#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/66/2206690.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_2206690_Fobs loop_ _publ_author_name 'Rao, K. Prabhakara' 'Vidyasagar, K.' _publ_section_title ; Sodium methylenediphosphonate, Na(HO~3~PCH~2~PO~3~H~2~) ; _journal_coeditor_code HB6235 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1794 _journal_page_last m1796 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.860 _cell_angle_gamma 90.000 _cell_length_a 8.1041 _cell_length_b 8.1388 _cell_length_c 9.7289 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8420 _[local]_cod_data_source_file hb6235Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaH(HO3PCH2PO3) P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 118.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 6492.12 7976.39 49.59 o 4 0 0 8.53 13.71 2.31 o 6 0 0 5651.36 5602.04 21.17 o 8 0 0 42.82 41.07 1.00 o 1 1 0 963.47 1134.47 2.85 o 2 1 0 1724.54 1888.13 5.12 o 3 1 0 28.31 85.29 1.08 o 4 1 0 337.65 331.36 3.65 o 5 1 0 218.08 244.38 5.46 o 6 1 0 1619.20 1623.59 7.69 o 7 1 0 196.30 213.36 2.78 o 8 1 0 422.27 417.45 4.23 o 9 1 0 27.80 26.45 1.22 o 0 2 0 2626.11 2378.69 7.46 o 1 2 0 1309.32 1168.83 30.97 o 2 2 0 5268.46 5686.61 162.80 o 3 2 0 424.83 386.61 10.60 o 4 2 0 5368.38 5413.20 60.45 o 5 2 0 9.73 8.72 0.25 o 6 2 0 126.28 122.85 1.61 o 7 2 0 14.65 15.40 0.38 o 8 2 0 229.89 224.10 3.82 o 9 2 0 286.71 295.11 3.97 o 1 3 0 559.42 582.54 13.03 o 2 3 0 2112.02 2262.27 32.49 o 3 3 0 381.42 388.55 7.73 o 4 3 0 927.68 978.59 22.01 o 5 3 0 975.28 992.95 14.72 o 6 3 0 5.69 5.41 0.27 o 7 3 0 1.86 9.93 3.90 o 8 3 0 1.39 1.51 1.81 o 9 3 0 141.06 146.11 5.36 o 0 4 0 1529.76 1456.70 7.65 o 1 4 0 11.62 22.90 6.24 o 2 4 0 785.04 672.64 16.99 o 3 4 0 304.10 294.14 8.70 o 4 4 0 11.69 13.04 0.29 o 5 4 0 723.18 674.87 13.21 o 6 4 0 46.40 55.18 1.23 o 7 4 0 32.15 26.73 0.73 o 8 4 0 534.11 537.24 10.63 o 1 5 0 532.56 546.32 24.50 o 2 5 0 2139.36 2114.16 56.67 o 3 5 0 324.53 336.96 13.57 o 4 5 0 695.87 724.92 11.42 o 5 5 0 2027.99 2005.09 23.73 o 6 5 0 8.61 10.48 1.33 o 7 5 0 406.58 408.57 11.36 o 8 5 0 82.84 84.83 2.04 o 0 6 0 69.30 69.56 1.46 o 1 6 0 2299.33 2249.57 96.64 o 2 6 0 23.33 26.15 0.57 o 3 6 0 57.93 61.65 1.78 o 4 6 0 1333.94 1322.94 33.95 o 5 6 0 397.62 395.17 12.83 o 6 6 0 8.59 10.19 0.91 o 7 6 0 253.97 248.11 8.20 o 1 7 0 650.00 631.76 14.18 o 2 7 0 352.83 362.06 10.34 o 3 7 0 167.26 156.86 2.08 o 4 7 0 0.00 0.17 0.74 o 5 7 0 13.62 12.48 1.39 o 6 7 0 332.95 325.56 7.48 o 0 8 0 2670.82 2423.64 14.91 o 1 