#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220160.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_2220160_Fobs loop_ _publ_author_name 'Kerscher, Tobias' 'Zeller, Patrick' 'Mayer, Peter' 'Kl\"ufers, Peter' _publ_section_title ; Poly[[\m-1,4-anhydroerythritolato-di-\m-aqua-sodium(I)] monohydrate] ; _journal_coeditor_code FI2067 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1637 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.678 _cell_angle_gamma 90.000 _cell_length_a 23.1550 _cell_length_b 6.0900 _cell_length_c 14.5430 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.7945 _[local]_cod_data_source_file fi2067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo084 New: C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 195.07 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 5208.63 5455.58 171.33 o 6 0 0 10816.61 10153.91 99.96 o 8 0 0 2.10 -5.00 9.35 o 10 0 0 28365.57 27827.20 216.41 o 12 0 0 11677.67 12303.70 160.11 o 14 0 0 276.07 259.09 24.59 o 16 0 0 1416.03 1524.84 71.19 o 18 0 0 28.28 28.68 55.64 o 20 0 0 492.24 508.11 54.99 o 22 0 0 641.49 655.50 78.35 o 3 1 0 2492.92 2639.13 24.21 o 5 1 0 49.33 54.68 3.45 o 7 1 0 216.99 220.05 5.18 o 9 1 0 47.64 50.67 5.93 o 11 1 0 9.60 13.03 5.34 o 13 1 0 389.75 372.88 9.33 o 15 1 0 133.96 140.26 31.19 o 17 1 0 267.04 268.48 27.62 o 19 1 0 94.71 112.18 36.13 o 21 1 0 0.43 -17.88 28.64 o 0 2 0 4457.32 4910.13 196.50 o 2 2 0 3292.69 3327.37 26.90 o 4 2 0 2677.22 2849.45 41.54 o 6 2 0 9042.54 9041.80 64.07 o 8 2 0 204.77 181.82 10.71 o 10 2 0 853.51 910.22 16.86 o 12 2 0 128.94 114.93 15.94 o 14 2 0 178.23 169.48 17.67 o 16 2 0 1488.17 1502.68 104.00 o 18 2 0 11.29 -8.60 33.56 o 20 2 0 14.37 10.35 51.87 o 22 2 0 280.60 260.07 55.84 o 1 3 0 1821.10 1877.67 34.52 o 3 3 0 1191.01 1322.81 12.35 o 5 3 0 306.53 298.28 8.27 o 7 3 0 770.21 721.95 24.71 o 9 3 0 792.50 809.82 17.50 o 11 3 0 104.88 100.66 13.92 o 13 3 0 813.56 817.20 36.49 o 15 3 0 245.29 222.96 28.20 o 17 3 0 23.99 39.36 45.28 o 19 3 0 343.24 343.43 52.67 o 21 3 0 64.25 40.33 41.86 o 0 4 0 459.78 495.70 40.45 o 2 4 0 1531.00 1629.08 20.43 o 4 4 0 1.18 1.05 2.44 o 6 4 0 959.03 1015.33 17.74 o 8 4 0 179.19 173.22 11.84 o 10 4 0 194.22 188.94 15.31 o 12 4 0 796.79 733.96 20.55 o 14 4 0 266.38 267.69 27.12 o 16 4 0 597.96 642.65 47.90 o 18 4 0 192.84 211.54 46.96 o 1 5 0 1153.30 1059.76 41.07 o 3 5 0 203.69 162.36 28.89 o 5 5 0 13.19 13.84 29.36 o 7 5 0 49.69 50.96 27.77 o 9 5 0 21.18 18.91 30.52 o 11 5 0 284.48 247.65 30.18 o 13 5 0 0.01 11.32 47.71 o 15 5 0 11.18 13.08 55.27 o 17 5 0 441.38 433.32 102.32 o 0 6 0 1314.13 1246.77 72.01 o 2 6 0 94.00 71.22 40.35 o 4 6 0 1902.89 