#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219344.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_2219344_Fobs loop_ _publ_author_name 'Fu, Zhiyong' 'Bai, Shuqiong' _publ_section_title ; catena-Poly[[aqua(ethyl anilinophosphonato-\kO)sodium(I)]-di-\m-aqua] ; _journal_coeditor_code HB2768 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1161 _journal_volume 64 _journal_year 2008 _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 90.000 _cell_angle_beta 100.370 _cell_angle_gamma 90.000 _cell_length_a 17.3320 _cell_length_b 5.2591 _cell_length_c 14.0089 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file hb2768Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 123.92 _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 4 0 0 1178.30 1102.30 20.60 o 5 0 0 111.88 104.39 3.43 o 6 0 0 0.71 -2.06 2.06 o 7 0 0 130.17 120.88 4.81 o 8 0 0 21.01 10.30 2.75 o 9 0 0 2.32 1.37 2.75 o 10 0 0 240.16 201.23 6.87 o 11 0 0 1285.91 1344.05 24.72 o 12 0 0 124.73 135.99 7.55 o 13 0 0 243.47 234.88 12.36 o 14 0 0 0.27 4.81 6.87 o 15 0 0 2050.31 2045.27 59.06 o 16 0 0 926.32 1023.32 33.65 o 17 0 0 518.24 514.41 30.22 o 18 0 0 27.94 20.60 15.11 o 19 0 0 0.71 -8.93 8.93 o 20 0 0 184.82 160.71 17.86 o 1 1 0 6020.87 5859.30 75.46 o 2 1 0 447.89 483.85 6.80 o 4 1 0 6630.52 6124.83 63.63 o 5 1 0 5965.52 5933.44 63.53 o 6 1 0 935.88 1082.61 14.27 o 7 1 0 6.01 10.32 3.09 o 8 1 0 881.63 903.74 12.38 o 9 1 0 23.62 31.50 4.12 o 10 1 0 983.37 1033.40 14.57 o 11 1 0 1102.58 1076.26 15.25 o 12 1 0 3255.33 3326.94 38.98 o 13 1 0 428.66 437.93 15.45 o 14 1 0 821.76 871.94 42.92 o 15 1 0 83.93 76.94 15.11 o 16 1 0 150.86 153.53 9.27 o 17 1 0 394.44 392.84 67.31 o 18 1 0 123.11 118.73 15.80 o 19 1 0 204.32 205.99 33.31 o 20 1 0 142.40 154.25 19.23 o 0 2 0 561.29 570.53 13.98 o 1 2 0 1335.67 1380.44 20.15 o 2 2 0 280.45 313.66 6.26 o 4 2 0 4983.93 4803.26 57.00 o 5 2 0 3547.31 3602.66 40.65 o 6 2 0 822.96 752.77 10.43 o 7 2 0 1750.08 1794.06 22.00 o 8 2 0 919.23 871.92 13.30 o 9 2 0 0.83 4.94 3.79 o 10 2 0 0.03 -2.40 11.33 o 11 2 0 636.92 632.60 11.83 o 12 2 0 820.55 807.04 15.68 o 13 2 0 1165.21 1157.04 20.96 o 14 2 0 210.83 192.19 8.70 o 15 2 0 71.73 55.31 6.86 o 16 2 0 52.00 47.72 7.07 o 17 2 0 