 0 146.41 143.62 17.65 o 14 3 0 557.68 585.90 28.81 o 0 4 0 1504.06 1412.16 47.47 o 1 4 0 538.59 514.01 18.82 o 2 4 0 1510.83 1629.65 54.54 o 3 4 0 3.32 4.51 6.60 o 4 4 0 811.34 897.34 30.21 o 5 4 0 300.60 268.38 12.66 o 6 4 0 2208.37 2180.80 65.08 o 7 4 0 502.00 496.53 18.45 o 8 4 0 197.57 182.60 15.85 o 9 4 0 318.66 281.64 17.65 o 10 4 0 784.90 805.64 27.06 o 11 4 0 269.59 276.14 19.34 o 12 4 0 1.15 13.69 11.15 o 13 4 0 149.21 167.64 38.63 o 14 4 0 10.13 32.22 19.74 o 1 5 0 547.87 586.59 19.44 o 2 5 0 4541.92 4949.76 109.53 o 3 5 0 4536.99 4538.93 112.93 o 4 5 0 30.70 27.88 10.82 o 5 5 0 448.71 399.02 20.23 o 6 5 0 66.28 67.33 9.45 o 7 5 0 3725.05 3502.64 92.73 o 8 5 0 189.60 187.21 14.20 o 9 5 0 312.18 310.27 17.58 o 10 5 0 131.07 125.39 20.02 o 11 5 0 184.59 161.12 17.20 o 12 5 0 14.14 7.21 12.35 o 13 5 0 1.47 29.20 16.84 o 14 5 0 23.60 19.35 14.14 o 0 6 0 1112.21 988.00 35.02 o 1 6 0 4065.70 3988.59 198.65 o 2 6 0 785.02 817.28 76.76 o 3 6 0 62.62 42.29 7.95 o 4 6 0 288.46 277.03 12.90 o 5 6 0 395.29 367.81 19.74 o 6 6 0 485.34 476.86 41.38 o 7 6 0 135.41 111.81 14.86 o 8 6 0 0.70 -2.61 9.57 o 9 6 0 106.13 101.91 15.92 o 10 6 0 718.76 709.80 27.09 o 11 6 0 173.54 147.05 16.96 o 12 6 0 112.22 91.52 16.17 o 13 6 0 398.76 386.56 24.35 o 14 6 0 159.55 104.75 18.88 o 1 7 0 4.51 -7.50 7.50 o 2 7 0 10.89 2.44 7.05 o 3 7 0 21.61 22.29 8.33 o 4 7 0 177.36 183.06 12.29 o 5 7 0 217.64 259.24 37.56 o 6 7 0 95.42 102.70 36.79 o 7 7 0 130.98 151.55 26.67 o 8 7 0 172.08 184.91 34.59 o 9 7 0 30.78 24.96 14.86 o 10 7 0 302.65 295.10 18.70 o 11 7 0 5.18 -13.15 13.15 o 12 7 0 19.06 22.83 13.00 o 13 7 0 211.62 232.56 21.35 o 0 8 0 881.92 857.88 27.69 o 1 8 0 31.51 30.64 8.85 o 2 8 0 863.46 838.54 28.06 o 3 8 0 576.46 553.04 49.59 o 4 8 0 8.19 20.81 8.53 o 5 8 0 326.94 302.99 16.98 o 6 8 0 582.97 542.76 21.08 o 7 8 0 41.57 45.50 10.84 o 8 8 0 4.59 22.69 10.33 o 9 8 0 236.62 232.58 18.15 o 10 8 0 191.83 200.43 17.77 o 11 8 0 360.61 335.98 22.70 o 12 8 0 43.33 19.98 16.56 o 13 8 0 38.25 51.50 14.80 o 1 9 0 221.15 218.67 13.74 o 2 9 0 2.29 -0.83 8.80 o 3 9 0 1364.40 1334.99 64.94 o 4 9 0 125.12 121.05 13.46 o 5 9 0 237.91 229.71 19.17 o 6 9 0 7.70 0.89 15.56 o 7 9 0 238.12 238.25 16.79 o 8 9 0 387.74 374.64 21.03 o 9 