1889.90 59.73 o 6 6 0 937.87 1026.20 45.93 o 8 6 0 521.33 542.73 62.82 o 10 6 0 0.31 -7.42 28.48 o 12 6 0 20.22 10.67 60.23 o 14 6 0 25.91 -1.88 29.12 o 1 7 0 22.91 17.80 54.37 o 3 7 0 38.22 30.31 52.60 o 5 7 0 14.53 0.65 8.97 o 7 7 0 3.15 20.90 57.73 o 9 7 0 3.16 -11.45 50.97 o -23 1 1 166.92 128.15 70.92 o -21 1 1 678.47 641.59 49.73 o -19 1 1 991.26 939.14 37.62 o -17 1 1 1132.76 1141.90 50.84 o -15 1 1 86.39 100.48 17.08 o -13 1 1 2622.91 2660.64 22.91 o -11 1 1 729.54 708.12 13.65 o -9 1 1 5850.16 6126.31 40.81 o -7 1 1 6583.23 6020.19 44.58 o -5 1 1 4217.10 4043.63 75.91 o -3 1 1 16.96 12.47 2.54 o 1 1 1 259.22 270.07 3.53 o 3 1 1 12.92 3.04 2.83 o 5 1 1 2833.26 2882.90 25.95 o 7 1 1 104.10 95.85 5.19 o 9 1 1 2978.35 3029.75 44.43 o 11 1 1 18.95 14.63 7.04 o 13 1 1 3545.44 3611.05 43.72 o 15 1 1 0.91 -0.21 16.47 o 17 1 1 3.37 12.96 37.00 o 19 1 1 0.41 16.59 50.20 o 21 1 1 71.25 97.15 47.28 o -22 2 1 627.74 640.07 53.54 o -20 2 1 122.96 93.20 40.13 o -18 2 1 491.63 489.28 36.78 o -16 2 1 375.56 415.34 48.90 o -14 2 1 98.62 89.45 18.34 o -12 2 1 1764.64 1767.17 74.88 o -10 2 1 1382.82 1415.14 18.76 o -8 2 1 402.18 403.69 10.23 o -6 2 1 10333.86 9918.25 139.09 o -4 2 1 1541.89 1401.42 21.93 o -2 2 1 4843.79 4724.72 104.24 o 0 2 1 676.79 773.61 18.07 o 2 2 1 1431.05 1358.83 13.93 o 4 2 1 10193.48 10040.44 40.33 o 6 2 1 5003.03 5137.19 34.09 o 8 2 1 301.94 269.74 12.03 o 10 2 1 1823.92 1849.18 29.28 o 12 2 1 452.39 444.65 30.66 o 14 2 1 1783.66 1965.26 39.88 o 16 2 1 1507.52 1567.15 54.41 o 18 2 1 107.30 105.93 41.67 o 20 2 1 23.33 8.31 60.31 o -21 3 1 120.03 107.49 57.86 o -19 3 1 2.41 -9.99 26.24 o -17 3 1 40.54 37.68 30.39 o -15 3 1 26.27 17.97 26.26 o -13 3 1 564.56 530.14 15.96 o -11 3 1 737.33 701.72 18.63 o -9 3 1 582.22 578.24 14.87 o -7 3 1 42.87 23.32 11.03 o -5 3 1 1103.49 993.46 20.21 o -3 3 1 573.53 714.60 17.17 o -1 3 1 1740.56 2076.34 40.10 o 1 3 1 3157.38 3159.70 28.34 o 3 3 1 711.32 829.34 14.42 o 5 3 1 485.95 528.69 10.27 o 7 3 1 312.81 347.86 8.90 o 9 3 1 7.83 -0.04 10.61 o 11 3 1 121.17 121.04 16.80 o 13 3 1 3.05 -7.26 11.53 o 15 3 1 26.97 2.78 19.07 o 17 3 1 11.01 10.22 35.46 o 19 3 1 7.43 -2.83 48.04 o -20 4 1 116.04 81.06 50.57 o -18 4 1 62.21 56.78 56.54 o -16 4 1 553.78 561.36 26.30 o -14 4 1 1593.75 1624.97 54.70 o -12 4 1 534.75 528.92 17.87 o -10 4 1 1106.54 1188.30 32.69 o -8 4 1 1017.10 948.24 23.12 o -6 4 1 1067.33 1052.06 16.23 o -4 4 1 2603.16 2609.78 53.96 o -2 4 1 4160.26 3969.06 59.59 o 0 4 1 18037.74 17133.44 80.93 o 2 4 1 2924.01 3005.00 30.07 o 4 4 1 41.48 37.75 10.35 o 6 4 1 1364.33 1376.06 20.23 o 8 4 1 1469.60 1548.82 22.82 o 10 4 1 7759.19 8238.01 184.30 o 12 4 1 4497.74 