#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010995.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_2010995_Fobs loop_ _publ_author_name 'Olive, Gilles' 'Ellis, Dianne D.' 'Siri, Didier' 'Le Moigne, Fran\,cois' 'Lutz, Martin' 'Spek, Anthony L.' 'Tordo, Paul' 'Reboul, Jean-Pierre' _publ_section_title ; Zwitterionic pyrrolidine-2,2-diylbis(phosphonic acid) at 100, 150 and 293K ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 720 _journal_page_last 722 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 78.711 _cell_angle_beta 85.553 _cell_angle_gamma 71.796 _cell_length_a 6.7703 _cell_length_b 7.8135 _cell_length_c 8.5263 _exptl_crystal_F_000 240.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file fg1586IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' s2195a - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 56.64 _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' 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 1 0 0 2.59 2.91 0.07 o 2 0 0 1393.39 1363.80 31.05 o 3 0 0 11.58 11.85 0.36 o 4 0 0 1946.80 1972.15 39.52 o 5 0 0 12.21 11.55 0.40 o 6 0 0 390.94 393.63 7.49 o 7 0 0 0.10 0.36 0.34 o 8 0 0 10.01 12.96 1.21 o -8 1 0 9.27 7.40 1.04 o -7 1 0 32.96 31.14 2.42 o -6 1 0 59.27 57.16 1.44 o -5 1 0 256.67 242.44 3.78 o -4 1 0 160.48 169.45 2.93 o -3 1 0 248.44 277.64 3.87 o -2 1 0 1415.29 1486.39 18.42 o -1 1 0 1294.48 1198.43 15.89 o 1 1 0 880.33 825.66 12.81 o 2 1 0 1435.81 1442.15 31.49 o 3 1 0 294.68 334.97 5.14 o 4 1 0 2613.71 2570.86 53.62 o 5 1 0 12.76 11.24 0.47 o 6 1 0 322.03 332.37 6.68 o 7 1 0 0.11 -0.01 0.31 o 8 1 0 126.14 138.15 4.16 o -7 2 0 257.63 270.80 8.26 o -6 2 0 1.77 1.56 0.49 o -5 2 0 380.70 367.93 6.79 o -4 2 0 126.40 123.59 1.84 o -3 2 0 7.39 4.23 0.20 o -2 2 0 709.39 781.70 9.76 o -1 2 0 388.20 401.04 5.94 o 0 2 0 72.67 67.96 1.12 o 1 2 0 778.25 805.14 12.19 o 2 2 0 3207.89 3162.45 129.41 o 3 2 0 397.01 425.46 6.87 o 4 2 0 1404.15 1387.55 32.60 o 5 2 0 128.79 111.87 1.94 o 6 2 0 876.30 877.46 19.70 o 7 2 0 14.39 10.95 0.68 o 8 2 0 387.50 395.36 11.61 o -7 3 0 256.26 270.70 12.50 o -6 3 0 0.59 -0.53 0.57 o -5 3 0 608.14 609.39 10.52 o -4 3 0 131.19 