30.58 21.41 11.68 o 18 2 0 130.93 113.24 15.11 o 19 2 0 11.90 10.99 9.23 o 1 3 0 19.55 14.99 3.89 o 2 3 0 107.36 96.53 4.59 o 3 3 0 500.45 514.82 9.57 o 4 3 0 519.86 552.88 11.04 o 5 3 0 212.49 207.88 6.54 o 6 3 0 390.34 401.32 8.58 o 7 3 0 1649.75 1725.05 26.78 o 8 3 0 466.57 473.69 9.68 o 9 3 0 118.69 121.50 14.08 o 10 3 0 160.81 162.76 19.57 o 11 3 0 79.37 62.42 6.18 o 12 3 0 119.73 121.83 8.49 o 13 3 0 5.16 -1.61 6.45 o 14 3 0 57.48 52.79 9.27 o 15 3 0 118.32 120.08 15.11 o 16 3 0 23.92 25.52 17.17 o 17 3 0 47.49 64.36 10.23 o 0 4 0 10.98 4.40 21.63 o 1 4 0 647.59 645.01 14.18 o 2 4 0 201.23 211.87 15.45 o 3 4 0 0.44 3.13 4.29 o 4 4 0 160.71 157.03 7.49 o 5 4 0 333.38 312.56 10.68 o 6 4 0 72.01 82.70 17.51 o 7 4 0 486.60 472.76 13.09 o 8 4 0 184.98 205.96 9.98 o 9 4 0 11.66 16.38 7.55 o 10 4 0 0.39 10.07 10.99 o 11 4 0 0.69 3.88 11.68 o 12 4 0 32.38 28.68 7.90 o 13 4 0 307.80 328.13 20.26 o 14 4 0 1.34 -8.90 8.90 o 15 4 0 215.22 204.12 13.68 o 1 5 0 619.77 632.53 18.09 o 2 5 0 228.22 244.10 11.54 o 3 5 0 140.41 147.72 9.89 o 4 5 0 663.69 719.84 22.35 o 5 5 0 80.33 78.54 12.36 o 6 5 0 436.02 430.33 16.62 o 7 5 0 77.22 82.12 9.89 o 8 5 0 378.90 400.97 32.97 o 9 5 0 48.62 53.26 31.94 o 10 5 0 56.31 68.08 12.04 o 11 5 0 0.31 0.75 12.36 o 12 5 0 1.36 -6.34 19.92 o 0 6 0 157.61 147.60 19.23 o 1 6 0 45.91 29.98 8.21 o 2 6 0 130.65 140.11 14.77 o 3 6 0 158.43 143.18 12.38 o 4 6 0 1.45 8.33 14.77 o 5 6 0 138.56 147.94 12.54 o -20 1 1 108.80 90.00 12.02 o -19 1 1 449.99 477.48 19.63 o -18 1 1 50.01 61.10 10.54 o -17 1 1 54.88 66.27 13.39 o -16 1 1 779.29 764.47 28.50 o -15 1 1 52.03 48.69 5.44 o -14 1 1 150.59 161.85 6.93 o -13 1 1 113.16 112.58 5.28 o -12 1 1 2.84 3.15 4.46 o -11 1 1 174.31 169.99 10.65 o -10 1 1 88.34 89.57 5.49 o -9 1 1 3703.00 3636.60 40.05 o -8 1 1 357.18 311.80 5.83 o -7 1 1 254.19 237.51 7.21 o -6 1 1 8.76 4.35 2.15 o -5 1 1 5424.51 5274.63 64.56 o -4 1 1 866.03 880.60 11.40 o -3 1 1 6820.54 6590.82 69.93 o -2 1 1 14.73 13.50 2.75 o -1 1 1 60.25 60.03 2.40 o 1 1 1 3599.62 3503.55 45.57 o 2 1 1 9812.60 9434.28 99.56 o 3 1 1 538.35 539.19 7.03 o 4 1 1 6305.67 6012.19 65.56 o 5 1 1 33.14 41.00 2.64 o 6 1 1 1200.13 1197.99 15.25 o 7 1 1 1598.67 1700.99 20.11 o 8 1 1 276.11 275.40 