#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228504.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228504_Fobs loop_ _publ_author_name 'Gharagozlou, Mehrnaz' 'Langer, Vratislav' 'Nemati, Andya' _publ_section_title ; Hexaaquazinc(II) bis[tris(3-carboxypyridine-2-carboxylato)zincate(II)] ; _journal_coeditor_code OM2373 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1606 _journal_page_last m1607 _journal_volume 66 _journal_year 2010 _space_group_IT_number 147 _symmetry_space_group_name_Hall '-P 3' _symmetry_space_group_name_H-M 'P -3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.4701 _cell_length_b 14.4701 _cell_length_c 6.2837 _exptl_crystal_F_000 660.00 _reflns_d_resolution_high 0.8375 _[local]_cod_data_source_file om2373Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m in P-3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -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 2 0 4547.54 4574.66 156.56 o 0 2 0 408.82 409.51 16.66 o -2 3 0 381.18 431.97 20.26 o -1 3 0 3748.72 3433.86 100.84 o 0 3 0 10921.31 11147.33 289.11 o -3 4 0 2789.18 2470.02 75.01 o -2 4 0 196.60 178.72 13.33 o -1 4 0 3702.94 3707.54 109.11 o 0 4 0 3.33 6.55 10.60 o -4 5 0 1658.17 1571.10 46.84 o -3 5 0 15.89 9.86 14.13 o -2 5 0 160.16 167.07 14.44 o -1 5 0 350.61 228.22 19.06 o 0 5 0 549.83 562.37 23.88 o -5 6 0 3348.03 3620.93 97.41 o -4 6 0 318.29 347.50 22.21 o -3 6 0 3842.63 3952.90 121.55 o -2 6 0 202.83 279.92 19.59 o -1 6 0 140.24 138.69 16.88 o 0 6 0 7936.67 8707.79 223.81 o -6 7 0 389.29 411.29 24.54 o -5 7 0 2997.94 3075.51 91.93 o -4 7 0 910.73 1172.15 48.28 o -3 7 0 86.57 78.22 18.14 o -2 7 0 2424.44 2285.65 70.77 o -1 7 0 479.82 501.07 26.31 o 0 7 0 26.85 39.01 19.97 o -7 8 0 2405.28 2513.15 74.68 o -6 8 0 374.85 394.97 29.03 o -5 8 0 980.51 1131.89 46.12 o -4 8 0 5735.93 6280.89 175.86 o -3 8 0 11.12 27.66 21.31 o -2 8 0 596.30 806.16 39.35 o -1 8 0 8895.15 9411.59 241.35 o 0 8 0 14.73 71.34 23.88 o -8 9 0 576.05 606.44 39.84 o -7 9 0 777.25 867.58 44.64 o -6 9 0 1681.63 1721.50 63.17 o -5 9 0 162.81 230.85 29.05 o -4 9 0 13.21 38.71 26.22 o -3 9 0 8397.42 9412.90 256.71 o -2 9 0 39.04 41.88 25.87 o -1 9 0 807.93 931.46 42.53 o 0 9 0 1723.16 1753.29 62.83 o -9 10 0 537.14 620.72 39.06 o -8 10 0 6414.94 7368.35 209.68 o -7 10 0 514.38 670.26 41.05 o -6 10 0 230.88 173.50 32.71 o -5 10 0 3152.52 3395.41 104.95 