#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012864.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_2012864_Fobs loop_ _publ_author_name 'Lecouvey, Marc' 'Barbey, Carole' 'Navaza, Alda' 'Neuman, Alain' 'Prang\'e, Thierry' _publ_section_title ; [Hydroxy(aryl)methylene]diphosphonic acids, a class of drugs in bone pathology treatments, crystallize as head-to-head dimers ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o521 _journal_page_last o524 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 91.90 _cell_angle_gamma 90.00 _cell_length_a 14.000 _cell_length_b 6.024 _cell_length_c 24.442 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8265 _[local]_cod_data_source_file fg1653IIIbsup3.hkl _[local]_cod_data_source_block IIIb #BEGIN Tags that were not found in dictionaries: _shelx_title '1-(para nitrophenyl) methanol, 1,1-bis phosphonic acid' _shelx_refln_list_code 4 _shelx_f_calc_maximum 204.99 _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+1/2, -z+1/2' '-x, -y, -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 0 708.03 601.09 34.32 o 3 0 0 820.34 721.42 29.08 o 4 0 0 155.80 200.52 14.97 o 5 0 0 11232.69 11780.89 423.74 o 6 0 0 1471.54 1730.83 66.32 o 7 0 0 6338.56 5815.87 213.19 o 8 0 0 5349.17 5645.23 269.36 o 9 0 0 549.53 544.48 26.32 o 10 0 0 18.97 35.61 17.92 o 11 0 0 228.50 176.01 31.53 o 12 0 0 8.02 -2.72 14.06 o 13 0 0 266.65 273.99 33.11 o 14 0 0 358.80 381.74 42.87 o 16 0 0 906.41 961.45 67.38 o 1 1 0 18.42 24.04 3.18 o 2 1 0 4909.20 4545.50 114.69 o 3 1 0 2838.30 2592.20 61.96 o 4 1 0 3246.57 3066.56 72.42 o 5 1 0 7251.52 7051.57 171.19 o 6 1 0 2658.78 2844.27 67.07 o 7 1 0 506.76 517.50 19.06 o 8 1 0 600.37 673.61 27.91 o 9 1 0 106.48 129.73 14.06 o 10 1 0 0.29 10.21 12.47 o 11 1 0 92.90 90.26 15.42 o 12 1 0 570.41 557.36 26.31 o 13 1 0 139.38 129.50 23.59 o 14 1 0 307.16 437.07 44.23 o 15 1 0 43.97 38.78 19.50 o 16 1 0 492.96 523.74 41.51 o 0 2 0 749.91 798.58 34.73 o 1 2 0 703.74 732.47 21.79 o 2 2 0 3486.35 3309.32 89.03 o 3 2 0 1665.26 1857.04 49.07 o 4 2 0 17.20 40.37 6.58 o 5 2 0 390.84 386.11 14.29 o 6 2 0 3275.91 3283.45 80.26 o 7 2 0 1740.46 1682.78 42.92 o 8 2 0 353.75 352.95 15.88 o 9 2 0 888.74 942.56 32.67 o 10 2 0 2350.59 2538.51 76.75 o 11 2 0 1250.27 1266.04 37.67 o 12 2 0 23.28 13.83 13.38 o 13 2 0 1.87 0.00 11.57 o 14 2 0 3.50 33.34 22.00 o 15 2 0 14.01 40.59 19.05 o 1 3 0 104.35 171.46 