8 0 339.86 351.29 7.74 o 2 8 0 183.66 177.12 5.03 o 3 8 0 0.00 0.05 0.72 o 4 8 0 39.32 44.68 0.70 o 5 8 0 115.85 107.81 1.93 o 1 9 0 10.50 11.67 1.30 o 2 9 0 69.66 73.74 1.80 o 3 9 0 303.41 298.79 4.04 o -9 0 1 2019.59 2020.04 14.55 o -7 0 1 57.56 66.13 1.40 o -5 0 1 7968.61 8719.67 24.22 o -3 0 1 11002.01 13319.69 25.84 o -1 0 1 265.86 250.91 1.63 o 1 0 1 211.37 198.08 1.57 o 3 0 1 2832.04 3149.28 10.64 o 5 0 1 634.65 723.38 5.96 o 7 0 1 36.75 32.63 0.70 o 9 0 1 833.97 831.30 9.39 o -9 1 1 12.32 14.70 0.70 o -8 1 1 1.39 2.40 0.39 o -7 1 1 293.60 273.19 4.38 o -6 1 1 0.77 0.97 0.26 o -5 1 1 180.76 158.29 2.74 o -4 1 1 5.34 13.15 0.32 o -3 1 1 2994.35 3096.95 10.43 o -2 1 1 85.16 123.25 1.55 o -1 1 1 1016.23 969.50 3.89 o 0 1 1 1013.24 985.87 3.65 o 1 1 1 7212.98 6353.85 13.75 o 2 1 1 1263.83 1436.78 5.95 o 3 1 1 2260.21 2121.50 8.72 o 4 1 1 1242.22 1324.29 7.45 o 5 1 1 27.50 17.68 0.44 o 6 1 1 10.68 11.41 0.45 o 7 1 1 306.07 300.22 4.72 o 8 1 1 15.01 16.30 0.62 o 9 1 1 240.78 242.51 4.16 o -9 2 1 190.23 194.20 3.73 o -8 2 1 255.02 251.39 4.68 o -7 2 1 154.13 141.51 2.66 o -6 2 1 177.05 153.81 2.52 o -5 2 1 3808.80 4030.57 15.59 o -4 2 1 1483.25 1549.19 8.18 o -3 2 1 1611.15 1777.31 7.93 o -2 2 1 3701.11 4082.74 11.77 o -1 2 1 1803.67 1743.91 6.50 o 0 2 1 6444.07 5819.32 13.82 o 1 2 1 843.03 712.47 4.02 o 2 2 1 48.04 32.56 0.69 o 3 2 1 4.85 2.06 0.20 o 4 2 1 50.43 58.96 1.17 o 5 2 1 0.06 0.05 0.61 o 6 2 1 1000.35 974.05 8.00 o 7 2 1 76.76 84.90 1.66 o 8 2 1 369.18 383.96 5.97 o 9 2 1 191.12 186.78 3.73 o -9 3 1 470.39 471.38 7.11 o -8 3 1 171.96 174.18 3.28 o -7 3 1 559.95 571.12 6.66 o -6 3 1 404.58 406.73 5.13 o -5 3 1 193.58 167.07 3.04 o -4 3 1 862.63 899.66 6.47 o -3 3 1 1626.13 1701.66 8.40 o -2 3 1 1101.18 1236.71 6.49 o -1 3 1 444.15 589.37 4.07 o 0 3 1 342.51 416.55 3.37 o 1 3 1 930.52 1052.39 5.68 o 2 3 1 162.26 148.08 2.21 o 3 3 1 71.99 93.64 1.58 o 4 3 1 209.63 243.23 3.40 o 5 3 1 688.97 685.10 6.33 o 6 3 1 179.75 186.71 3.63 o 7 3 1 357.64 373.18 5.53 o 8 3 1 3.08 3.27 0.52 o -8 4 1 26.55 27.45 0.82 o -7 4 1 20.13 27.00 0.72 o -6 4 1 102.76 98.08 1.94 o -5 4 1 106.87 114.70 2.21 o -4 4 1 187.16 169.92 3.04 o -3 4 1 99.78 93.70 1.71 o -2 4 1 1281.28 1314.68 7.53 o -1 4 1 1154.82 1121.44 6.66 o 0 4 1 1845.56 1780.42 8.51 o 1 4 1 1.25 2.55 0.21 o 2 4 1 1667.19 1618.61 8.58 o 3 4 1 274.62 319.91 3.88 o 4 4 1 165.62 171.66 3.07 o 5 4 1 346.65 361.54 4.81 o 6 4 1 140.13 136.47 2.65 o 7 4 1 150.10 164.83 3.17 o 8 4 1 85.70 85.11 1.64 o -8 5 1 33.40 32.32 0.92 o -7 5 1 971.58 986.48 9.67 o -6 5 1 154.29 146.08 2.84 o -5 5 1 18.20 14.43 0.55 o -4 5 1 1371.44 1347.09 9.32 o -3 5 1 723.89 685.43 6.17 o -2 5 1 1684.49 1712.54 9.61 o -1 5 1 328.61 244.13 3.39 o 0 5 1 36.72 41.39 0.83 o 1 5 1 595.57 644.88 5.56 o 2 5 1 2394.45 2398.31 11.75 o 3 5 1 4.66 6.46 0.36 o 4 5 1 2000.23 1949.47 11.63 o 5 5 1 335.84 340.99 5.07 o 6 5 1 28.99 28.55 0.71 o 7 5 1 296.10 314.48 5.56 o -7 6 1 3.68 6.15 0.56 o -6 6 1 92.42 99.78 1.96 o -5 6 1 304.54 298.28 4.89 o -4 6 1 1362.04 1354.82 10.07 o -3 6 1 6.74 9.80 0.43 o -2 6 1 887.33 815.53 7.09 o -1 6 1 1147.05 1081.02 8.05 o 0 6 1 1.08 1.96 0.29 o 1 6 1 1219.61 1242.73 8.74 o 2 6 1 6.97 8.69 0.44 o 3 6 1 5.42 7.00 0.39 o 4 6 1 2.09 3.66 0.40 o 5 6 1 1.00 0.82 0.37 o 6 6 1 11.91 15.02 0.65 o 7 6 1 75.18 79.56 1.65 o -6 7 1 182.09 184.71 3.56 o -5 7 1 28.02 25.94 0.75 o -4 7 1 874.96 874.84 8.60 o -3 7 1 699.62 678.98 7.29 o -2 7 1 425.87 389.03 5.38 o -1 7 1 67.74 67.05 1.33 o 0 7 1 512.28 496.51 5.91 o 1 7 1 1206.10 1263.57 9.67 o 2 7 1 3634.41 3564.93 17.59 o 3 7 1 828.59 867.36 8.40 o 4 7 1 1742.97 1724.71 12.59 o 5 7 1 126.59 127.20 2.52 o 6 7 1 27.04 24.78 0.83 o -5 8 1 320.53 295.88 5.65 o -4 8 1 235.79 229.90 3.94 o -3 8 1 361.87 342.45 5.55 o -2 8 1 223.68 222.41 4.44 o -1 8 1 11.27 10.72 0.54 o 0 8 1 30.06 27.80 0.71 o 1 8 1 0.12 0.31 0.95 o 2 8 1 21.56 17.42 0.65 o 3 8 1 35.88 42.24 0.94 o 4 8 1 15.72 16.62 0.72 o 5 8 1 76.33 77.10 1.54 o -3 9 1 559.05 532.75 7.61 o -2 9 1 166.68 161.76 3.38 o -1 9 1 0.80 3.80 0.49 o 0 9 1 4.11 5.78 0.54 o 1 9 1 193.95 189.34 3.62 o 2 9 1 167.07 168.94 3.46 o 3 9 1 658.91 656.41 8.55 o -8 0 2 12.70 10.36 0.54 o -6 0 2 55.01 44.30 0.85 o -4 0 2 30.24 26.22 0.52 o -2 0 2 14075.85 16105.18 27.73 o 0 0 2 7798.16 6139.56 13.60 o 2 0 2 921.71 802.13 4.61 o 4 0 2 4682.28 4693.03 16.08 o 6 0 2 1928.51 1894.04 11.47 o 8 0 2 732.43 717.49 8.20 o -9 1 2 447.72 444.78 6.68 o -8 1 2 1528.16 1545.21 11.63 o -7 1 2 85.03 73.57 1.49 o -6 1 2 1566.27 1606.13 9.95 o -5 1 2 1389.77 1337.43 8.19 o -4 1 2 625.15 573.59 4.69 o -3 1 2 4187.73 4931.83 14.03 o -2 1 2 3707.18 3811.03 10.95 o -1 1 2 8.43 1.50 0.12 o 0 1 2 1703.13 1445.21 5.49 o 1 1 2 7605.56 6274.00 15.21 o 2 1 2 42.64 55.42 1.00 o 3 1 2 272.63 329.77 3.33 o 4 1 2 242.92 244.00 3.24 o 5 1 2 765.07 755.40 6.40 o 6 1 2 187.34 175.60 3.43 o 7 1 2 114.15 103.72 2.07 o 8 1 2 22.44 23.18 0.73 o 9 1 2 9.15 10.16 0.67 o -9 2 2 10.25 13.55 0.64 o -8 2 2 461.19 445.38 6.25 o -7 2 2 488.15 482.41 5.93 o -6 2 2 460.36 429.41 5.11 o -5 2 2 1480.65 1475.30 8.89 o -4 2 2 1041.15 