5.57 o 9 1 1 156.56 198.19 4.86 o 10 1 1 15.33 17.41 2.64 o 11 1 1 6.09 6.43 2.64 o 12 1 1 1472.63 1495.15 19.63 o 13 1 1 4.58 3.68 7.55 o 14 1 1 66.87 62.88 9.27 o 15 1 1 31.79 25.82 6.87 o 16 1 1 219.49 203.44 9.96 o 17 1 1 27.40 27.15 6.31 o 18 1 1 35.52 38.44 8.58 o 19 1 1 11.45 31.65 16.14 o -19 2 1 1.81 -0.74 9.39 o -18 2 1 7.91 -0.69 7.37 o -17 2 1 0.32 -1.03 7.21 o -16 2 1 8.74 7.97 13.05 o -15 2 1 82.53 95.02 8.00 o -14 2 1 374.97 363.88 11.22 o -13 2 1 203.76 222.66 15.45 o -12 2 1 901.61 897.65 17.13 o -11 2 1 40.12 34.58 6.52 o -10 2 1 1139.47 1196.74 38.80 o -9 2 1 33.39 53.77 9.96 o -8 2 1 2081.10 2142.14 51.51 o -7 2 1 3147.25 3129.59 36.12 o -6 2 1 265.54 232.99 12.36 o -5 2 1 2285.21 2343.85 28.41 o -3 2 1 329.20 336.93 8.58 o -1 2 1 399.58 438.22 7.52 o 0 2 1 1461.55 1386.35 19.89 o 3 2 1 2598.11 2535.98 32.23 o 4 2 1 3699.77 3716.88 42.73 o 6 2 1 48.86 37.30 3.13 o 7 2 1 289.86 261.32 5.57 o 8 2 1 5022.66 5214.08 59.86 o 9 2 1 1476.07 1467.79 32.97 o 10 2 1 10.23 11.04 3.13 o 11 2 1 659.56 650.67 12.87 o 12 2 1 835.39 807.88 14.66 o 13 2 1 290.11 300.35 12.71 o 14 2 1 95.68 82.67 6.26 o 15 2 1 4.72 -2.22 10.65 o 16 2 1 114.73 109.18 21.98 o 17 2 1 9.44 5.37 17.86 o 18 2 1 267.63 268.95 31.94 o -17 3 1 57.09 45.90 9.68 o -16 3 1 505.55 510.38 19.63 o -15 3 1 258.84 270.88 14.68 o -14 3 1 73.32 80.55 8.31 o -13 3 1 75.52 88.26 14.42 o -12 3 1 603.60 673.31 37.77 o -11 3 1 1597.67 1567.65 43.27 o -10 3 1 832.47 811.60 16.22 o -9 3 1 475.04 454.95 19.23 o -8 3 1 653.82 665.98 12.38 o -7 3 1 25.49 30.33 7.21 o -6 3 1 2162.36 2235.69 33.66 o -5 3 1 50.30 40.39 10.65 o -2 3 1 0.36 -1.37 4.81 o -1 3 1 141.79 131.11 12.36 o 0 3 1 19.39 19.87 3.40 o 2 3 1 259.11 276.62 11.33 o 4 3 1 3144.64 3200.14 42.39 o 5 3 1 715.19 690.01 11.88 o 6 3 1 37.80 41.86 4.46 o 7 3 1 281.72 294.06 7.59 o 8 3 1 5.60 1.32 3.13 o 9 3 1 240.47 244.58 8.41 o 10 3 1 156.35 144.19 17.17 o 11 3 1 501.31 513.23 17.86 o 12 3 1 933.79 960.66 47.39 o 13 3 1 44.05 26.82 6.54 o 14 3 1 30.85 48.67 8.49 o 15 3 1 60.86 53.17 7.91 o 16 3 1 28.25 27.47 8.97 o 17 3 1 178.08 201.67 36.74 o -15 4 1 225.56 216.31 15.03 o -14 4 1 140.51 126.95 10.89 o -13 4 1 808.99 908.15 26.87 o -12 4 1 49.04 40.11 7.59 o -11 4 1 25.54 