#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:54:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/96/2219681.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_2219681_Fobs loop_ _publ_author_name 'Wu, Ying' 'Yin, Du-Lin' _publ_section_title ; Hydroxonium 1-ammonioethylidene-1,1-bisphosphonate ; _journal_coeditor_code PV2098 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1967 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.111 _cell_angle_beta 100.499 _cell_angle_gamma 101.342 _cell_length_a 5.6379 _cell_length_b 8.9712 _cell_length_c 9.2302 _exptl_crystal_F_000 232.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file pv2098Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1101LM1_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 72.50 _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 1396.59 1612.73 11.59 o 2 0 0 659.14 886.03 7.77 o 3 0 0 2422.43 2550.33 22.64 o 4 0 0 131.09 136.20 1.75 o 5 0 0 93.06 83.27 1.45 o 6 0 0 3.00 2.82 0.39 o -7 1 0 1.15 0.74 0.32 o -6 1 0 49.38 53.85 1.60 o -5 1 0 0.12 0.03 0.11 o -4 1 0 99.54 87.49 1.30 o -3 1 0 30.79 30.33 0.60 o -2 1 0 344.90 336.85 4.76 o -1 1 0 1730.21 1662.53 17.86 o 0 1 0 645.80 696.59 8.58 o 1 1 0 2293.20 2434.35 17.21 o 2 1 0 1352.71 1259.10 9.02 o 3 1 0 185.65 211.07 1.77 o 4 1 0 150.09 124.80 1.66 o 5 1 0 11.54 16.20 0.68 o 6 1 0 51.86 47.59 1.10 o -7 2 0 95.67 96.98 2.50 o -6 2 0 59.08 59.08 1.70 o -5 2 0 7.08 7.93 0.55 o -4 2 0 14.07 11.62 0.57 o -3 2 0 288.27 282.64 3.87 o -2 2 0 1705.97 1690.49 22.47 o -1 2 0 73.99 129.22 1.75 o 0 2 0 3537.05 3610.06 69.05 o 1 2 0 164.61 191.04 1.83 o 2 2 0 725.39 882.37 6.25 o 3 2 0 691.72 776.65 5.63 o 4 2 0 122.29 124.76 1.29 o 5 2 0 130.35 112.31 1.69 o 6 2 0 3.30 3.37 0.33 o -7 3 0 115.68 110.45 2.72 o -6 3 0 11.25 11.57 0.74 o -5 3 0 114.67 119.87 2.42 o -4 3 0 199.36 202.18 3.20 o -3 3 0 341.68 355.38 4.75 o -2 3 0 17.67 20.12 0.59 o -1 3 0 2.55 6.06 0.30 o 0 3 0 391.45 367.53 2.80 o 1 3 0 409.59 410.64 3.03 o 2 3 0 756.26 740.72 5.34 o 3 3 0 87.34 80.44 0.91 o 4 3 0 145.09 128.62 1.35 o 5 3 0 86.95 101.05 1.60 o 6 3 0 259.61 257.77 3.25 o -7 4 0 14.40 11.09 0.82 o -6 4 0 321.57 328.82 5.30 o -5 4 0 119.86 121.98 2.47 o -4 4 0 46.06 38.26 1.10 o -3 4 0 187.31 183.55 1.80 o -2 4 0 335.85 349.04 4.55 o -1 4 0 52.80 56.14 0.98 o 0 4 0 29.30 28.26 0.47 o 1 4 0 11.47 14.18 0.28 o 2 4 0 193.57 177.60 1.57 o 3 4 0 663.95 686.69 6.34 o 4 4 0 255.41 262.60 2.36 o 5 4 0 7.96 13.03 0.53 o -7 5 0 17.22 17.04 1.03 o -6 5 0 68.11 