o -4 10 0 890.77 1089.71 50.33 o -3 10 0 430.58 460.40 38.48 o -2 10 0 6041.78 6227.29 171.97 o -1 10 0 49.30 64.95 30.17 o 0 10 0 234.06 263.94 34.21 o -10 11 0 3565.62 3790.47 113.75 o -9 11 0 11.09 36.18 38.39 o -8 11 0 65.43 69.94 35.86 o -7 11 0 1286.87 1353.17 60.22 o -6 11 0 77.41 117.22 32.96 o -5 11 0 230.66 284.93 49.52 o -4 11 0 4201.81 4525.84 141.63 o -3 11 0 2.03 28.78 32.12 o -2 11 0 1315.89 1368.86 61.74 o -1 11 0 1286.49 1382.71 58.61 o 0 11 0 481.53 506.44 43.01 o -11 12 0 411.11 449.38 49.45 o -10 12 0 255.45 277.57 45.25 o -9 12 0 125.40 215.16 41.22 o -8 12 0 37.66 88.16 37.69 o -7 12 0 187.86 275.09 39.59 o -6 12 0 442.84 443.63 40.47 o -5 12 0 6.73 -20.26 35.93 o -4 12 0 73.23 53.03 36.18 o -3 12 0 75.09 58.82 37.71 o -2 12 0 181.28 225.64 41.61 o -1 12 0 90.88 120.25 40.65 o 0 12 0 228.67 204.95 45.95 o -12 13 0 49.89 137.85 53.52 o -11 13 0 1468.41 1666.09 80.54 o -10 13 0 202.33 185.94 46.79 o -9 13 0 24.60 -6.12 40.91 o -8 13 0 2316.17 2401.02 93.11 o -7 13 0 134.23 120.57 42.16 o -6 13 0 53.83 79.05 39.83 o -5 13 0 161.19 103.11 57.25 o -4 13 0 483.28 407.32 46.83 o -3 13 0 589.58 610.55 56.11 o -2 13 0 688.41 725.98 66.98 o -1 13 0 482.45 472.00 56.40 o 0 13 0 14.02 -59.04 60.86 o -13 14 0 1693.01 2047.98 114.01 o -12 14 0 306.56 344.90 62.13 o -11 14 0 22.75 80.74 51.61 o -10 14 0 951.87 802.39 62.75 o -9 14 0 166.70 98.07 48.04 o -8 14 0 274.23 223.40 52.19 o -7 14 0 2315.81 2255.02 141.67 o -6 14 0 358.97 298.23 57.10 o -5 14 0 9.60 4.31 46.96 o -4 14 0 2092.91 2137.34 102.60 o -3 14 0 26.60 97.56 58.02 o -2 14 0 183.61 164.19 59.24 o -1 14 0 931.53 830.37 75.63 o 0 14 0 13.43 65.20 70.50 o -14 15 0 153.87 143.85 87.00 o -13 15 0 170.20 172.90 80.88 o -12 15 0 944.33 833.17 73.90 o -11 15 0 0.35 -32.50 58.58 o -10 15 0 154.06 137.13 53.50 o -9 15 0 668.84 653.06 60.70 o -8 15 0 42.56 20.79 50.10 o -7 15 0 661.14 598.75 59.78 o -6 15 0 1363.29 1211.27 76.82 o -5 15 0 357.86 303.21 99.68 o -4 15 0 6.32 -24.08 61.49 o -3 15 0 530.60 697.76 74.06 o -2 15 0 16.26 -40.48 69.05 o -1 15 0 0.63 -9.17 72.87 o -13 16 0 111.98 85.02 86.38 o -12 16 0 22.21 55.94 66.54 o -11 16 0 628.80 558.93 69.29 o -10 16 0 4.04 2.22 56.70 o -9 16 0 33.18 0.96 61.98 o -8 16 0 906.59 939.94 75.05 o -7 16 0 78.04 76.33 59.15 o -6 16 0 74.48 118.52 64.27 o -5 16 0 1337.66 1269.66 91.92 o -4 16 0 175.15 185.98 70.64 o -3 16 0 