4980.11 76.51 o 14 4 1 103.66 68.11 34.53 o 16 4 1 43.76 64.42 53.38 o 18 4 1 256.24 281.77 67.78 o -17 5 1 57.71 27.27 99.95 o -15 5 1 60.96 63.06 50.49 o -13 5 1 569.63 643.13 42.99 o -11 5 1 326.80 311.27 28.55 o -9 5 1 586.00 655.31 44.97 o -7 5 1 49.96 34.52 24.81 o -5 5 1 64.39 55.76 26.75 o -3 5 1 193.73 177.47 21.87 o -1 5 1 469.79 424.81 29.94 o 1 5 1 73.84 65.19 31.52 o 3 5 1 24.88 21.28 30.84 o 5 5 1 1.71 5.07 12.75 o 7 5 1 574.03 547.46 27.19 o 9 5 1 82.86 62.21 24.96 o 11 5 1 21.03 12.81 29.63 o 13 5 1 6.97 -0.32 18.05 o 15 5 1 8.91 24.63 61.40 o -14 6 1 18.19 24.61 61.96 o -12 6 1 411.33 396.26 55.43 o -10 6 1 10.22 6.57 46.20 o -8 6 1 3.78 11.38 42.01 o -6 6 1 654.48 662.36 39.66 o -4 6 1 1.07 -1.12 18.07 o -2 6 1 65.18 33.48 36.88 o 0 6 1 21.15 18.03 38.10 o 2 6 1 127.44 128.06 40.22 o 4 6 1 233.35 163.84 31.95 o 6 6 1 91.72 97.53 43.85 o 8 6 1 0.24 2.32 44.19 o 10 6 1 7.42 5.81 15.31 o 12 6 1 61.48 47.46 64.22 o -9 7 1 139.20 134.58 63.03 o -7 7 1 217.39 172.64 58.92 o -5 7 1 17.61 10.05 56.94 o -3 7 1 43.92 74.42 58.72 o -1 7 1 9.06 -5.16 54.72 o 1 7 1 73.63 74.89 39.83 o 3 7 1 105.93 136.76 55.96 o 5 7 1 22.95 25.88 65.08 o 7 7 1 1.07 -1.61 58.88 o -24 0 2 60.02 82.37 97.73 o -22 0 2 20.68 10.24 64.78 o -20 0 2 54.68 38.73 65.22 o -18 0 2 525.05 539.07 50.02 o -16 0 2 417.39 384.71 62.12 o -14 0 2 3947.99 4038.70 106.58 o -12 0 2 161.60 127.35 13.81 o -10 0 2 600.15 771.43 21.38 o -8 0 2 4626.13 4434.04 119.16 o -6 0 2 4181.32 4704.95 38.29 o 2 0 2 11223.91 11667.71 99.63 o 4 0 2 1138.93 1052.57 16.59 o 6 0 2 3809.63 3726.30 47.49 o 8 0 2 10619.00 10640.09 112.94 o 10 0 2 7560.63 7508.53 100.76 o 12 0 2 3852.16 3602.64 50.66 o 14 0 2 418.35 393.17 40.21 o 16 0 2 306.15 294.15 61.84 o 18 0 2 1930.40 2176.18 100.16 o 20 0 2 294.95 291.48 95.56 o -23 1 2 88.71 69.79 59.37 o -21 1 2 487.01 443.53 49.18 o -19 1 2 0.28 -16.36 22.65 o -17 1 2 49.09 2.92 11.61 o -15 1 2 602.02 594.08 15.01 o -13 1 2 3165.71 3406.53 48.57 o -11 1 2 5.54 9.13 4.79 o -9 1 2 9564.00 9685.55 215.02 o -7 1 2 143.78 160.51 6.41 o -5 1 2 6616.51 6286.69 105.27 o -3 1 2 7322.09 7122.66 132.38 o -1 1 2 5222.72 5552.46 59.29 o 1 1 2 38053.42 38599.29 856.94 o 3 1 2 34.14 43.30 4.27 o 5 1 2 0.17 -0.10 3.77 o 7 1 2 3529.11 3803.28 31.31 o 9 1 2 79.85 80.64 7.11 o 11 1 2 150.40 131.98 17.26 o 13 1 2 24.26 21.66 26.15 o 15 1 2 119.70 110.68 41.04 o 17 1 2 455.59 456.41 45.14 o 19 1 2 23.95 28.28 55.03 o -24 2 2 30.03 5.32 31.89 o -22 2 2 195.62 198.86 58.39 o -20 2 2 790.22 747.68 57.57 o -18 2 2 397.68 360.64 28.40 o -16 2 2 227.00 221.48 19.73 o -14 2 2 72.73 57.25 15.89 o -12 2 2 5512.97 5387.81 70.50 o -10 2 2 4026.27 4149.17 73.66 