69.85 1.95 o -5 5 0 4.97 5.05 0.48 o -4 5 0 229.49 217.73 3.46 o -3 5 0 0.40 1.77 0.25 o -2 5 0 153.09 151.93 2.33 o -1 5 0 19.85 17.29 0.33 o 0 5 0 78.34 69.97 0.76 o 1 5 0 75.21 74.76 0.94 o 2 5 0 504.64 515.19 3.94 o 3 5 0 6.57 5.37 0.24 o 4 5 0 161.90 167.96 2.92 o -6 6 0 194.78 206.78 3.86 o -5 6 0 329.36 312.89 4.84 o -4 6 0 429.50 419.08 3.82 o -3 6 0 98.23 95.28 1.87 o -2 6 0 1469.17 1503.19 12.56 o -1 6 0 804.95 828.87 5.99 o 0 6 0 82.24 82.07 1.08 o 1 6 0 235.63 216.07 2.27 o 2 6 0 17.46 20.04 0.80 o 3 6 0 33.92 33.00 1.08 o 4 6 0 64.68 69.79 1.72 o -6 7 0 166.09 177.61 3.53 o -5 7 0 18.14 19.01 0.90 o -4 7 0 321.60 323.36 3.15 o -3 7 0 250.46 252.11 2.68 o -2 7 0 71.01 71.68 1.08 o -1 7 0 534.34 531.95 4.86 o 0 7 0 160.40 146.67 2.58 o 1 7 0 104.26 110.28 2.18 o 2 7 0 14.57 14.91 0.74 o 3 7 0 24.14 25.07 1.00 o 4 7 0 0.40 0.27 0.18 o -6 8 0 108.97 103.76 2.57 o -5 8 0 9.50 10.76 0.71 o -4 8 0 66.08 73.96 1.81 o -3 8 0 312.11 301.37 3.17 o -2 8 0 1034.62 989.46 12.37 o -1 8 0 36.29 37.00 1.14 o 0 8 0 95.62 86.64 1.93 o 1 8 0 277.44 270.24 4.26 o 2 8 0 31.89 30.31 1.12 o 3 8 0 23.30 27.86 1.12 o -5 9 0 33.26 30.95 1.23 o -3 9 0 0.56 0.40 0.24 o -2 9 0 0.26 0.12 0.19 o -1 9 0 143.99 140.85 2.72 o 0 9 0 85.88 86.48 2.05 o 1 9 0 14.18 13.93 0.80 o 2 9 0 5.76 7.28 0.61 o -3 10 0 43.56 37.46 1.27 o -2 10 0 233.64 236.55 4.01 o -1 10 0 23.45 22.18 1.01 o 0 10 0 57.89 51.31 1.59 o 1 10 0 313.60 310.13 5.09 o -3 11 0 5.63 7.35 0.65 o -2 11 0 0.23 0.06 0.25 o -1 11 0 80.94 73.37 2.03 o 0 11 0 276.57 277.92 4.78 o 0 -11 1 30.21 26.91 1.20 o 1 -11 1 0.12 0.44 0.28 o 2 -11 1 6.63 7.63 0.64 o 3 -11 1 11.47 9.49 0.72 o -2 -10 1 4.76 4.54 0.54 o -1 -10 1 142.34 144.78 2.99 o 0 -10 1 15.75 16.07 0.87 o 1 -10 1 5.22 3.92 0.47 o 2 -10 1 0.25 0.08 0.21 o 3 -10 1 1.83 1.70 0.35 o -3 -9 1 17.59 16.20 0.89 o -2 -9 1 20.86 25.10 1.07 o -1 -9 1 52.65 44.58 1.42 o 0 -9 1 1.84 2.07 0.36 o 1 -9 1 49.63 49.08 1.43 o 2 -9 1 5.94 12.99 0.72 o 3 -9 1 9.91 11.22 0.66 o -3 -8 1 20.42 21.37 0.96 o -2 -8 1 12.87 14.94 0.78 o -1 -8 1 330.20 310.72 4.75 o 0 -8 1 454.60 440.89 6.19 o 1 -8 1 46.16 38.84 1.18 o 2 -8 1 207.88 193.28 3.22 o 3 -8 1 67.60 73.45 1.91 o 4 -8 1 7.88 8.07 0.55 o 5 -8 1 0.00 0.14 0.23 o 6 -8 1 6.43 5.85 0.64 o -3 -7 1 70.54 68.37 1.71 o -2 -7 1 459.64 455.41 6.31 o -1 -7 1 378.35 365.75 5.23 o 0 -7 1 14.28 17.35 0.52 o 1 -7 1 2317.35 2258.09 19.67 o 2 -7 1 1019.01 1011.60 9.09 o 3 -7 1 2.33 3.05 0.33 o 4 -7 1 117.90 115.70 2.28 o 5 -7 1 32.74 35.01 1.24 o 6 -7 1 