126.22 2.01 o -3 3 0 1922.89 1873.12 28.38 o -2 3 0 87.92 103.35 1.46 o -1 3 0 282.41 275.12 4.07 o 0 3 0 19.23 13.89 0.31 o 1 3 0 1073.15 1120.17 16.28 o 2 3 0 671.66 692.65 9.50 o 3 3 0 112.25 122.09 1.72 o 4 3 0 481.37 486.70 8.96 o 5 3 0 99.97 101.67 1.66 o 6 3 0 762.78 773.07 14.72 o 7 3 0 13.11 15.22 0.76 o 8 3 0 227.94 229.06 7.48 o -6 4 0 33.04 35.65 4.02 o -5 4 0 536.42 552.12 22.28 o -4 4 0 200.41 207.06 5.51 o -3 4 0 1475.04 1469.19 30.46 o -2 4 0 23.83 22.70 0.79 o -1 4 0 1823.39 1825.15 25.54 o 0 4 0 8.15 10.05 0.29 o 1 4 0 1347.92 1361.63 20.01 o 2 4 0 11.89 11.54 0.40 o 3 4 0 258.66 249.61 3.53 o 4 4 0 14.05 18.55 0.78 o 5 4 0 97.88 93.87 1.86 o 6 4 0 20.96 19.10 0.53 o 7 4 0 1.67 0.91 0.43 o 8 4 0 105.32 105.35 3.61 o -5 5 0 44.57 49.40 3.61 o -4 5 0 42.50 41.37 1.46 o -3 5 0 25.47 25.25 0.99 o -2 5 0 100.82 99.91 2.25 o -1 5 0 2493.54 2351.46 44.43 o 0 5 0 200.30 218.86 4.17 o 1 5 0 482.19 453.12 7.95 o 2 5 0 99.44 105.95 1.91 o 3 5 0 1583.06 1548.00 26.66 o 4 5 0 127.09 123.20 4.01 o 5 5 0 1022.74 998.33 18.03 o 6 5 0 2.81 2.84 0.26 o 7 5 0 12.38 12.42 0.79 o 8 5 0 46.02 46.71 1.87 o -5 6 0 9.55 8.49 1.14 o -4 6 0 14.92 12.76 0.81 o -3 6 0 22.42 22.52 1.35 o -2 6 0 27.32 24.60 0.91 o -1 6 0 557.93 534.63 10.42 o 0 6 0 18.22 13.94 1.24 o 1 6 0 512.96 495.09 9.56 o 2 6 0 244.63 236.74 4.11 o 3 6 0 1795.76 1748.92 29.02 o 4 6 0 42.06 39.19 1.26 o 5 6 0 293.24 291.56 5.82 o 6 6 0 3.97 2.93 0.36 o 7 6 0 126.95 126.50 3.61 o 8 6 0 8.14 7.86 0.71 o -4 7 0 9.36 7.34 0.87 o -3 7 0 20.90 22.79 2.34 o -2 7 0 11.39 11.71 0.65 o -1 7 0 10.53 9.83 0.58 o 0 7 0 2.21 0.88 0.34 o 1 7 0 50.98 43.07 1.24 o 2 7 0 632.87 611.43 12.68 o 3 7 0 208.97 211.52 4.04 o 4 7 0 1.60 1.92 0.37 o 5 7 0 211.77 209.54 5.09 o 6 7 0 22.60 21.29 0.86 o 7 7 0 270.34 277.62 9.19 o -2 8 0 168.09 175.05 5.80 o -1 8 0 115.85 116.16 3.72 o 0 8 0 215.08 233.57 6.16 o 1 8 0 3.76 3.59 0.49 o 2 8 0 57.66 62.03 1.77 o 3 8 0 5.63 5.36 0.52 o 4 8 0 3.85 4.53 0.47 o 5 8 0 59.55 59.97 1.89 o 6 8 0 21.12 22.49 1.87 o 7 8 0 118.45 119.76 6.06 o -1 9 0 4.02 3.21 0.74 o 0 9 0 220.83 237.82 8.68 o 1 9 0 37.79 36.24 1.57 o 2 9 0 231.05 239.36 7.87 o 3 9 0 3.60 