1129.76 6.97 o -3 2 2 317.11 250.98 2.89 o -2 2 2 2234.92 2551.27 9.11 o -1 2 2 601.51 570.72 3.70 o 0 2 2 4006.37 3284.34 10.30 o 1 2 2 165.75 159.78 2.00 o 2 2 2 2652.20 2744.67 10.10 o 3 2 2 317.32 340.14 3.57 o 4 2 2 453.82 481.30 4.76 o 5 2 2 344.22 322.28 4.28 o 6 2 2 1904.93 1870.98 11.68 o 7 2 2 386.03 384.80 5.60 o 8 2 2 18.25 18.07 0.73 o -9 3 2 17.44 13.81 0.72 o -8 3 2 228.67 233.30 4.61 o -7 3 2 395.84 402.80 5.56 o -6 3 2 176.93 145.81 2.54 o -5 3 2 47.39 49.79 1.01 o -4 3 2 3069.27 3252.11 13.34 o -3 3 2 2541.88 2673.51 11.05 o -2 3 2 1618.54 1710.74 8.02 o -1 3 2 172.84 147.39 2.11 o 0 3 2 2488.74 2560.25 9.65 o 1 3 2 1802.54 1845.02 8.23 o 2 3 2 1500.26 1537.45 7.86 o 3 3 2 432.04 403.36 4.19 o 4 3 2 879.85 863.60 6.76 o 5 3 2 197.65 204.18 3.55 o 6 3 2 0.27 0.47 0.94 o 7 3 2 49.18 55.53 1.16 o 8 3 2 98.85 107.62 2.15 o -8 4 2 63.38 67.47 1.34 o -7 4 2 32.64 28.80 0.73 o -6 4 2 358.13 375.61 5.22 o -5 4 2 438.37 415.60 5.07 o -4 4 2 3287.58 3456.37 14.77 o -3 4 2 609.47 636.54 5.51 o -2 4 2 207.58 212.45 2.98 o -1 4 2 32.06 31.60 0.63 o 0 4 2 2346.62 2556.20 10.71 o 1 4 2 14.79 21.86 0.42 o 2 4 2 51.88 51.46 0.99 o 3 4 2 6.78 12.12 0.39 o 4 4 2 5.16 12.44 0.42 o 5 4 2 359.75 342.19 4.82 o 6 4 2 1273.82 1239.47 10.10 o 7 4 2 17.01 19.58 0.67 o 8 4 2 142.68 143.53 2.87 o -8 5 2 58.14 58.11 1.21 o -7 5 2 1268.05 1235.51 10.88 o -6 5 2 99.65 99.93 2.06 o -5 5 2 59.84 55.68 1.12 o -4 5 2 1906.12 2004.29 11.61 o -3 5 2 8.24 4.12 0.31 o -2 5 2 181.91 175.83 3.02 o -1 5 2 2868.41 2684.80 12.34 o 0 5 2 1477.14 1508.60 8.83 o 1 5 2 19.21 24.38 0.49 o 2 5 2 3003.49 2796.30 13.26 o 3 5 2 0.02 0.90 0.30 o 4 5 2 741.71 737.32 7.07 o 5 5 2 265.54 265.83 4.54 o 6 5 2 18.52 17.88 0.62 o 7 5 2 208.33 205.92 3.78 o -7 6 2 29.15 29.98 0.87 o -6 6 2 678.76 695.48 7.95 o -5 6 2 11.16 13.51 0.55 o -4 6 2 1.43 3.28 0.39 o -3 6 2 0.64 2.59 0.33 o -2 6 2 713.28 731.25 6.76 o -1 6 2 218.10 239.00 3.75 o 0 6 2 324.84 296.96 4.22 o 1 6 2 477.60 484.24 5.44 o 2 6 2 580.05 629.62 6.40 o 3 6 2 68.34 68.47 1.32 o 4 6 2 163.51 154.72 2.88 o 5 6 2 668.56 669.80 7.67 o 6 6 2 109.65 113.71 2.17 o -6 7 2 295.57 294.37 5.52 o -5 7 2 120.01 116.47 2.36 o -4 7 2 150.84 148.02 2.94 o -3 7 2 1785.49 1682.57 11.80 o -2 7 2 760.77 708.21 7.31 o -1 7 2 1353.82 1212.61 9.55 o 0 7 2 405.03 415.30 5.45 o 1 7 2 950.98 944.64 8.46 o 2 7 2 16.07 16.81 0.64 o 3 7 2 56.53 58.28 1.19 o 4 7 2 3.62 4.11 0.51 o 5 7 2 102.68 100.93 2.06 o 6 7 2 0.07 -0.99 1.20 o -5 8 2 0.20 0.11 0.49 o -4 8 2 174.62 181.04 3.51 o -3 8 2 76.36 87.30 1.85 