60.25 86.38 72.86 o -11 17 0 138.14 62.48 245.67 o -10 17 0 1314.51 1117.35 140.47 o -9 17 0 0.52 -27.05 68.10 o -8 17 0 227.32 152.56 69.74 o -7 17 0 668.56 684.69 78.44 o -1 1 1 186.59 191.24 12.90 o 0 1 1 12516.35 11767.21 330.95 o 1 1 1 4225.43 3603.14 92.28 o -3 2 1 7.79 16.13 8.85 o -2 2 1 2943.59 2277.43 72.19 o -1 2 1 214.85 221.31 11.98 o 0 2 1 335.34 355.82 17.04 o 1 2 1 34706.59 51409.79 1277.03 o 2 2 1 1847.89 1718.83 56.75 o -5 3 1 3939.15 3925.96 103.89 o -4 3 1 331.34 353.39 21.30 o -3 3 1 3168.54 2700.48 81.49 o -2 3 1 162.84 125.62 11.60 o -1 3 1 4213.40 3449.18 102.73 o 0 3 1 8200.63 9237.81 264.15 o 1 3 1 6501.83 7193.48 183.57 o 2 3 1 5258.60 5018.06 131.41 o 3 3 1 1221.95 1368.50 44.51 o -7 4 1 37.69 49.95 19.37 o -6 4 1 1337.19 1140.54 38.80 o -5 4 1 32.19 29.47 13.61 o -4 4 1 95.11 78.09 11.81 o -3 4 1 1747.35 1261.14 39.02 o -2 4 1 8400.91 7924.88 219.39 o -1 4 1 5980.07 5921.05 172.26 o 0 4 1 4703.47 4744.62 140.48 o 1 4 1 1897.10 2152.94 65.66 o 2 4 1 5002.91 5696.74 167.90 o 3 4 1 2103.94 2298.99 72.83 o 4 4 1 348.66 424.31 35.33 o -9 5 1 97.24 138.72 25.58 o -8 5 1 2317.80 2144.84 70.59 o -7 5 1 154.96 231.52 21.14 o -6 5 1 425.59 538.46 37.98 o -5 5 1 2555.95 2319.05 65.14 o -4 5 1 51.15 78.19 14.32 o -3 5 1 1656.66 1538.20 46.50 o -2 5 1 9028.32 8396.61 226.47 o -1 5 1 173.07 153.17 18.57 o 0 5 1 2480.67 2801.13 83.41 o 1 5 1 21955.98 32020.57 854.38 o 2 5 1 249.10 281.79 24.55 o 3 5 1 90.35 94.88 24.35 o 4 5 1 5142.03 5977.65 179.36 o 5 5 1 1962.21 2143.76 82.31 o -11 6 1 68.77 90.85 35.77 o -10 6 1 1145.38 1338.33 75.71 o -9 6 1 291.69 343.76 28.81 o -8 6 1 7.56 19.21 21.16 o -7 6 1 2075.81 1981.81 66.93 o -6 6 1 169.59 154.46 18.90 o -5 6 1 657.74 656.31 29.28 o -4 6 1 36.54 77.60 16.31 o -3 6 1 1772.98 1606.06 49.46 o -2 6 1 3325.17 3225.90 107.63 o -1 6 1 4904.62 4719.25 142.11 o 0 6 1 218.36 272.28 21.76 o 1 6 1 54.47 66.11 25.13 o 2 6 1 908.81 888.63 51.37 o 3 6 1 1910.75 2105.58 74.61 o 4 6 1 442.60 617.56 49.76 o 5 6 1 1141.10 1277.77 59.73 o 6 6 1 193.62 225.23 40.26 o -13 7 1 571.26 597.62 60.00 o -12 7 1 4208.01 4857.55 196.91 o -11 7 1 152.23 123.68 34.80 o -10 7 1 963.97 1020.36 48.77 o -9 7 1 4769.17 4960.70 140.36 o -8 7 1 659.32 710.88 43.26 o -7 7 1 43.87 15.36 20.58 o -6 7 1 7020.53 7156.91 189.97 o -5 7 1 710.36 627.17 29.77 o -4 7 1 546.15 558.85 27.23 o -3 7 1 8955.15 9213.84 259.18 