7.71 o 2 3 0 1.36 -1.36 5.22 o 3 3 0 216.87 256.08 10.43 o 4 3 0 5.57 11.57 5.90 o 5 3 0 1525.66 1549.68 40.18 o 6 3 0 71.31 44.45 7.26 o 7 3 0 0.23 -2.72 7.48 o 8 3 0 780.31 779.80 30.18 o 9 3 0 317.03 319.14 17.24 o 10 3 0 174.37 125.42 16.10 o 11 3 0 84.54 60.78 14.29 o 12 3 0 3.46 -2.04 12.25 o 13 3 0 168.95 154.90 17.92 o 14 3 0 311.53 303.25 24.72 o 15 3 0 38.68 39.91 19.50 o 0 4 0 106.80 146.96 11.79 o 1 4 0 752.30 828.16 25.19 o 2 4 0 182.71 185.98 9.30 o 3 4 0 34.22 47.85 7.26 o 4 4 0 687.74 667.01 20.65 o 5 4 0 506.95 533.32 17.47 o 6 4 0 1.86 3.86 8.16 o 7 4 0 132.11 131.32 12.02 o 8 4 0 352.06 318.46 18.60 o 9 4 0 629.41 560.55 23.37 o 10 4 0 50.35 66.45 14.29 o 11 4 0 3.29 5.90 14.51 o 12 4 0 3.12 1.13 14.06 o 13 4 0 21.03 -16.33 22.91 o 1 5 0 2057.82 2109.33 55.17 o 2 5 0 1533.85 1506.13 48.34 o 3 5 0 603.26 577.34 22.46 o 4 5 0 422.62 427.35 17.01 o 5 5 0 460.20 523.98 20.64 o 6 5 0 1004.91 1008.76 33.13 o 7 5 0 2746.14 2821.80 74.02 o 8 5 0 19.66 -2.95 9.98 o 9 5 0 198.38 163.30 15.65 o 10 5 0 105.49 73.71 14.29 o 11 5 0 75.70 76.20 18.37 o 12 5 0 152.22 129.27 19.28 o 0 6 0 168.19 160.57 15.42 o 1 6 0 442.69 474.30 20.19 o 2 6 0 79.69 102.28 10.66 o 3 6 0 845.89 844.40 30.17 o 4 6 0 436.56 402.84 20.64 o 5 6 0 90.55 100.47 12.70 o 6 6 0 373.82 386.04 20.41 o 7 6 0 1235.79 1345.05 40.39 o 8 6 0 283.86 275.80 18.14 o 9 6 0 5.68 21.09 13.61 o 1 7 0 229.68 171.01 13.83 o 2 7 0 4.17 -11.79 11.79 o -16 1 1 92.00 168.05 41.96 o -15 1 1 277.61 286.01 30.85 o -14 1 1 74.83 48.99 29.48 o -13 1 1 288.50 377.64 30.17 o -12 1 1 330.85 347.26 28.13 o -11 1 1 72.64 71.21 14.51 o -10 1 1 475.78 485.00 25.18 o -9 1 1 207.87 200.96 13.16 o -8 1 1 4055.88 3798.38 95.30 o -7 1 1 250.71 246.56 12.02 o -6 1 1 2636.39 2918.77 74.34 o -5 1 1 2913.47 3018.16 75.98 o -4 1 1 836.26 774.61 24.29 o -3 1 1 1023.43 992.15 24.76 o -2 1 1 812.56 871.96 23.85 o -1 1 1 13497.50 13081.82 343.51 o 0 1 1 7514.62 7403.35 274.38 o 1 1 1 39.72 38.33 2.72 o 2 1 1 13397.39 12806.95 338.46 o 3 1 1 210.98 191.24 8.39 o 4 1 1 201.88 232.28 10.21 o 5 1 1 37.50 58.29 8.62 o 6 1 1 2681.75 2724.93 63.88 o 7 1 1 591.26 624.86 20.65 o 8 1 1 2044.45 1918.68 57.01 o 9 1 1 2143.58 1997.33 52.01 o 10 1 1 730.30 728.97 28.36 o 11 1 1 0.30 -11.79 11.79 o 12 1 1 38.71 39.46 13.61 o 13 1 1 39.40 44.90 19.73 o 14 1 1 0.04 21.32 17.46 o 15 1 1 740.12 759.05 48.55 o 16 1 1 235.17 309.36 35.83 o -15 