3.42 0.56 o 4 9 0 47.63 46.43 1.76 o 5 9 0 0.10 0.20 0.51 o -5 -9 1 94.16 91.29 3.68 o -4 -9 1 79.91 81.36 3.26 o -3 -9 1 355.25 368.75 12.96 o -2 -9 1 15.45 14.58 0.98 o -1 -9 1 72.54 75.39 2.70 o 0 -9 1 25.87 26.00 1.38 o -6 -8 1 27.37 29.85 1.42 o -5 -8 1 31.62 30.01 3.09 o -4 -8 1 129.77 132.63 4.53 o -3 -8 1 220.23 218.44 5.48 o -2 -8 1 4.24 3.80 0.51 o -1 -8 1 335.87 358.66 8.98 o 0 -8 1 71.42 69.66 2.13 o 1 -8 1 350.98 356.78 12.41 o 2 -8 1 8.08 7.81 0.73 o -7 -7 1 96.33 98.10 3.72 o -6 -7 1 11.48 12.20 0.78 o -5 -7 1 182.05 173.18 4.51 o -4 -7 1 21.74 22.20 0.92 o -3 -7 1 8.37 9.44 0.55 o -2 -7 1 47.37 47.99 1.28 o -1 -7 1 111.16 118.36 2.76 o 0 -7 1 202.65 206.66 4.94 o 1 -7 1 517.57 523.12 13.52 o 2 -7 1 32.98 30.98 1.18 o 3 -7 1 48.71 49.70 2.12 o -8 -6 1 192.64 191.75 7.75 o -7 -6 1 0.19 0.86 0.40 o -6 -6 1 23.85 27.62 0.80 o -5 -6 1 0.24 0.46 0.28 o -4 -6 1 21.26 19.79 0.67 o -3 -6 1 44.33 37.13 0.92 o -2 -6 1 39.70 45.20 1.12 o -1 -6 1 4.21 4.77 0.34 o 0 -6 1 87.87 92.38 2.05 o 1 -6 1 14.68 15.45 0.66 o 2 -6 1 136.57 135.68 3.30 o 3 -6 1 153.17 153.96 4.90 o 4 -6 1 0.11 0.39 0.43 o -8 -5 1 109.94 106.45 3.73 o -7 -5 1 73.15 73.45 2.03 o -6 -5 1 280.42 278.70 5.22 o -5 -5 1 126.76 116.17 2.39 o -4 -5 1 1217.98 1188.74 20.69 o -3 -5 1 10.30 9.43 0.36 o -2 -5 1 133.82 123.25 2.25 o -1 -5 1 270.62 264.15 4.87 o 0 -5 1 249.77 238.65 4.30 o 1 -5 1 22.80 20.46 0.59 o 2 -5 1 62.91 61.27 1.46 o 3 -5 1 56.66 54.50 1.85 o 4 -5 1 143.00 136.40 4.47 o 5 -5 1 31.69 28.98 3.11 o -8 -4 1 78.80 77.47 3.15 o -7 -4 1 83.89 80.44 2.33 o -6 -4 1 157.81 151.70 2.78 o -5 -4 1 251.89 248.39 3.86 o -4 -4 1 1576.63 1572.13 24.76 o -3 -4 1 172.42 194.03 2.88 o -2 -4 1 1316.86 1351.78 20.67 o -1 -4 1 32.29 36.69 0.65 o 0 -4 1 538.29 514.05 7.12 o 1 -4 1 279.46 286.74 4.63 o 2 -4 1 487.36 469.53 8.56 o 3 -4 1 18.15 17.95 0.58 o 4 -4 1 16.79 14.83 0.57 o 5 -4 1 0.03 0.94 0.46 o 6 -4 1 0.01 0.48 0.73 o -8 -3 1 0.00 -0.21 0.70 o -7 -3 1 0.48 0.30 0.35 o -6 -3 1 15.48 12.68 0.45 o -5 -3 1 407.67 409.27 6.33 o -4 -3 1 140.22 134.91 1.94 o -3 -3 1 46.14 49.54 1.07 o -2 -3 1 259.06 245.75 3.38 o -1 -3 1 1460.63 1500.09 22.14 o 0 -3 1 542.76 