o -2 7 1 402.92 364.47 26.57 o -1 7 1 856.11 865.77 40.64 o 0 7 1 3395.03 3586.47 101.63 o 1 7 1 10.34 54.50 26.08 o 2 7 1 1421.97 1701.16 65.64 o 3 7 1 1308.31 1450.26 61.77 o 4 7 1 251.31 245.30 42.95 o 5 7 1 25.96 93.72 43.26 o 6 7 1 2040.84 2416.61 113.70 o 7 7 1 63.11 34.46 49.82 o -15 8 1 8.78 -28.94 54.17 o -14 8 1 1337.70 1528.92 78.45 o -13 8 1 7.62 84.94 43.30 o -12 8 1 2.03 -12.34 38.11 o -11 8 1 2551.08 2398.51 83.52 o -10 8 1 415.99 470.26 34.36 o -9 8 1 8.44 10.99 26.13 o -8 8 1 8263.88 8723.14 223.74 o -7 8 1 37.36 59.21 22.79 o -6 8 1 8.10 41.78 21.73 o -5 8 1 2233.52 1972.23 63.27 o -4 8 1 1039.74 1008.31 43.09 o -3 8 1 2032.73 1976.99 69.22 o -2 8 1 2200.67 1956.83 73.45 o -1 8 1 0.41 23.15 24.32 o 0 8 1 36.35 39.12 26.12 o 1 8 1 2608.96 2842.21 101.95 o 2 8 1 471.15 570.40 42.64 o 3 8 1 18.96 45.30 37.69 o 4 8 1 1703.37 1911.01 79.47 o 5 8 1 157.62 185.20 47.08 o 6 8 1 21.14 52.87 51.72 o 7 8 1 767.24 979.02 74.80 o 8 8 1 0.14 81.48 67.88 o -17 9 1 290.66 282.71 82.79 o -16 9 1 1466.41 1620.42 95.38 o -15 9 1 284.95 293.39 56.71 o -14 9 1 1.89 -0.96 48.99 o -13 9 1 2022.66 1991.06 86.75 o -12 9 1 605.61 689.60 57.23 o -11 9 1 124.85 137.74 33.64 o -10 9 1 2573.10 2442.65 78.22 o -9 9 1 124.94 181.63 29.12 o -8 9 1 56.45 78.35 29.44 o -7 9 1 1981.33 1732.14 61.86 o -6 9 1 47.01 19.31 26.08 o -5 9 1 1127.89 1090.39 48.06 o -4 9 1 1362.81 1272.79 52.40 o -3 9 1 224.71 274.06 28.12 o -2 9 1 4.69 52.39 26.52 o -1 9 1 4212.16 4186.76 134.08 o 0 9 1 202.68 178.63 31.14 o 1 9 1 431.36 518.41 42.02 o 2 9 1 141.75 156.88 40.09 o 3 9 1 1.48 13.86 42.08 o 4 9 1 40.61 10.38 49.08 o 5 9 1 1375.04 1484.52 82.78 o 6 9 1 688.77 784.48 70.34 o 7 9 1 299.81 262.96 69.36 o 8 9 1 698.42 817.20 130.17 o -17 10 1 1.84 3.53 220.38 o -16 10 1 86.59 125.26 64.11 o -15 10 1 233.04 307.59 58.99 o -14 10 1 27.72 51.43 48.21 o -13 10 1 128.36 121.84 42.04 o -12 10 1 22.17 72.00 38.62 o -11 10 1 84.44 95.34 36.08 o -10 10 1 76.51 99.09 33.28 o -9 10 1 5540.98 5918.20 160.76 o -8 10 1 114.50 141.44 32.75 o -7 10 1 14.91 -29.82 29.82 o -6 10 1 3553.88 3761.06 122.23 o -5 10 1 233.12 239.15 31.78 o -4 10 1 462.21 460.62 40.05 o -3 10 1 1542.28 1506.25 63.20 o -2 10 1 11.95 56.65 30.75 o -1 10 1 68.52 76.27 29.77 o 0 10 1 2271.73 2288.60 99.06 o 1 10 1 36.42 49.46 42.06 o 2 10 1 8.66 -3.25 45.70 o 3 10 1 717.35 681.97 60.81 o 4 10 1 103.30 162.91 