10.23 10.60 0.80 o -4 -6 1 28.13 28.36 1.02 o -3 -6 1 51.81 52.43 1.38 o -2 -6 1 332.08 346.11 3.58 o -1 -6 1 632.96 634.53 5.97 o 0 -6 1 463.45 437.92 4.29 o 1 -6 1 119.11 108.81 1.30 o 2 -6 1 1704.37 1793.26 15.58 o 3 -6 1 628.59 650.58 8.25 o 4 -6 1 1.85 1.23 0.25 o 5 -6 1 20.88 17.50 0.85 o 6 -6 1 1.45 0.66 0.32 o -5 -5 1 2.68 3.89 0.51 o -4 -5 1 3.24 3.66 0.43 o -3 -5 1 17.31 20.17 0.56 o -2 -5 1 141.52 147.09 1.38 o -1 -5 1 38.46 47.52 0.60 o 0 -5 1 243.60 234.63 1.90 o 1 -5 1 1387.75 1413.77 37.66 o 2 -5 1 683.39 713.07 8.67 o 3 -5 1 92.23 76.85 1.54 o 4 -5 1 447.48 432.39 5.93 o 5 -5 1 200.01 199.93 3.50 o 6 -5 1 149.97 144.25 3.01 o -6 -4 1 28.72 29.50 1.34 o -5 -4 1 39.76 39.47 1.41 o -4 -4 1 2.60 3.05 0.25 o -3 -4 1 11.11 11.59 0.31 o -2 -4 1 168.43 162.02 1.44 o -1 -4 1 3.18 3.66 0.19 o 0 -4 1 358.31 431.21 3.91 o 1 -4 1 223.70 234.81 2.29 o 2 -4 1 38.42 41.40 0.91 o 3 -4 1 104.42 109.68 1.04 o 4 -4 1 41.76 41.86 1.17 o 5 -4 1 0.36 0.28 0.21 o 6 -4 1 1.53 2.38 0.42 o 7 -4 1 103.81 106.89 2.69 o -6 -3 1 17.12 14.94 0.61 o -5 -3 1 85.50 82.05 1.39 o -4 -3 1 26.74 30.70 0.70 o -3 -3 1 0.05 0.77 0.10 o -2 -3 1 307.41 353.25 2.70 o -1 -3 1 101.08 116.25 1.00 o 0 -3 1 1050.00 1091.02 9.59 o 1 -3 1 637.85 717.09 8.44 o 2 -3 1 504.28 528.28 6.48 o 3 -3 1 61.38 49.07 1.12 o 4 -3 1 1509.34 1669.04 19.83 o 5 -3 1 705.07 685.36 9.02 o 6 -3 1 70.49 63.75 1.82 o 7 -3 1 47.37 47.95 1.73 o -6 -2 1 106.34 112.68 1.83 o -5 -2 1 4.69 2.15 0.43 o -4 -2 1 42.70 40.26 0.89 o -3 -2 1 420.32 416.99 3.19 o -2 -2 1 47.43 64.79 0.67 o -1 -2 1 275.26 268.02 2.00 o 0 -2 1 3.72 4.30 0.23 o 1 -2 1 531.76 534.57 4.48 o 2 -2 1 189.17 166.45 1.48 o 3 -2 1 118.15 133.29 2.18 o 4 -2 1 41.63 33.57 1.00 o 5 -2 1 268.93 266.23 4.21 o 6 -2 1 219.07 214.82 3.86 o 7 -2 1 48.76 52.59 1.78 o -6 -1 1 20.74 17.79 0.66 o -5 -1 1 92.53 90.24 1.44 o -4 -1 1 265.09 274.84 2.96 o -3 -1 1 1406.32 1567.78 10.97 o -2 -1 1 73.78 80.29 0.74 o -1 -1 1 1834.61 1851.08 13.19 o 0 -1 1 781.90 676.15 9.59 o 1 -1 1 29.36 26.06 0.51 o 2 -1 1 74.02 76.18 1.31 o 3 -1 1 29.58 25.66 0.75 o 4 -1 1 617.42 615.78 7.92 o 5 -1 1 141.98 137.86 2.64 o 6 -1 1 26.45 28.03 1.14 o -7 0 1 297.21 293.30 5.03 o -6 0 1 157.05 155.45 2.24 o -5 0 1 223.72 192.94 2.56 o -4 0 1 497.07 480.88 4.72 o -3 0 1 970.24 981.86 8.73 o -2 0 1 1689.12 1661.03 14.96 o -1 0 1 118.20 112.74 1.13 o 0 0 1 1545.99 1280.89 15.72 o 1 0 1 1431.32 1396.81 16.82 o 2 0 1 156.03 170.87 1.78 o 3 0 1 12.59 7.46 0.30 o 5 0 1 0.50 0.60 0.21 o 6 0 1 113.86 107.32 