2 1 383.65 322.53 27.44 o -14 2 1 106.83 56.02 21.55 o -13 2 1 32.98 36.74 14.97 o -12 2 1 185.75 214.55 18.60 o -11 2 1 248.74 257.66 17.92 o -10 2 1 1033.65 1029.73 32.90 o -9 2 1 836.09 850.63 30.18 o -8 2 1 481.15 551.03 19.74 o -7 2 1 2737.53 2581.31 67.26 o -6 2 1 714.40 667.57 20.65 o -5 2 1 65.27 53.98 6.58 o -4 2 1 877.15 1153.03 31.55 o -3 2 1 2165.88 2185.12 57.28 o -2 2 1 2957.37 3057.58 74.41 o -1 2 1 300.27 323.06 11.12 o 0 2 1 83.41 80.74 4.99 o 1 2 1 197.83 180.79 7.71 o 2 2 1 77.06 74.39 4.99 o 3 2 1 9604.95 9364.12 225.21 o 4 2 1 1.72 26.76 5.67 o 5 2 1 0.05 12.70 5.67 o 6 2 1 1147.65 1094.53 31.32 o 7 2 1 15.43 29.71 9.07 o 8 2 1 1697.75 1584.24 49.04 o 9 2 1 448.99 406.05 18.15 o 10 2 1 2292.50 2310.90 62.90 o 11 2 1 3370.69 3378.81 93.14 o 12 2 1 328.54 313.92 24.50 o 13 2 1 8.94 12.70 12.70 o 14 2 1 62.30 69.85 17.01 o 15 2 1 421.67 433.00 28.13 o -15 3 1 3.43 8.16 17.69 o -14 3 1 1045.90 1035.25 42.20 o -13 3 1 256.84 227.26 24.95 o -12 3 1 46.28 50.12 14.97 o -11 3 1 17.49 5.44 12.02 o -10 3 1 194.14 161.71 20.19 o -9 3 1 6432.79 6642.80 157.25 o -8 3 1 1382.35 1278.25 35.63 o -7 3 1 1180.26 1251.39 41.08 o -6 3 1 113.24 110.68 10.43 o -5 3 1 1238.42 1213.21 32.46 o -4 3 1 1037.93 1201.97 33.14 o -3 3 1 105.14 135.85 8.16 o -2 3 1 1872.03 2112.33 56.78 o -1 3 1 647.46 677.09 19.06 o 0 3 1 1566.93 1633.21 43.15 o 1 3 1 629.54 799.38 22.69 o 2 3 1 915.55 815.44 23.60 o 3 3 1 166.75 185.31 9.30 o 4 3 1 4081.38 4488.50 106.68 o 5 3 1 1195.62 1213.39 34.95 o 6 3 1 12.73 11.79 8.39 o 7 3 1 654.38 704.44 24.28 o 8 3 1 1349.91 1397.61 39.49 o 9 3 1 629.14 584.84 24.50 o 10 3 1 1450.91 1404.59 65.36 o 11 3 1 13.66 22.22 11.34 o 12 3 1 102.73 134.49 15.88 o 13 3 1 3.62 8.84 17.46 o 14 3 1 1.60 3.63 22.90 o 15 3 1 73.96 104.32 26.31 o -13 4 1 388.84 413.03 31.07 o -12 4 1 115.89 136.53 24.49 o -11 4 1 1.02 5.90 10.21 o -10 4 1 94.50 109.31 16.33 o -9 4 1 15.00 14.97 10.43 o -8 4 1 392.43 415.09 17.69 o -7 4 1 206.68 210.70 18.82 o -6 4 1 159.80 144.02 11.11 o -5 4 1 138.91 112.72 9.07 o -4 4 1 25.16 50.35 7.94 o -3 4 1 0.78 15.65 7.03 o -2 4 1 12.08 6.12 5.90 o -1 4 1 168.19 136.31 8.39 o 0 4 1 67.86 66.68 6.35 o 1 4 1 1590.72 1659.26 46.54 o 2 4 1 28.57 25.40 5.67 o 3 4 1 423.43 394.70 14.29 o 4 4 1 0.27 -1.59 6.12 o 5 4 1 378.44 393.33 14.74 o 6 4 1 433.50 458.89 18.37 o 7 4 1 153.66 139.94 12.25 o 8 4 1 85.93 75.52 11.34 o 9 4 1 975.12 