56.46 o 5 10 1 121.75 121.23 62.84 o 6 10 1 2189.27 2319.59 120.91 o 7 10 1 31.01 449.72 323.67 o -16 11 1 7.45 73.17 68.02 o -15 11 1 123.21 91.72 59.85 o -14 11 1 247.27 212.62 50.63 o -13 11 1 0.91 74.41 47.66 o -12 11 1 308.01 235.13 44.55 o -11 11 1 1658.85 1636.45 69.73 o -10 11 1 318.30 313.09 38.85 o -9 11 1 481.97 516.55 42.53 o -8 11 1 2004.21 2022.12 82.49 o -7 11 1 570.51 640.49 50.75 o -6 11 1 2104.94 2264.26 104.77 o -5 11 1 2687.43 2539.92 90.56 o -4 11 1 17.59 44.95 32.64 o -3 11 1 2390.49 2217.95 96.12 o -2 11 1 3619.28 3458.11 116.42 o -1 11 1 410.44 417.56 44.15 o 0 11 1 46.87 -14.67 42.82 o 1 11 1 830.99 932.17 71.06 o 2 11 1 301.68 384.82 59.75 o 3 11 1 457.54 394.18 67.22 o 4 11 1 899.88 998.09 104.03 o 5 11 1 5.39 3.96 82.06 o -16 12 1 1553.16 1773.41 118.15 o -15 12 1 81.98 149.53 66.34 o -14 12 1 109.36 185.58 56.74 o -13 12 1 487.74 506.13 55.08 o -12 12 1 422.37 446.67 50.54 o -11 12 1 902.43 935.94 57.44 o -10 12 1 1619.69 1637.04 73.57 o -9 12 1 63.90 66.79 38.44 o -8 12 1 386.48 470.14 46.15 o -7 12 1 1675.37 1671.99 73.60 o -6 12 1 1105.76 1180.63 58.57 o -5 12 1 186.40 156.45 37.91 o -4 12 1 446.41 405.07 62.00 o -3 12 1 84.24 118.03 40.43 o -2 12 1 16.47 48.42 41.50 o -1 12 1 1481.40 1427.84 76.41 o 0 12 1 24.34 11.81 54.21 o 1 12 1 162.57 280.11 61.52 o 2 12 1 631.48 734.78 76.99 o 3 12 1 8.64 -22.22 70.07 o 4 12 1 97.22 106.82 83.68 o -16 13 1 0.44 109.35 91.92 o -15 13 1 318.98 396.61 73.60 o -14 13 1 8.76 33.76 59.97 o -13 13 1 266.27 198.25 55.96 o -12 13 1 272.78 283.02 53.96 o -11 13 1 26.20 11.24 47.01 o -10 13 1 434.37 511.09 47.23 o -9 13 1 1957.17 1823.67 84.42 o -8 13 1 425.54 470.15 47.81 o -7 13 1 142.73 89.46 39.36 o -6 13 1 168.40 226.77 43.26 o -5 13 1 49.46 38.05 45.61 o -4 13 1 20.14 -30.40 43.57 o -3 13 1 2882.11 2650.06 108.26 o -2 13 1 412.28 409.60 51.93 o -1 13 1 264.22 163.93 52.90 o 0 13 1 1168.51 1232.74 85.51 o 1 13 1 45.64 29.91 71.71 o 2 13 1 483.75 440.02 79.54 o 3 13 1 721.68 659.47 101.12 o -15 14 1 3.24 40.45 75.68 o -14 14 1 1680.59 1608.46 90.65 o -13 14 1 3.09 41.25 59.39 o -12 14 1 41.46 44.66 53.43 o -11 14 1 383.63 365.70 51.33 o -10 14 1 154.46 124.90 51.39 o -9 14 1 68.66 99.57 49.97 o -8 14 1 299.88 303.53 50.50 o -7 14 1 449.55 399.19 50.39 o -6 14 1 28.96 70.53 47.51 o -5 14 1 159.11 168.66 48.78 o -4 14 1 33.96 -11.30 62.10 o -3 14 1 12.55 -0.14 50.11 