2.43 o -7 1 1 15.16 13.87 0.89 o -6 1 1 278.86 270.24 3.30 o -5 1 1 535.36 536.80 6.73 o -4 1 1 76.03 72.60 1.55 o -3 1 1 0.55 5.67 0.36 o -2 1 1 109.02 97.92 1.13 o -1 1 1 3658.37 3754.28 28.32 o 0 1 1 4413.47 4576.15 53.72 o 1 1 1 71.90 66.15 0.61 o 2 1 1 209.94 241.76 1.91 o 3 1 1 363.39 379.52 2.96 o 4 1 1 9.50 10.44 0.40 o 5 1 1 2.03 2.30 0.33 o 6 1 1 5.10 5.26 0.52 o -7 2 1 37.48 36.40 1.44 o -6 2 1 0.66 0.95 0.30 o -5 2 1 812.33 815.95 7.76 o -4 2 1 1202.25 1190.65 8.58 o -3 2 1 0.12 0.71 0.19 o -2 2 1 668.77 819.57 5.55 o -1 2 1 344.14 340.71 2.96 o 0 2 1 367.62 346.30 4.28 o 1 2 1 144.27 117.91 1.02 o 2 2 1 5.69 6.05 0.42 o 3 2 1 10.59 18.30 0.37 o 4 2 1 12.05 8.88 0.47 o 5 2 1 26.83 27.91 0.76 o 6 2 1 10.57 11.83 0.77 o -7 3 1 0.66 0.99 0.34 o -6 3 1 24.73 24.63 1.08 o -5 3 1 69.99 76.36 1.81 o -4 3 1 25.01 20.38 0.77 o -3 3 1 36.55 35.47 0.95 o -2 3 1 191.30 181.60 2.61 o -1 3 1 1596.38 1701.07 14.12 o 0 3 1 4136.43 4267.89 104.47 o 1 3 1 125.69 116.19 1.05 o 2 3 1 1410.46 1465.43 10.35 o 3 3 1 702.93 710.37 5.27 o 4 3 1 22.80 21.30 0.47 o 5 3 1 0.26 1.53 0.60 o 6 3 1 15.73 17.58 0.96 o -7 4 1 7.98 7.34 0.70 o -6 4 1 0.08 -0.02 0.21 o -5 4 1 2.30 1.81 0.47 o -4 4 1 43.23 38.46 1.13 o -3 4 1 47.38 58.02 0.82 o -2 4 1 2.18 1.86 0.14 o -1 4 1 8.56 21.61 0.36 o 0 4 1 726.86 765.53 5.48 o 1 4 1 1428.23 1462.33 15.48 o 2 4 1 205.38 209.65 1.82 o 3 4 1 449.30 452.20 3.74 o 4 4 1 95.34 102.67 1.47 o 5 4 1 80.88 85.32 2.05 o -7 5 1 0.01 0.12 0.27 o -6 5 1 20.48 19.73 1.00 o -5 5 1 53.13 53.58 1.53 o -4 5 1 5.33 7.23 0.50 o -3 5 1 2.25 2.85 0.72 o -2 5 1 520.54 530.24 4.74 o -1 5 1 436.22 453.06 3.55 o 0 5 1 235.84 276.35 5.64 o 1 5 1 648.87 607.75 5.42 o 2 5 1 1942.86 1947.85 16.46 o 3 5 1 540.19 557.50 5.23 o 4 5 1 31.17 35.52 0.83 o -6 6 1 14.96 13.46 0.84 o -5 6 1 89.43 87.37 2.09 o -4 6 1 113.39 113.64 1.45 o -3 6 1 6.45 7.72 0.33 o -2 6 1 29.88 32.58 0.65 o -1 6 1 62.26 59.18 0.91 o 0 6 1 66.93 64.03 1.05 o 1 6 1 9.94 8.01 0.75 o 2 6 1 32.01 30.01 0.69 o 3 6 1 146.48 155.85 2.85 o 4 6 1 69.38 72.92 1.84 o -6 7 1 93.06 90.06 1.65 o -5 7 1 13.60 11.48 0.73 o -4 7 1 72.44 67.71 1.09 o -3 7 1 118.14 116.90 1.54 o -2 7 1 2.33 2.44 0.41 o -1 7 1 1.99 1.79 0.41 o 0 7 1 99.74 89.54 1.27 o 1 7 1 14.87 18.22 0.79 o 2 7 1 46.13 43.63 1.30 o 3 7 1 17.12 20.45 0.93 o 4 7 1 0.02 0.57 0.24 o -6 8 1 508.41 482.09 5.17 o -5 8 1 133.18 129.17 1.76 o -4 8 1 0.07 0.26 0.11 o -3 8 1 166.63 162.83 2.01 o -2 8 1 38.41 41.78 1.53 o -1 8 1 0.96 1.84 0.31 o 0 8 1 26.94 25.90 