983.56 34.71 o 10 4 1 461.93 453.66 23.59 o 11 4 1 167.82 127.46 18.14 o 12 4 1 387.30 410.77 25.86 o 13 4 1 517.15 608.81 31.30 o -12 5 1 92.48 104.78 19.96 o -11 5 1 3.63 -6.12 12.25 o -10 5 1 47.36 24.04 14.74 o -9 5 1 14.34 15.19 12.70 o -8 5 1 1.38 7.26 9.30 o -7 5 1 95.54 91.62 10.89 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15 1 2 291.81 311.86 36.97 o 16 1 2 22.15 23.81 19.50 o -15 2 2 866.78 880.00 36.75 o -14 2 2 0.38 4.99 17.46 o -13 2 2 25.83 26.53 11.79 o -12 2 2 283.22 276.71 22.91 o -11 2 2 171.50 164.66 15.20 o -10 2 2 3493.07 3407.20 82.94 o -9 2 2 922.68 950.97 29.95 o -8 2 2 684.23 732.61 24.50 o -7 2 2 1182.69 1106.27 32.23 o -6 2 2 1119.83 1049.79 32.91 o -5 2 2 75.59 58.51 7.71 o -4 2 2 653.33 640.15 19.06 o -3 2 2 656.08 632.03 19.29 o -2 2 2 7969.09 7802.32 200.48 o -1 2 2 1672.43 1615.02 40.45 o 0 2 2 759.60 739.55 20.43 o 1 2 2 6.05 2.95 2.27 o 2 2 2 4.87 18.82 3.86 o 3 2 2 4.13 9.75 4.31 o 4 2 2 3880.07 4082.61 100.38 o 5 2 2 1502.27 1432.85 39.06 o 6 2 2 1701.82 1615.24 45.19 o 7 2 2 257.79 229.09 13.84 o 8 2 2 6.88 5.90 8.84 o 9 2 2 292.85 307.80 16.78 o 10 2 2 975.21 955.95 30.86 o 11 2 2 39.33 29.03 18.60 o 12 2 2 1060.11 1009.92 55.36 o 13 2 2 32.52 42.41 19.05 o 14 2 2 146.78 154.22 23.13 o 15 2 2 24.31 -5.90 24.49 o -15 3 2 14.98 39.69 18.37 o -14 3 2 556.79 537.82 29.26 o -13 3 2 315.56 323.89 24.72 o -12 3 2 3.11 -12.93 12.93 o -11 3 2 178.34 152.18 17.92 o -10 3 2 1030.36 1070.52 37.44 o -9 3 2 612.95 630.21 29.72 o -8 3 2 3022.87 2979.65 84.06 o -7 3 2 838.09 776.22 26.77 o -6 3 2 20.17 19.28 6.80 o -5 3 2 1612.60 1690.98 46.09 o -4 3 2 555.06 472.13 17.24 o -3 3 2 667.09 632.60 21.56 o -2 3 2 10409.54 11493.56 321.34 o -1 3 2 306.72 320.98 10.43 o 0 3 2 78.96 105.69 5.67 o 1 3 2 1264.27 1253.62 36.78 o 2 3 2 1173.94 1213.08 34.05 o 3 3 2 100.10 79.83 6.12 o 4 3 2 357.43 426.01 13.61 o 5 3 2 2487.02 2462.80 65.88 o 6 3 2 61.20 45.36 7.26 o 7 3 2 1.97 7.71 7.94 o 8 3 2 144.20 131.32 12.93 o 9 3 2 2096.72 2070.35 52.45 o 10 3 2 1112.94 1040.61 55.14 o 11 3 2 131.57 101.83 18.82 o 12 3 2 38.98 52.39 15.65 o 13 3 2 86.61 110.22 20.41 o 14 3 2 0.36 -12.47 17.69 o 15 3 2 6.74 -2.04 25.63 o -13 4 2 55.03 36.97 16.56 o -12 4 2 2.26 -4.54 17.69 o -11 4 2 18.71 20.86 13.83 o -10 4 2 152.11 194.59 20.64 o -9 4 2 1.59 7.48 9.30 o -8 4 2 261.86 256.98 15.20 o -7 4 2 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