9 0 65.76 82.20 13.61 o 10 9 0 11.78 -5.65 13.65 o 11 9 0 87.68 108.67 16.06 o 12 9 0 115.14 120.12 18.00 o 0 10 0 3737.50 3553.32 97.71 o 1 10 0 241.05 243.16 21.29 o 2 10 0 29.70 37.86 9.72 o 3 10 0 21.56 26.69 13.30 o 4 10 0 964.98 874.09 29.71 o 5 10 0 64.47 89.01 13.61 o 6 10 0 297.03 231.04 17.52 o 7 10 0 28.32 15.44 12.00 o 8 10 0 39.61 36.32 13.32 o 9 10 0 1.17 -9.05 12.04 o 10 10 0 38.69 35.81 15.81 o 11 10 0 17.49 22.97 15.56 o 12 10 0 63.47 71.61 16.52 o 1 11 0 435.31 433.24 19.56 o 2 11 0 96.17 106.15 19.67 o 3 11 0 143.16 139.48 13.51 o 4 11 0 386.55 422.65 20.81 o 5 11 0 243.08 225.00 17.46 o 6 11 0 56.63 39.85 15.14 o 7 11 0 68.66 78.86 22.50 o 8 11 0 548.56 545.00 26.70 o 9 11 0 7.75 -0.09 13.39 o 10 11 0 5.87 16.20 16.13 o 11 11 0 20.19 8.43 14.86 o 0 12 0 18.97 21.12 11.03 o 1 12 0 25.01 29.77 11.45 o 2 12 0 1.71 -11.67 11.67 o 3 12 0 335.70 343.26 19.76 o 4 12 0 19.20 26.02 17.69 o 5 12 0 193.81 185.08 27.17 o 6 12 0 235.07 249.34 19.05 o 7 12 0 90.15 72.67 15.05 o 8 12 0 112.47 105.42 16.62 o 9 12 0 164.80 155.87 17.93 o 10 12 0 2.05 -13.50 13.50 o 1 13 0 16.30 25.65 17.19 o 2 13 0 90.39 83.29 13.54 o 3 13 0 13.64 16.48 11.96 o 4 13 0 37.54 40.77 12.60 o 5 13 0 17.78 30.07 12.23 o 6 13 0 0.04 -2.04 13.29 o 7 13 0 16.42 22.95 12.00 o 8 13 0 31.67 17.25 15.46 o 9 13 0 185.83 222.04 38.20 o 0 14 0 96.80 99.04 15.15 o 1 14 0 54.07 50.04 16.65 o 2 14 0 87.17 69.97 16.30 o 3 14 0 237.89 211.97 20.64 o 4 14 0 1.67 13.98 12.96 o 5 14 0 1.26 17.74 13.19 o 6 14 0 188.66 222.78 33.18 o 7 14 0 5.59 34.43 16.91 o 8 14 0 16.76 3.22 15.25 o 1 15 0 55.99 19.93 16.81 o 2 15 0 48.36 39.34 15.77 o 3 15 0 121.46 143.73 18.15 o 4 15 0 27.41 45.35 14.01 o 5 15 0 125.56 131.56 20.59 o 6 15 0 12.38 6.03 14.83 o 0 16 0 5.14 1.73 14.90 o 1 16 0 200.10 213.48 21.23 o 2 16 0 0.00 30.45 15.92 o 3 16 0 119.24 143.79 19.60 o 4 16 0 1.45 -5.59 14.36 o 1 0 1 2154.86 2252.47 68.13 o 2 0 1 900.21 878.20 25.86 o 3 0 1 865.59 1080.36 66.07 o 4 0 1 9460.23 10025.25 396.51 o 5 0 1 893.31 1135.42 71.59 o 6 0 1 247.33 265.15 23.27 o 7 0 1 315.12 341.95 22.50 o 8 0 1 1236.11 1272.23 42.10 o 9 0 1 619.29 563.76 47.75 o 10 0 1 0.25 4.43 9.95 o 11 0 1 27.31 19.27 13.16 o 12 0 1 70.08 42.55 13.69 o 13 0 1 52.10 48.05 14.36 