501.08 7.09 o 1 -3 1 125.77 135.40 1.83 o 2 -3 1 465.22 453.52 6.16 o 3 -3 1 109.96 111.87 1.89 o 4 -3 1 144.64 145.36 2.74 o 5 -3 1 37.17 35.01 1.02 o 6 -3 1 42.42 42.64 1.95 o 7 -3 1 66.79 67.68 3.33 o -8 -2 1 158.75 161.26 5.60 o -7 -2 1 44.34 45.19 1.68 o -6 -2 1 29.62 27.46 0.68 o -5 -2 1 50.74 45.17 0.73 o -4 -2 1 180.77 202.59 3.27 o -3 -2 1 215.61 239.60 4.48 o -2 -2 1 67.79 87.45 1.38 o -1 -2 1 1896.82 1808.44 25.76 o 1 -2 1 34.74 32.51 0.47 o 2 -2 1 462.78 422.54 5.34 o 3 -2 1 23.10 24.34 0.40 o 4 -2 1 1070.32 1086.60 15.97 o 5 -2 1 57.76 57.00 1.23 o 6 -2 1 227.37 242.89 7.89 o 7 -2 1 60.74 59.97 2.08 o -8 -1 1 4.82 5.32 0.71 o -7 -1 1 209.06 217.39 5.37 o -6 -1 1 0.19 -0.11 0.23 o -5 -1 1 1041.19 1076.78 14.77 o -4 -1 1 249.81 253.37 3.70 o -3 -1 1 255.00 242.60 3.41 o -2 -1 1 18.75 13.72 0.25 o -1 -1 1 147.90 125.13 1.83 o 0 -1 1 66.80 50.85 0.73 o 1 -1 1 459.85 479.93 6.96 o 2 -1 1 45.18 66.83 0.95 o 3 -1 1 816.24 815.19 11.86 o 4 -1 1 712.40 702.82 10.48 o 5 -1 1 12.50 15.68 0.35 o 6 -1 1 91.92 93.53 1.94 o 7 -1 1 8.99 8.49 0.59 o 8 -1 1 88.95 90.78 6.02 o -8 0 1 162.34 167.17 4.99 o -7 0 1 142.78 143.64 3.84 o -6 0 1 62.05 59.00 1.40 o -5 0 1 1525.47 1502.29 25.87 o -4 0 1 72.97 68.82 1.03 o -3 0 1 44.60 63.88 1.02 o -2 0 1 0.21 0.54 0.07 o 0 0 1 429.66 412.97 6.81 o 1 0 1 1607.59 1522.92 45.04 o 2 0 1 71.05 76.44 1.26 o 3 0 1 121.89 117.95 1.82 o 4 0 1 7.25 11.98 0.39 o 5 0 1 129.29 122.41 2.72 o 6 0 1 314.18 300.28 5.86 o 7 0 1 2.81 3.29 0.50 o 8 0 1 86.49 89.38 3.26 o -8 1 1 49.23 45.75 1.86 o -7 1 1 2.21 2.43 0.58 o -6 1 1 14.23 15.50 0.65 o -5 1 1 244.48 262.82 4.26 o -4 1 1 70.50 71.84 1.05 o -3 1 1 961.66 959.79 12.90 o -2 1 1 102.67 92.09 1.30 o -1 1 1 2418.35 2118.36 43.24 o 0 1 1 146.52 130.24 1.85 o 1 1 1 1630.08 1600.38 34.72 o 2 1 1 2.46 0.53 0.11 o 3 1 1 479.45 463.10 12.48 o 4 1 1 2.21 2.56 0.39 o 5 1 1 23.28 26.67 0.98 o 6 1 1 247.34 230.72 4.99 o 7 1 1 47.14 45.63 1.65 o 8 1 1 33.14 32.48 1.24 o -7 2 1 1.55 0.66 0.76 o -6 2 1 6.73 10.19 0.62 o -5 2 1 0.53 1.40 0.22 o -4 2 1 140.12 150.54 2.21 o -3 2 1 693.26 737.47 9.58 o -2 2 1 1277.88 1389.95 19.19 o -1 2 1 1310.11 1198.10 16.09 o 