40.79 8.09 o -10 4 1 90.76 86.01 9.07 o -9 4 1 71.64 69.23 7.24 o -8 4 1 24.81 23.93 6.62 o -7 4 1 331.68 340.97 11.18 o -6 4 1 306.31 281.22 30.91 o -5 4 1 83.61 88.30 6.54 o -4 4 1 1440.09 1363.66 26.10 o -3 4 1 562.30 571.13 29.88 o -2 4 1 226.19 210.11 8.00 o -1 4 1 678.64 669.31 14.81 o 0 4 1 1262.01 1243.28 26.66 o 1 4 1 920.47 932.42 27.13 o 2 4 1 0.25 2.21 5.57 o 3 4 1 0.05 4.12 4.94 o 4 4 1 35.86 25.28 5.28 o 5 4 1 1039.39 1041.69 22.00 o 6 4 1 323.37 325.39 15.80 o 7 4 1 10.34 7.42 5.08 o 8 4 1 152.24 135.06 12.02 o 9 4 1 383.32 378.40 13.05 o 10 4 1 45.21 43.12 8.93 o 11 4 1 261.13 289.04 15.54 o 12 4 1 82.59 79.66 10.43 o 13 4 1 6.77 -3.28 8.41 o 14 4 1 166.55 149.90 12.87 o 15 4 1 10.47 -0.85 21.63 o -12 5 1 73.09 64.61 11.04 o -11 5 1 4.92 9.81 13.05 o -10 5 1 3.86 25.96 9.95 o -9 5 1 128.33 148.87 11.88 o -8 5 1 31.26 18.01 8.58 o -7 5 1 43.35 50.85 9.27 o -6 5 1 21.10 10.95 7.74 o -5 5 1 20.25 12.30 8.09 o -4 5 1 73.24 80.50 9.76 o -3 5 1 7.92 11.20 7.74 o -2 5 1 137.09 145.00 8.89 o -1 5 1 296.60 302.38 18.89 o 0 5 1 8.29 15.51 7.24 o 1 5 1 397.02 421.99 13.59 o 2 5 1 26.87 31.98 7.74 o 3 5 1 140.32 147.93 10.54 o 4 5 1 323.10 317.16 12.70 o 5 5 1 7.79 4.49 7.37 o 6 5 1 9.82 19.27 12.02 o 7 5 1 1.06 -1.16 7.37 o 8 5 1 5.90 19.92 21.63 o 9 5 1 30.83 21.47 9.24 o 10 5 1 81.95 76.84 9.62 o 11 5 1 57.23 55.67 12.36 o -5 6 1 67.43 80.66 12.83 o -4 6 1 97.96 83.85 11.18 o -3 6 1 2.39 1.77 11.68 o -2 6 1 0.01 -8.21 8.21 o -1 6 1 28.84 24.17 8.21 o 0 6 1 35.24 35.29 8.31 o 1 6 1 456.74 432.77 16.52 o 2 6 1 43.21 36.24 15.11 o 3 6 1 0.76 -2.90 8.24 o 4 6 1 32.83 27.82 24.72 o 5 6 1 123.86 125.64 30.91 o -20 0 2 230.25 185.43 18.54 o -19 0 2 46.25 39.83 13.74 o -18 0 2 340.97 359.19 24.04 o -17 0 2 1805.96 2077.55 72.80 o -16 0 2 543.37 569.35 28.85 o -15 0 2 1257.66 1307.65 48.76 o -14 0 2 360.10 367.43 19.23 o -13 0 2 2.83 8.24 5.49 o -12 0 2 37.43 36.40 5.49 o -11 0 2 110.12 97.52 6.18 o -10 0 2 585.85 578.28 13.74 o -9 0 2 521.10 540.51 13.05 o -8 0 2 2983.24 2850.88 48.76 o -7 0 2 1585.95 1492.40 26.78 o -6 0 2 44.58 16.48 3.43 o -5 0 2 5535.70 5193.53 82.42 o -4 0 2 25.29 25.41 2.75 o 4 0 2 1334.64 1246.53 24.04 o 5 0 2 7572.91 6934.55 97.52 o 6 0 2 7251.75 6985.37 102.33 o 7 0 