o 14 0 1 2.49 14.11 29.36 o 15 0 1 8.63 20.57 14.02 o -14 1 1 122.58 104.94 17.75 o -13 1 1 42.19 26.85 14.00 o -12 1 1 502.57 493.39 36.72 o -11 1 1 176.56 188.80 16.63 o -10 1 1 14.59 13.25 9.47 o -9 1 1 194.93 189.37 14.86 o -8 1 1 475.88 455.83 18.29 o -7 1 1 592.33 645.85 24.41 o -6 1 1 866.81 853.17 37.42 o -5 1 1 949.92 1024.40 32.26 o -4 1 1 3998.41 4242.30 184.43 o -3 1 1 744.96 757.07 68.13 o -2 1 1 191.50 170.86 19.45 o -1 1 1 5016.53 4778.02 203.88 o 0 1 1 4671.97 4771.41 274.08 o 1 1 1 5032.09 5231.66 167.80 o 2 1 1 200.07 187.47 7.75 o 3 1 1 746.84 811.08 25.79 o 4 1 1 3957.50 4092.53 96.14 o 5 1 1 957.61 997.41 32.21 o 6 1 1 870.16 882.56 29.41 o 7 1 1 600.96 612.97 20.50 o 8 1 1 481.49 475.01 27.45 o 9 1 1 187.28 181.90 13.90 o 10 1 1 14.75 -1.26 11.05 o 11 1 1 180.60 172.53 15.45 o 12 1 1 507.11 510.26 24.21 o 13 1 1 40.99 32.35 16.91 o 14 1 1 120.84 113.57 18.33 o -14 2 1 242.57 220.24 21.51 o -13 2 1 392.97 420.89 24.80 o -12 2 1 163.31 167.22 17.16 o -11 2 1 69.53 55.25 13.80 o -10 2 1 641.51 620.11 23.16 o -9 2 1 221.49 205.45 14.97 o -8 2 1 353.64 333.84 17.16 o -7 2 1 75.53 92.67 9.65 o -6 2 1 187.74 179.68 12.05 o -5 2 1 956.09 1085.39 69.47 o -4 2 1 1599.83 1604.10 45.52 o -3 2 1 4935.27 4931.97 210.53 o -2 2 1 2707.87 2676.58 65.17 o -1 2 1 3875.71 3772.67 88.43 o 0 2 1 2125.40 2093.42 138.19 o 1 2 1 3888.53 4342.52 75.88 o 2 2 1 2691.64 3080.10 69.82 o 3 2 1 4982.66 5539.91 102.45 o 4 2 1 1631.88 1890.97 59.35 o 5 2 1 965.70 1085.48 34.05 o 6 2 1 187.89 219.24 11.40 o 7 2 1 75.83 93.76 9.81 o 8 2 1 349.28 349.24 16.66 o 9 2 1 219.03 228.87 15.01 o 10 2 1 647.28 616.58 52.00 o 11 2 1 69.70 88.60 12.25 o 12 2 1 161.88 170.61 20.94 o 13 2 1 400.46 404.43 23.21 o 14 2 1 243.86 250.85 34.52 o -14 3 1 29.65 14.43 13.65 o -13 3 1 70.74 78.44 14.65 o -12 3 1 171.33 166.33 27.17 o -11 3 1 125.85 98.43 15.15 o -10 3 1 303.49 317.05 19.60 o -9 3 1 151.66 163.36 13.65 o -8 3 1 1058.48 1001.90 50.02 o -7 3 1 868.60 784.13 67.70 o -6 3 1 2960.06 2918.82 75.25 o -5 3 1 786.53 803.21 27.19 o -4 3 1 1135.85 1118.38 86.94 o -3 3 1 1893.47 1782.44 76.40 o -2 3 1 5054.78 4939.51 96.63 o -1 3 1 45.73 40.77 6.47 o 0 3 1 67.16 65.54 4.94 o 1 3 1 45.35 45.82 11.32 o 2 3 1 5028.95 5633.45 102.04 o 