0.97 o 1 8 1 14.87 13.13 0.72 o 2 8 1 21.44 24.51 1.02 o 3 8 1 2.53 3.58 0.47 o -5 9 1 61.71 63.72 1.88 o -4 9 1 96.46 94.17 2.22 o -3 9 1 87.50 90.42 1.99 o -2 9 1 98.97 97.84 2.13 o -1 9 1 8.38 9.50 0.63 o 0 9 1 6.58 8.36 0.62 o 1 9 1 43.98 43.57 1.43 o 2 9 1 4.79 5.83 0.56 o -3 10 1 0.02 0.36 0.25 o -2 10 1 28.57 26.66 1.10 o -1 10 1 189.00 195.39 3.54 o 0 10 1 24.64 22.75 1.05 o 1 10 1 15.09 14.76 0.88 o -2 11 1 172.94 168.33 3.32 o -1 11 1 31.22 34.69 1.36 o 0 -11 2 82.88 76.07 2.07 o 1 -11 2 3.43 4.30 0.52 o 2 -11 2 3.79 2.23 0.43 o 3 -11 2 136.15 139.49 2.94 o -2 -10 2 1.98 3.98 0.51 o -1 -10 2 19.21 16.78 0.92 o 0 -10 2 8.08 8.63 0.64 o 1 -10 2 58.27 54.91 1.61 o 2 -10 2 110.34 106.27 2.39 o 3 -10 2 110.65 108.40 2.40 o -3 -9 2 2.62 3.06 0.44 o -2 -9 2 3.92 2.34 0.39 o -1 -9 2 47.22 50.19 1.49 o 0 -9 2 128.52 134.11 2.67 o 1 -9 2 0.93 0.51 0.24 o 4 -9 2 89.49 99.42 2.70 o -3 -8 2 29.54 33.82 1.20 o -2 -8 2 61.58 61.12 1.64 o -1 -8 2 9.94 11.04 0.65 o 0 -8 2 79.84 69.63 1.68 o 1 -8 2 2.32 2.48 0.26 o 2 -8 2 197.54 205.27 3.70 o 3 -8 2 7.28 6.42 0.58 o 5 -8 2 344.07 356.39 5.47 o 6 -8 2 115.20 106.55 2.56 o -3 -7 2 167.27 181.66 3.17 o -2 -7 2 199.81 195.09 3.24 o -1 -7 2 800.95 800.70 10.20 o 0 -7 2 10.79 12.23 0.46 o 1 -7 2 15.18 15.73 0.76 o 2 -7 2 71.03 73.77 1.80 o 3 -7 2 4.38 5.90 0.39 o 4 -7 2 40.07 43.47 1.25 o 5 -7 2 4.92 3.44 0.44 o 6 -7 2 15.01 14.29 0.87 o -4 -6 2 339.21 336.22 5.59 o -3 -6 2 2.99 3.13 0.27 o -2 -6 2 8.95 8.63 0.39 o -1 -6 2 132.03 125.87 1.64 o 0 -6 2 60.57 62.01 1.51 o 1 -6 2 728.24 718.37 9.94 o 2 -6 2 11.22 9.92 0.35 o 3 -6 2 16.99 15.24 0.61 o 4 -6 2 81.22 79.54 1.76 o 5 -6 2 17.24 18.15 0.87 o 6 -6 2 10.51 9.83 0.73 o -5 -5 2 46.65 46.48 1.59 o -4 -5 2 192.71 180.10 3.45 o -3 -5 2 1904.39 1928.08 16.92 o -2 -5 2 272.54 278.48 2.94 o -1 -5 2 6.71 13.88 0.43 o 0 -5 2 136.03 133.38 2.42 o 1 -5 2 286.07 292.46 2.84 o 2 -5 2 574.35 592.43 7.22 o 3 -5 2 44.08 39.31 1.01 o 4 -5 2 19.49 17.30 0.75 o 5 -5 2 1.04 3.65 0.42 o 6 -5 2 5.29 6.56 0.61 o -6 -4 2 30.29 27.22 1.31 o -5 -4 2 41.28 42.03 1.46 o -4 -4 2 154.59 158.79 3.10 o -3 -4 2 106.28 92.73 1.01 o -2 -4 2 0.02 0.64 0.23 o -1 -4 2 30.23 14.94 0.44 o 0 -4 2 130.55 144.62 2.48 o 1 -4 2 3712.21 3628.67 178.52 o 2 -4 2 40.86 58.75 1.11 o 3 -4 2 185.47 205.66 1.90 o 4 -4 2 546.72 545.65 7.20 o 5 -4 2 0.42 0.72 0.25 o 6 -4 2 14.22 14.96 0.86 o -6 -3 2 28.92 32.78 1.40 o -5 -3 2 20.51 22.27 0.66 o -4 -3 2 48.38 49.25 0.92 o -3 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