o -2 14 1 722.04 694.98 65.51 o -1 14 1 685.11 756.45 67.63 o 0 14 1 7.72 -37.87 70.11 o 1 14 1 1367.43 1416.69 141.82 o -14 15 1 617.40 481.65 72.89 o -13 15 1 1156.12 952.43 113.50 o -12 15 1 724.97 709.84 77.44 o -11 15 1 65.53 83.79 63.23 o -10 15 1 935.09 840.11 70.65 o -9 15 1 36.54 82.80 50.94 o -8 15 1 2.79 20.17 51.00 o -7 15 1 2034.97 1665.13 148.72 o -6 15 1 100.69 117.89 52.67 o -5 15 1 5.59 -27.01 52.97 o -4 15 1 1660.66 1592.14 89.91 o -3 15 1 34.58 11.33 57.55 o -2 15 1 0.28 -4.38 63.57 o -1 15 1 1531.87 1452.03 99.69 o -13 16 1 127.86 219.66 99.34 o -12 16 1 442.40 283.87 71.67 o -11 16 1 13.37 53.49 62.53 o -10 16 1 0.35 -9.62 59.08 o -9 16 1 2268.93 1997.60 178.87 o -8 16 1 36.00 -14.20 58.43 o -7 16 1 7.45 25.78 57.14 o -6 16 1 1149.37 1164.17 81.70 o -5 16 1 154.50 177.96 59.27 o -4 16 1 13.35 78.75 60.66 o -3 16 1 270.13 206.14 67.88 o -10 17 1 87.76 -44.94 203.86 o -9 17 1 2.86 66.03 65.55 o -8 17 1 34.45 10.37 63.62 o 0 0 2 4511.95 3232.21 135.28 o -1 1 2 146.56 105.36 10.88 o 0 1 2 1494.26 1068.37 33.65 o 1 1 2 244.42 223.80 14.52 o -3 2 2 473.47 307.36 21.34 o -2 2 2 529.58 526.44 25.20 o -1 2 2 29.73 27.16 12.07 o 0 2 2 3055.36 2427.01 70.05 o 1 2 2 15.71 -12.73 12.73 o 2 2 2 2979.46 2991.53 86.51 o -5 3 2 5359.91 5099.42 134.04 o -4 3 2 18.84 15.50 13.90 o -3 3 2 353.96 364.48 20.00 o -2 3 2 3631.90 2883.77 79.96 o -1 3 2 7437.53 7479.74 217.46 o 0 3 2 658.73 645.02 33.20 o 1 3 2 4723.44 4425.56 132.73 o 2 3 2 3287.76 3069.49 90.47 o 3 3 2 300.90 332.27 23.79 o -7 4 2 1239.35 1332.08 48.55 o -6 4 2 342.52 445.03 25.45 o -5 4 2 1045.94 1030.27 37.78 o -4 4 2 12504.02 12954.69 348.48 o -3 4 2 2.62 3.37 14.56 o -2 4 2 2886.69 2646.74 80.05 o -1 4 2 16079.80 17925.06 505.81 o 0 4 2 494.23 642.20 32.17 o 1 4 2 732.93 949.89 41.10 o 2 4 2 9274.15 10138.48 278.40 o 3 4 2 416.06 435.70 28.28 o 4 4 2 302.95 378.65 29.95 o -9 5 2 561.46 616.84 37.49 o -8 5 2 3342.16 3491.93 100.20 o -7 5 2 106.74 80.43 22.95 o -6 5 2 4860.26 5103.14 135.83 o -5 5 2 58.64 24.16 19.26 o -4 5 2 166.74 197.38 18.60 o -3 5 2 2070.12 1712.25 57.13 o -2 5 2 3137.76 2854.17 89.47 o -1 5 2 689.61 915.58 38.84 o 0 5 2 7162.68 7647.69 246.43 o 1 5 2 238.74 303.95 30.31 o 2 5 2 7011.12 8211.53 229.03 o 3 5 2 624.73 712.86 41.52 o 4 5 2 756.75 910.89 45.05 o 5 5 2 296.10 445.30 56.92 o -11 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