3 3 1 1938.42 2111.28 69.63 o 4 3 1 1155.26 1182.58 44.07 o 5 3 1 768.57 885.64 44.50 o 6 3 1 2940.28 3036.56 141.41 o 7 3 1 879.27 850.14 29.06 o 8 3 1 1061.13 1024.65 33.41 o 9 3 1 155.35 162.58 26.53 o 10 3 1 302.05 299.45 27.66 o 11 3 1 129.66 149.47 14.60 o 12 3 1 171.43 162.91 16.82 o 13 3 1 69.64 76.14 16.70 o 14 3 1 30.10 13.32 32.19 o -14 4 1 145.88 167.67 23.49 o -13 4 1 39.82 69.95 26.67 o -12 4 1 153.47 158.31 17.56 o -11 4 1 797.18 774.61 60.70 o -10 4 1 643.74 616.25 24.96 o -9 4 1 394.50 389.06 26.46 o -8 4 1 537.46 491.75 20.01 o -7 4 1 1015.21 997.50 43.01 o -6 4 1 685.06 671.41 44.14 o -5 4 1 331.11 331.60 14.00 o -4 4 1 618.38 606.17 20.14 o -3 4 1 1134.51 1092.38 35.89 o -2 4 1 2035.34 2037.26 68.48 o -1 4 1 973.39 817.00 70.39 o 0 4 1 0.16 3.11 4.44 o 1 4 1 1001.31 995.18 33.96 o 2 4 1 2071.09 2352.20 72.82 o 3 4 1 1115.99 1329.90 42.32 o 4 4 1 616.05 662.54 22.29 o 5 4 1 327.65 326.88 43.22 o 6 4 1 694.43 699.38 30.07 o 7 4 1 1009.71 1008.94 32.41 o 8 4 1 529.40 542.86 20.75 o 9 4 1 400.58 373.82 23.42 o 10 4 1 656.00 602.95 24.46 o 11 4 1 794.63 748.95 28.80 o 12 4 1 154.42 160.43 28.72 o 13 4 1 39.66 26.62 16.13 o 14 4 1 147.52 150.31 18.74 o -14 5 1 151.00 181.73 28.37 o -13 5 1 84.50 86.21 17.42 o -12 5 1 15.37 29.15 16.77 o -11 5 1 475.35 489.00 24.20 o -10 5 1 326.98 330.61 40.46 o -9 5 1 110.86 149.51 34.31 o -8 5 1 49.64 54.90 26.60 o -7 5 1 436.08 395.79 21.36 o -6 5 1 601.96 615.34 38.41 o -5 5 1 413.36 403.92 44.78 o -4 5 1 101.13 109.76 21.65 o -3 5 1 1222.90 1186.07 35.84 o -2 5 1 1230.30 1121.80 35.01 o -1 5 1 476.24 395.20 13.89 o 0 5 1 475.41 448.30 27.04 o 1 5 1 474.86 528.66 18.06 o 2 5 1 1270.21 1310.75 44.57 o 3 5 1 1258.11 1326.07 100.45 o 4 5 1 101.35 120.76 15.49 o 5 5 1 421.68 405.77 29.64 o 6 5 1 603.72 601.58 20.85 o 7 5 1 434.78 459.77 18.56 o 8 5 1 50.54 73.08 11.23 o 9 5 1 108.66 125.83 14.80 o 10 5 1 327.90 332.82 19.84 o 11 5 1 476.94 484.21 24.86 o 12 5 1 16.63 11.01 16.91 o 13 5 1 84.27 77.72 15.66 o 14 5 1 151.38 195.99 27.94 o -14 6 1 149.18 159.15 21.35 o -13 6 1 3.04 9.31 12.32 o -12 6 1 28.86 16.74 12.69 o -11 6 1 351.20 370.67 21.33 o -10 6 1 93.40 111.82 33.82 o -9 6 1 174.11 176.60 34.17 o -8 6 1 1390.46 1275.97 59.07 o -7 6 1 597.13 