0 2 1 191.36 169.02 2.74 o 1 2 1 2636.32 2457.08 85.63 o 2 2 1 149.65 180.51 2.65 o 3 2 1 659.91 633.39 9.49 o 4 2 1 165.42 213.32 3.45 o 5 2 1 142.98 148.85 3.62 o 6 2 1 357.85 343.17 7.80 o 7 2 1 16.51 18.21 0.77 o 8 2 1 1.67 1.75 0.55 o -7 3 1 0.05 1.31 0.88 o -6 3 1 0.60 0.53 0.79 o -5 3 1 174.59 166.91 3.39 o -4 3 1 166.06 158.76 2.91 o -3 3 1 304.22 289.01 4.97 o -2 3 1 731.14 782.42 10.40 o -1 3 1 7.39 6.22 0.63 o 0 3 1 311.96 315.89 4.97 o 1 3 1 72.06 106.20 1.59 o 2 3 1 13.56 14.70 0.39 o 3 3 1 247.87 232.28 3.16 o 4 3 1 244.05 266.55 4.18 o 5 3 1 735.61 739.83 11.75 o 6 3 1 179.91 156.35 3.51 o 7 3 1 215.31 220.09 5.60 o 8 3 1 7.79 8.79 0.97 o -6 4 1 286.84 297.48 15.10 o -5 4 1 18.93 17.04 0.72 o -4 4 1 460.86 455.86 11.87 o -3 4 1 95.14 89.52 2.18 o -2 4 1 286.20 280.70 5.27 o -1 4 1 18.45 24.85 0.47 o 0 4 1 912.26 959.74 15.99 o 1 4 1 104.96 122.39 1.98 o 2 4 1 75.44 74.10 1.17 o 3 4 1 1054.60 1091.63 14.48 o 4 4 1 7.53 7.88 0.24 o 5 4 1 195.16 198.75 5.62 o 6 4 1 3.47 6.33 0.27 o 7 4 1 137.45 133.08 4.31 o 8 4 1 3.86 3.77 0.65 o -5 5 1 5.92 5.69 1.30 o -4 5 1 42.86 44.95 1.66 o -3 5 1 2.88 3.23 0.34 o -2 5 1 1013.48 968.92 21.08 o -1 5 1 36.83 48.18 1.08 o 0 5 1 377.07 394.84 6.70 o 1 5 1 80.68 77.15 1.42 o 2 5 1 346.01 335.56 7.63 o 3 5 1 0.00 0.00 0.17 o 4 5 1 130.73 130.42 2.14 o 5 5 1 61.49 56.49 1.15 o 6 5 1 121.94 119.16 3.06 o 7 5 1 53.60 52.73 1.65 o 8 5 1 0.50 0.37 0.50 o -5 6 1 60.72 62.09 5.09 o -4 6 1 56.03 58.53 2.44 o -3 6 1 78.75 80.01 2.36 o -2 6 1 482.23 478.02 10.94 o -1 6 1 7.69 7.51 0.49 o 0 6 1 276.59 269.43 6.07 o 1 6 1 23.57 23.20 0.73 o 2 6 1 671.61 658.64 13.49 o 3 6 1 173.76 175.88 2.88 o 4 6 1 303.06 302.70 5.50 o 5 6 1 18.73 16.48 0.56 o 6 6 1 5.15 5.14 0.44 o 7 6 1 0.25 1.07 0.52 o 8 6 1 23.45 23.77 1.66 o -4 7 1 0.09 0.58 0.52 o -3 7 1 42.79 41.25 1.90 o -2 7 1 23.42 24.93 1.05 o -1 7 1 0.50 0.09 0.43 o 0 7 1 231.52 221.36 5.35 o 1 7 1 140.69 138.99 3.05 o 2 7 1 507.99 507.92 10.94 o 3 7 1 53.68 50.87 1.32 o 4 7 1 283.61 276.31 5.54 o 5 7 1 40.76 38.69 1.10 o 6 7 1 182.50 173.42 4.84 o 7 7 1 10.94 9.78 0.86 o -2 8 1 11.15 12.26 0.81 o -1 8 1 4.61 5.60 0.63 o 0 8 1 7.32 4.54 