o -8 2 2 207.44 216.35 9.19 o -6 2 2 9040.95 8171.65 166.28 o -4 2 2 668.44 636.30 21.29 o -2 2 2 568.13 549.40 8.79 o 0 2 2 15718.78 16491.73 296.35 o 2 2 2 932.95 810.60 10.59 o 4 2 2 708.68 628.27 10.41 o 6 2 2 1338.64 1334.52 19.40 o 8 2 2 367.87 370.92 11.93 o 10 2 2 368.36 363.60 12.93 o 12 2 2 78.52 91.48 18.71 o 14 2 2 7.82 3.15 18.49 o 16 2 2 755.40 857.85 45.09 o 18 2 2 37.94 81.41 60.51 o 20 2 2 264.44 255.72 69.54 o -23 3 2 30.08 37.63 72.82 o -21 3 2 8.12 6.32 17.87 o -19 3 2 1191.12 1195.44 43.65 o -17 3 2 859.90 874.25 46.99 o -15 3 2 1785.50 1800.37 53.85 o -13 3 2 882.55 909.35 29.32 o -11 3 2 934.47 996.26 24.83 o -9 3 2 6437.68 6394.55 153.09 o -7 3 2 4257.98 4104.25 37.64 o -5 3 2 267.41 290.96 9.70 o -3 3 2 631.98 603.41 24.42 o -1 3 2 135.93 160.82 10.70 o 1 3 2 1865.82 1811.81 21.01 o 3 3 2 9838.27 10446.01 59.39 o 5 3 2 373.38 349.97 9.02 o 7 3 2 507.27 527.91 13.50 o 9 3 2 239.71 229.62 13.57 o 11 3 2 0.01 0.42 19.81 o 13 3 2 5.93 10.77 28.17 o 15 3 2 97.59 73.19 33.86 o 17 3 2 11.55 -9.12 33.26 o 19 3 2 207.22 224.52 64.22 o -20 4 2 0.15 -1.70 49.56 o -18 4 2 1.05 -5.66 24.18 o -16 4 2 649.72 576.63 27.59 o -14 4 2 3.53 -4.39 16.55 o -12 4 2 35.89 31.89 17.78 o -10 4 2 182.94 170.44 14.72 o -8 4 2 19.77 17.33 18.26 o -6 4 2 101.44 115.77 8.88 o -4 4 2 0.16 -2.68 5.08 o -2 4 2 1413.71 1451.07 39.56 o 0 4 2 106.78 93.89 11.12 o 2 4 2 1702.06 1877.28 25.67 o 4 4 2 208.16 214.67 8.57 o 6 4 2 51.48 57.00 11.34 o 8 4 2 141.78 115.22 15.68 o 10 4 2 370.31 414.92 18.46 o 12 4 2 308.09 269.88 30.93 o 14 4 2 9.22 12.62 47.28 o 16 4 2 0.34 2.36 45.09 o -19 5 2 231.11 235.25 64.16 o -17 5 2 5.00 -2.31 25.90 o -15 5 2 147.96 141.02 51.00 o -13 5 2 555.21 521.75 31.85 o -11 5 2 47.64 42.96 28.98 o -9 5 2 3238.91 3305.54 68.31 o -7 5 2 189.31 182.26 32.91 o -5 5 2 225.74 175.96 32.21 o -3 5 2 808.66 742.81 36.40 o -1 5 2 22.25 9.46 41.02 o 1 5 2 5082.14 5170.30 78.89 o 3 5 2 14.13 1.88 21.13 o 5 5 2 0.39 0.11 8.45 o 7 5 2 65.39 55.14 23.80 o 9 5 2 77.43 71.60 28.10 o 11 5 2 268.75 270.61 36.27 o 13 5 2 42.72 45.69 39.34 o 15 5 2 5.24 -1.44 65.49 o -16 6 2 90.21 114.63 54.04 o -14 6 2 51.93 63.26 59.02 o -12 6 2 695.54 663.06 43.11 o -10 6 2 677.22 724.71 38.88 o -8 6 2 525.92 562.98 39.09 o -6 6 2 358.33 307.01 36.96 o -4 6 2 0.13 -10.23 21.14 o -2 6 2 354.83 312.49 38.25 o 0 6 2 1355.01 1362.33 40.47 o 2 6 2 515.57 571.31 33.37 o 4 6 2 504.94 600.67 43.98 o 6 6 2 304.59 274.31 46.41 o 8 6 2 1.88 15.88 43.22 o 10 6 2 31.28 41.20 74.66 o 12 6 2 169.70 144.76 86.94 o -11 7 2 4.83 3.57 46.49 o -9 7 2 63.54 68.70 50.79 o -7 7 2 7.37 12.97 55.65 o -5 7 2 1.29 -13.47 45.22 o -3 7 2 81.41 72.85 44.46 o -1 7 2 