571.89 34.38 o -6 6 1 276.44 232.46 14.41 o -5 6 1 612.07 569.10 29.00 o -4 6 1 147.80 160.28 11.90 o -3 6 1 667.39 697.06 23.75 o -2 6 1 1227.89 1180.96 37.06 o -1 6 1 6.94 0.59 8.56 o 0 6 1 9.95 6.43 6.56 o 1 6 1 5.35 3.01 7.92 o 2 6 1 1197.87 1350.44 42.66 o 3 6 1 679.30 761.44 52.14 o 4 6 1 147.72 181.38 15.14 o 5 6 1 631.33 606.94 20.91 o 6 6 1 263.54 246.64 19.74 o 7 6 1 601.04 597.26 21.81 o 8 6 1 1397.50 1448.27 47.78 o 9 6 1 175.90 185.20 19.17 o 10 6 1 94.82 86.71 17.47 o 11 6 1 355.18 356.07 23.00 o 12 6 1 29.18 28.70 13.30 o 13 6 1 3.13 -11.65 14.78 o 14 6 1 148.63 188.78 18.83 o -13 7 1 42.29 55.67 16.70 o -12 7 1 39.20 53.64 20.59 o -11 7 1 20.51 46.24 12.64 o -10 7 1 187.32 187.16 27.73 o -9 7 1 659.12 644.84 62.96 o -8 7 1 494.63 514.89 27.24 o -7 7 1 1416.95 1246.10 83.62 o -6 7 1 822.71 823.19 27.06 o -5 7 1 219.52 193.01 13.63 o -4 7 1 961.52 831.39 34.52 o -3 7 1 987.70 948.11 37.14 o -2 7 1 408.37 384.70 15.60 o -1 7 1 388.10 393.52 16.98 o 0 7 1 762.09 783.00 50.14 o 1 7 1 391.95 430.90 15.31 o 2 7 1 415.80 428.62 16.51 o 3 7 1 989.48 1064.72 48.11 o 4 7 1 960.76 999.91 37.14 o 5 7 1 210.62 223.52 13.41 o 6 7 1 839.10 882.67 28.95 o 7 7 1 1417.82 1350.44 45.77 o 8 7 1 495.41 533.94 22.50 o 9 7 1 656.39 656.60 28.44 o 10 7 1 191.12 206.67 17.11 o 11 7 1 20.25 6.14 13.47 o 12 7 1 38.73 68.38 19.45 o 13 7 1 42.90 27.59 29.43 o -13 8 1 96.05 102.86 15.71 o -12 8 1 173.61 169.02 27.45 o -11 8 1 23.77 24.69 16.06 o -10 8 1 137.26 139.86 24.19 o -9 8 1 27.57 30.51 12.29 o -8 8 1 47.25 21.41 16.27 o -7 8 1 472.92 435.56 20.40 o -6 8 1 65.66 43.33 12.54 o -5 8 1 319.79 306.12 17.01 o -4 8 1 244.00 230.54 17.19 o -3 8 1 300.17 251.41 25.18 o -2 8 1 966.70 935.89 43.29 o -1 8 1 1502.51 1417.59 75.84 o 0 8 1 1894.22 1898.98 97.88 o 1 8 1 1513.38 1592.46 154.79 o 2 8 1 971.76 1007.82 34.58 o 3 8 1 299.42 312.69 15.56 o 4 8 1 250.43 243.10 15.15 o 5 8 1 325.97 319.22 22.78 o 6 8 1 63.80 64.85 12.04 o 7 8 1 474.17 473.47 26.60 o 8 8 1 46.57 50.86 11.56 o 9 8 1 27.12 48.27 11.35 o 10 8 1 135.38 159.69 16.40 o 11 8 1 25.38 44.02 12.52 o 12 8 1 176.78 174.84 18.84 o 13 8 1 93.96 74.47 21.08 o -12 9 1 37.66 33.32 14.30 o -11 9 1 24.37 23.84 12.74 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