o -2 8 2 818.97 778.19 8.34 o -1 8 2 185.03 184.21 3.28 o 0 8 2 25.72 21.68 0.66 o 1 8 2 87.16 86.56 1.66 o 2 8 2 235.30 228.64 3.79 o 3 8 2 163.91 167.61 3.34 o 4 8 2 316.84 313.88 5.72 o -3 9 2 145.05 151.29 2.90 o -2 9 2 85.97 81.60 1.64 o -1 9 2 129.68 118.21 2.28 o 0 9 2 135.07 125.88 2.57 o 1 9 2 601.60 615.86 7.97 o 2 9 2 515.39 514.06 7.41 o -9 0 3 10.59 13.44 0.67 o -7 0 3 1175.54 1262.84 9.61 o -5 0 3 4283.49 4600.86 16.66 o -3 0 3 18.42 14.65 0.31 o -1 0 3 726.75 793.25 4.29 o 1 0 3 7383.66 6284.50 16.33 o 3 0 3 1337.02 1378.93 7.55 o 5 0 3 30.67 34.49 0.70 o 7 0 3 277.93 267.37 4.75 o -9 1 3 0.31 0.45 1.11 o -8 1 3 418.24 403.17 5.86 o -7 1 3 541.53 514.95 6.08 o -6 1 3 358.53 310.02 4.31 o -5 1 3 137.20 141.45 2.63 o -4 1 3 106.43 97.04 1.62 o -3 1 3 63.00 69.80 1.25 o -2 1 3 94.10 68.17 1.36 o -1 1 3 288.18 403.82 3.09 o 0 1 3 1960.84 1826.81 7.19 o 1 1 3 628.78 949.60 5.09 o 2 1 3 796.28 862.34 5.36 o 3 1 3 0.34 13.70 0.35 o 4 1 3 732.69 785.58 6.22 o 5 1 3 151.46 126.95 2.26 o 6 1 3 8.02 7.31 0.45 o 7 1 3 252.22 260.04 4.66 o 8 1 3 37.07 39.50 0.92 o -9 2 3 25.42 26.77 0.83 o -8 2 3 15.81 18.33 0.62 o -7 2 3 1620.03 1650.72 11.32 o -6 2 3 21.62 33.54 0.66 o -5 2 3 2357.19 2575.29 12.29 o -4 2 3 2990.75 3165.13 12.78 o -3 2 3 301.07 314.95 3.38 o -2 2 3 6388.59 7055.10 18.25 o -1 2 3 722.14 647.08 4.35 o 0 2 3 2320.38 2324.58 8.87 o 1 2 3 169.16 128.31 1.98 o 2 2 3 1065.65 1066.66 6.36 o 3 2 3 212.28 217.14 3.05 o 4 2 3 3095.68 2909.20 13.22 o 5 2 3 326.47 298.20 4.28 o 6 2 3 1159.53 1138.95 9.28 o 7 2 3 30.65 25.41 0.70 o 8 2 3 101.53 105.16 2.16 o -9 3 3 1045.21 1035.60 10.62 o -8 3 3 266.12 258.21 4.88 o -7 3 3 768.20 755.51 7.77 o -6 3 3 336.29 313.33 4.62 o -5 3 3 36.90 42.20 0.88 o -4 3 3 9.21 7.79 0.33 o -3 3 3 1470.58 1529.96 8.33 o -2 3 3 128.96 130.82 2.21 o -1 3 3 48.56 55.16 1.15 o 0 3 3 56.57 64.56 1.23 o 1 3 3 220.82 284.83 3.21 o 2 3 3 0.52 1.71 0.21 o 3 3 3 1.91 6.84 0.32 o 4 3 3 8.64 8.66 0.38 o 5 3 3 7.98 11.74 0.47 o 6 3 3 95.13 88.65 1.74 o 7 3 3 29.61 34.06 0.81 o 8 3 3 69.43 71.66 1.48 o -8 4 3 8.68 10.79 0.59 o -7 4 3 0.15 -0.24 0.99 o -6 4 3 1.84 2.58 0.40 o -5 4 3 120.62 105.20 2.16 o -4 4 3 4.61 23.04 0.53 o -3 4 3 2294.70 2394.62 11.56 o -2 4 3 944.90 994.94 6.83 o -1 4 3 2578.85 2672.94 11.53 o 0 4 3 1008.20 1068.48 6.92 o 1 4 3 69.90 60.18 1.20 o 2 4 3 13.34 16.30 0.42 o 3 4 3 223.96 216.44 3.43 o 4 4 3 630.28 621.87 6.29 o 5 4 3 1177.13 1161.22 9.38 o 6 4 3 799.83 795.52 8.26 o 7 4 3 694.91 712.60 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