196.00 192.78 41.79 o 1 7 2 106.74 84.58 47.90 o 3 7 2 24.96 21.14 60.75 o 5 7 2 15.40 29.31 67.27 o 7 7 2 1.43 3.39 14.31 o -25 1 3 12.88 23.28 64.31 o -23 1 3 22.07 6.04 20.24 o -21 1 3 222.53 196.09 39.16 o -19 1 3 446.20 458.58 28.89 o -17 1 3 8.68 0.60 17.20 o -15 1 3 1027.73 1104.19 20.16 o -13 1 3 2.13 0.60 5.74 o -11 1 3 5.79 20.09 5.19 o -9 1 3 7989.20 8068.67 202.27 o -7 1 3 4058.14 4212.38 117.73 o -5 1 3 3879.42 3859.91 63.46 o -3 1 3 3670.93 4099.83 53.19 o -1 1 3 25.62 54.85 3.82 o 1 1 3 31579.78 30223.96 1045.66 o 3 1 3 12657.21 13242.38 68.36 o 5 1 3 1254.58 1164.93 24.19 o 7 1 3 154.42 140.82 8.67 o 9 1 3 636.97 651.53 17.68 o 11 1 3 841.10 837.72 23.28 o 13 1 3 2574.59 2478.33 63.71 o 15 1 3 0.77 -17.36 48.31 o 17 1 3 48.89 27.33 55.62 o 19 1 3 0.90 28.30 69.54 o -24 2 3 63.34 69.28 58.32 o -22 2 3 2.41 -12.27 33.74 o -20 2 3 829.83 814.35 36.91 o -18 2 3 1240.90 1278.65 54.59 o -16 2 3 824.43 841.10 21.53 o -14 2 3 1400.33 1514.33 23.42 o -12 2 3 2401.90 2459.01 51.46 o -10 2 3 4435.08 4340.78 108.13 o -8 2 3 4204.25 4168.23 36.40 o -6 2 3 6845.84 6385.16 120.67 o -4 2 3 827.11 681.95 12.50 o -2 2 3 3277.77 3423.10 64.30 o 0 2 3 21215.24 21571.97 267.03 o 2 2 3 3342.74 3499.16 24.92 o 4 2 3 709.40 660.14 12.67 o 6 2 3 891.77 900.70 17.35 o 8 2 3 87.26 72.97 11.99 o 10 2 3 1704.93 1759.43 25.60 o 12 2 3 2122.92 2237.01 38.27 o 14 2 3 30.14 30.74 39.05 o 16 2 3 68.15 68.94 55.43 o 18 2 3 13.38 29.92 59.03 o -23 3 3 20.86 13.04 66.25 o -21 3 3 15.70 8.64 31.62 o -19 3 3 10.20 11.66 31.94 o -17 3 3 23.37 32.57 21.90 o -15 3 3 81.17 72.13 15.03 o -13 3 3 6.11 -0.11 6.61 o -11 3 3 168.10 168.84 11.84 o -9 3 3 1406.59 1433.25 34.60 o -7 3 3 53.12 46.54 9.11 o -5 3 3 198.31 207.60 6.00 o -3 3 3 400.62 381.36 8.87 o -1 3 3 388.36 469.83 13.15 o 1 3 3 4520.38 4886.70 44.32 o 3 3 3 978.95 974.99 13.97 o 5 3 3 81.45 71.20 9.20 o 7 3 3 558.39 592.17 15.00 o 9 3 3 14.37 10.00 16.99 o 11 3 3 563.72 555.70 22.88 o 13 3 3 630.96 611.53 42.96 o 15 3 3 16.20 3.70 45.80 o 17 3 3 118.30 96.55 49.12 o -22 4 3 491.75 580.66 58.07 o -20 4 3 57.11 30.42 40.60 o -18 4 3 91.19 68.03 33.75 o -16 4 3 78.20 69.69 24.55 o -14 4 3 1.64 1.35 3.84 o -12 4 3 2368.74 2342.92 41.84 o -10 4 3 12.02 17.39 17.91 o -8 4 3 84.10 57.41 14.49 o -6 4 3 2260.99 2233.18 44.73 o -4 4 3 1434.11 1507.67 29.62 o -2 4 3 934.59 961.72 24.84 o 0 4 3 110.88 133.30 11.69 o 2 4 3 125.48 112.09 11.97 o 4 4 3 2739.57 2970.87 30.30 o 6 4 3 1223.86 1256.33 20.97 o 8 4 3 1072.20 1115.45 19.42 o 10 4 3 188.98 193.42 26.31 o 12 4 3 9.61 -7.21 14.52 o 14 4 3 283.18 289.12 55.40 o 16 4 3 260.73 303.67 63.50 o 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