0.50 o 1 8 1 0.15 0.94 0.48 o 2 8 1 36.16 38.31 1.29 o 3 8 1 45.38 46.20 1.42 o 4 8 1 90.35 90.71 2.44 o 5 8 1 14.62 15.20 0.79 o 6 8 1 110.64 110.08 4.22 o 7 8 1 2.89 3.30 0.94 o -1 9 1 60.21 65.54 2.65 o 0 9 1 48.61 49.51 2.03 o 1 9 1 1.74 1.99 0.65 o 2 9 1 8.35 7.07 0.63 o 3 9 1 0.82 1.22 0.48 o 4 9 1 24.48 21.44 1.03 o 5 9 1 13.86 10.90 0.72 o 6 9 1 63.09 70.28 6.62 o 2 10 1 7.00 7.58 0.78 o 3 10 1 125.81 128.53 5.18 o -4 -9 2 131.32 130.60 4.96 o -3 -9 2 5.15 2.94 0.71 o -2 -9 2 49.06 46.63 1.91 o -1 -9 2 12.48 13.76 0.91 o 0 -9 2 32.99 32.24 1.80 o -6 -8 2 166.99 174.23 6.23 o -5 -8 2 142.65 140.68 5.18 o -4 -8 2 240.80 248.25 8.47 o -3 -8 2 56.84 60.95 2.95 o -2 -8 2 81.32 83.27 2.50 o -1 -8 2 71.74 67.03 2.02 o 0 -8 2 32.99 30.93 1.74 o 1 -8 2 25.47 23.82 1.27 o 2 -8 2 44.21 42.17 2.08 o -7 -7 2 92.69 92.39 3.63 o -6 -7 2 113.07 110.29 3.18 o -5 -7 2 172.58 172.54 6.40 o -4 -7 2 426.64 426.40 10.27 o -3 -7 2 181.56 187.66 4.90 o -2 -7 2 142.27 148.54 3.70 o -1 -7 2 0.00 0.26 0.48 o 0 -7 2 428.81 445.81 9.33 o 1 -7 2 63.38 66.00 2.00 o 2 -7 2 67.55 64.40 2.29 o 3 -7 2 2.67 1.74 0.65 o -7 -6 2 1.88 2.57 0.95 o -6 -6 2 3.26 3.54 0.47 o -5 -6 2 190.77 191.30 4.57 o -4 -6 2 169.00 159.93 3.89 o -3 -6 2 256.48 256.07 6.02 o -2 -6 2 521.86 534.39 9.31 o -1 -6 2 216.53 231.25 4.52 o 0 -6 2 575.04 576.64 11.13 o 1 -6 2 576.46 579.03 12.00 o 2 -6 2 405.74 408.71 9.66 o 3 -6 2 22.67 19.47 0.96 o 4 -6 2 78.48 75.64 3.14 o -8 -5 2 51.29 48.92 2.59 o -7 -5 2 62.36 65.24 2.15 o -6 -5 2 0.99 1.86 0.44 o -5 -5 2 10.36 10.46 0.43 o -4 -5 2 74.13 69.07 1.43 o -3 -5 2 4.95 5.63 0.52 o -2 -5 2 62.02 58.89 1.24 o -1 -5 2 1339.59 1362.35 24.53 o 0 -5 2 51.76 51.86 1.09 o 1 -5 2 19.31 18.50 0.69 o 2 -5 2 469.16 461.45 9.20 o 3 -5 2 143.07 144.60 4.12 o 4 -5 2 34.13 35.86 1.40 o 5 -5 2 47.55 45.07 3.46 o -8 -4 2 38.34 35.24 1.70 o -7 -4 2 73.42 73.86 2.01 o -6 -4 2 137.21 142.50 2.95 o -5 -4 2 169.77 172.49 3.15 o -4 -4 2 49.36 52.21 1.03 o -3 -4 2 450.42 461.07 7.48 o -2 -4 2 32.73 30.44 0.86 o -1 -4 2 295.56 303.08 4.76 o 0 -4 2 324.55 328.59 5.21 o 1 -4 2 50.96 48.39 0.91 o 2 -4 2 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