2 2277.31 2506.79 41.89 o 8 0 2 490.97 559.74 12.36 o 9 0 2 23.84 24.72 4.12 o 10 0 2 186.50 179.25 6.87 o 11 0 2 1606.91 1591.99 32.28 o 12 0 2 997.23 988.30 21.29 o 13 0 2 312.07 342.71 13.74 o 14 0 2 1103.89 1150.38 30.91 o 15 0 2 79.29 80.35 10.30 o 16 0 2 1767.22 1832.36 63.18 o 17 0 2 515.72 529.52 30.22 o 18 0 2 125.00 123.62 13.05 o 19 0 2 75.70 85.85 15.11 o -20 1 2 11.39 19.47 11.04 o -19 1 2 300.44 326.91 17.82 o -18 1 2 109.56 126.20 12.02 o -17 1 2 17.87 4.43 7.91 o -16 1 2 881.95 899.34 25.33 o -15 1 2 1116.82 1114.58 22.69 o -14 1 2 37.47 40.64 7.55 o -13 1 2 19.06 14.19 3.43 o -12 1 2 75.37 55.42 3.43 o -11 1 2 0.97 2.12 2.75 o -10 1 2 43.78 43.86 3.13 o -9 1 2 660.29 645.39 10.55 o -8 1 2 219.45 202.33 5.34 o -7 1 2 3017.39 3106.69 50.14 o -6 1 2 3010.72 2912.12 34.97 o -5 1 2 1784.07 1721.00 28.16 o -4 1 2 1755.35 1705.22 41.89 o -3 1 2 5173.85 4972.77 55.34 o -2 1 2 2789.61 2755.58 31.32 o -1 1 2 10812.30 10214.69 119.22 o 1 1 2 35.56 31.97 1.77 o 2 1 2 817.29 767.45 9.19 o 3 1 2 950.22 895.64 11.62 o 6 1 2 199.36 183.72 4.11 o 7 1 2 183.43 154.89 3.89 o 9 1 2 54.12 42.34 3.13 o 10 1 2 505.94 511.36 8.74 o 11 1 2 81.99 75.55 3.79 o 12 1 2 1380.21 1355.43 18.89 o 13 1 2 13.82 6.80 11.68 o 14 1 2 445.61 448.60 11.66 o 15 1 2 1165.39 1174.07 23.31 o 16 1 2 224.90 231.93 9.95 o 17 1 2 206.22 201.22 17.17 o 18 1 2 104.63 123.44 10.99 o 19 1 2 12.31 1.61 7.03 o -19 2 2 40.03 31.29 10.92 o -18 2 2 48.64 60.45 10.92 o -17 2 2 140.19 104.04 15.45 o -16 2 2 342.04 311.64 10.16 o -15 2 2 229.39 221.86 10.40 o -14 2 2 1152.44 1162.01 24.77 o -13 2 2 131.76 110.76 16.14 o -12 2 2 81.37 84.86 6.06 o -11 2 2 36.47 37.71 5.08 o -10 2 2 261.74 262.36 6.80 o -9 2 2 636.36 664.19 11.40 o -8 2 2 4.95 0.69 3.43 o -7 2 2 1407.52 1447.28 18.58 o -6 2 2 3.50 4.46 2.43 o -5 2 2 1014.26 1002.58 15.78 o -4 2 2 2213.19 2346.04 46.02 o -3 2 2 20.32 18.94 2.43 o -2 2 2 574.45 606.88 10.43 o -1 2 2 17.11 12.93 2.29 o 0 2 2 2930.19 3067.91 39.30 o 1 2 2 1113.36 1104.69 16.98 o 2 2 2 32.86 44.73 4.46 o 4 2 2 497.54 473.98 16.48 o 5 2 2 595.88 653.29 9.68 o 6 2 2 4.15 -0.81 2.64 o 7 2 2 261.02 238.16 5.57 o 8 2 2 3.42 5.74 2.64 o 9 2 2 17.00 21.00 3.40 o 10 2 2 5.93 7.90 3.40 o 11 2 2 42.49 37.02 4.11 o 12 2 2 363.82 380.21 9.57 o 13 2 2 1205.75 1206.74 20.92 o 14 2 2 65.58 62.90 6.34 o 15 2 2 158.41 165.60 17.17 o 16 2 2 110.55 101.66 9.62 o 17 2 2 7.87 4.19 6.93 o 18 2 2 42.90 20.77 10.99 o -18 3 2 3.87 2.93 8.89 o -17 3 2 17.35 9.27 12.71 o -16 3 2 0.00 1.52 10.06 o -15 3 2 38.09 39.59 13.74 o -14 3 2 3.15 1.28 9.62 o -13 3 2 301.97 308.81 12.70 o -12 3 2 527.72 536.76 28.85 o -11 3 2 598.20 627.02 31.59 o -10 3 2 1241.00 1219.90 23.03 o -9 3 2 290.90 297.87 8.49 o -8 3 2 39.55 43.71 7.90 o -7 3 2 15.15 19.08 6.52 o -6 3 2 0.08 -0.69 4.12 o -5 3 2 105.50 94.79 5.08 o -4 3 2 0.12 -0.96 3.62 o -3 3 2 44.99 33.59 3.79 o -2 3 2 2023.51 2043.89 28.05 o -1 3 2 948.92 952.28 14.96 o 0 3 2 609.29 597.02 12.71 o 2 3 2 400.63 412.08 9.07 o 3 3 2 1894.96 1986.51 27.84 o 4 3 2 541.78 513.49 9.57 o 5 3 2 828.77 912.02 15.80 o 6 3 2 338.00 353.16 8.24 o 7 3 2 88.38 72.27 7.90 o 8 3 2 12.52 13.74 4.06 o 9 3 2 8.56 13.24 6.52 o 10 3 2 111.43 115.18 6.44 o 11 3 2 1207.13 1215.64 23.10 o 12 3 2 105.63 108.81 7.59 o 13 3 2 131.77 122.65 17.17 o 14 3 2 23.91 27.00 7.72 o 15 3 2 43.74 48.19 9.88 o 16 3 2 17.79 25.15 9.39 o 17 3 2 11.80 11.38 14.77 o -15 4 2 673.50 781.62 30.60 o -14 4 2 81.79 69.99 11.54 o -13 4 2 286.12 253.28 12.70 o -12 4 2 474.53 504.28 17.79 o -11 4 2 132.74 162.08 11.54 o -10 4 2 18.78 7.55 7.69 o -9 4 2 219.64 204.35 16.14 o -8 4 2 0.23 -6.54 6.54 o -7 4 2 154.58 143.68 9.07 o -6 4 2 407.73 385.98 12.87 o -5 4 2 95.21 121.84 19.92 o -4 4 2 277.01 279.57 33.65 o -3 4 2 630.65 623.93 22.32 o -2 4 2 452.55 468.37 12.38 o -1 4 2 43.58 54.26 6.23 o 0 4 2 1214.67 1294.61 24.05 o 1 4 2 341.74 331.34 10.85 o 2 4 2 4.24 3.75 5.08 o 3 4 2 6.78 3.47 4.59 o 4 4 2 47.10 54.16 5.30 o 5 4 2 160.75 164.87 7.74 o 6 4 2 1.00 5.78 3.94 o 7 4 2 105.91 98.72 7.09 o 8 4 2 388.19 400.61 12.32 o 9 4 2 375.09 397.39 12.32 o 10 4 2 114.27 102.56 7.59 o 11 4 2 58.31 63.91 8.38 o 12 4 2 125.27 139.75 13.57 o 13 4 2 26.90 28.24 10.23 o 14 4 2 28.01 20.60 8.21 o -12 5 2 49.33 39.64 11.04 o -11 5 2 280.11 306.43 19.57 o -10 5 2 57.92 46.03 8.41 o -9 5 2 86.41 108.58 11.14 o -8 5 2 747.18 742.61 23.69 o -7 5 2 752.68 746.32 29.19 o -6 5 2 326.35 352.26 22.32 o -5 5 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