#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/48/2234854.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_2234854_Fobs loop_ _publ_author_name 'Sharif, Shahzad' 'Khan, Islam Ullah' 'Zaheer, Samia' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[[pentaaquacerium(III)]-\m-pyridine-2,4,6-tricarboxylato-\k^4^N,O^2^,O^6^:O^6'^] tetrahydrate] ; _journal_coeditor_code XU5510 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m624 _journal_page_last m625 _journal_volume 68 _journal_year 2012 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.8437 _cell_length_b 13.3207 _cell_length_c 17.9045 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file xu5510Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Pna21 1757 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.09 _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+1/2' 'x+1/2, -y+1/2, 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 0 1 -23 410.20 320.08 73.02 o 1 1 -23 37.56 47.52 58.67 o 2 0 -22 4066.92 3388.56 154.70 o 1 1 -22 4561.86 4674.60 190.55 o 2 1 -22 207.22 152.77 42.46 o 0 2 -22 5126.44 5024.89 200.60 o 1 2 -22 55.68 177.30 42.69 o 2 2 -22 4137.60 3896.93 171.77 o 1 3 -22 4164.35 4026.63 127.17 o 2 3 -22 75.20 54.52 38.75 o 0 4 -22 1709.88 1551.68 125.14 o 1 4 -22 12.69 -46.94 31.29 o 2 4 -22 1204.30 1208.06 79.74 o 1 5 -22 562.69 584.21 62.52 o 2 0 -21 731.60 761.30 83.80 o 1 1 -21 33.78 57.15 46.10 o 2 1 -21 139.32 191.28 39.90 o 3 1 -21 428.15 438.28 64.13 o 1 2 -21 698.22 677.85 59.32 o 2 2 -21 149.82 193.62 56.81 o 3 2 -21 751.32 668.18 58.91 o 0 3 -21 1909.54 1754.75 126.00 o 1 3 -21 8.97 72.74 37.28 o 2 3 -21 1635.27 1672.49 89.10 o 3 3 -21 175.13 237.19 42.05 o 1 4 -21 4466.22 4487.39 133.33 o 2 4 -21 43.93 132.53 48.55 o 3 4 -21 3371.48 3264.40 115.75 o 0 5 -21 5883.75 5325.33 209.47 o 1 5 -21 121.51 65.03 39.14 o 2 5 -21 3415.04 3518.65 120.40 o 1 6 -21 3907.49 3803.15 126.36 o 2 6 -21 27.49 3.73 42.09 o 0 7 -21 5318.10 4696.86 204.31 o 1 7 -21 27.94 -70.26 47.17 o 2 0 -20 6822.32 6359.19 212.84 o 4 0 -20 5575.73 5628.67 201.13 o 1 1 -20 5913.13 5310.27 193.73 o 2 1 -20 144.55 111.12 47.49 o 3 1 -20 4985.37 4791.05 127.16 o 4 1 -20 92.28 165.53 40.51 o 0 2 -20 6650.42 6075.31 214.63 o 1 2 -20 10.33 128.61 49.41 o 2 2 -20 4373.44 4145.18 168.59 o 3 2 -20 155.43 200.00 40.80 o 4 2 -20 2838.38 2773.47 97.30 o 1 3 -20 2634.91 2459.18 98.32 o 2 3 -20 42.89 51.33 43.74 o 3 3 -20 3658.54 3654.06 117.29 o 4 3 -20 252.81 167.64 63.10 o 0 4 -20 2615.89 2127.87 136.58 o 1 4 -20 37.53 82.54 43.99 o 2 4 -20 1806.42 1888.96 93.11 o 3 4 -20 521.53 603.51 59.35 o 4 4 -20 1713.59 1828.58 89.89 o 1 5 -20 1228.23 1464.44 82.96 o 2 5 -20 7.06 -12.71 34.93 o 3 5 -20 855.28 535.29 57.08 o 0 6 -20 641.49 558.88 83.60 o 1 6 -20 16.54 -54.52 40.02 o 2 6 -20 191.19 245.19 46.83 o 3 6 -20 229.48 467.03 85.32 o 1 7 -20 76.65 86.98 40.33 o 2 7 -20 183.52 175.56 46.29 o 0 8 -20 143.43 92.69 67.86 o 1 8 -20 33.74 110.28 66.13 o 2 0 -19 108.11 253.58 53.11 o 4 0 -19 229.58 134.32 52.91 o 1 1 -19 179.54 269.29 58.60 o 2 1 -19 385.78 432.98 62.04 o 3 1 -19 298.42 319.61 41.79 o 4 1 -19 299.42 324.43 45.61 o 5 1 -19 783.53 840.87 62.36 o 1 2 -19 1076.25 1057.99 93.85 o 2 2 -19 95.72 145.17 52.71 o 3 2 -19 820.44 787.72 57.39 o 4 2 -19 329.96 301.06 42.82 o 5 2 -19 596.25 494.01 53.05 o 0 3 -19 2262.07 1924.43 127.65 o 1 3 -19 43.10 13.55 32.74 o 2 3 -19 2701.64 2546.74 180.18 o 3 3 -19 134.30 298.29 64.35 o 4 3 -19 1858.35 1829.60 82.98 o 1 4 -19 4201.15 3854.28 115.46 o 2 4 -19 123.23 188.68 40.09 o 3 4 -19 3541.28 3553.18 117.54 o 4 4 -19 299.55 316.93 46.12 o 0 5 -19 6860.15 6395.86 226.00 o 1 5 -19 79.88 74.29 37.60 o 2 5 -19 4633.78 4376.98 126.98 o 3 5 -19 131.42 161.23 40.82 o 4 5 -19 3420.90 3259.76 159.99 o 1 6 -19 7025.22 6801.98 169.53 o 2 6 -19 34.72 -62.23 47.39 o 3 6 -19 5581.36 5870.18 224.28 o 4 6 -19 20.22 167.81 65.68 o 0 7 -19 7300.68 6948.57 245.65 o 1 7 -19 5.55 -17.81 34.57 o 2 7 -19 6000.82 5787.55 156.49 o 3 7 -19 34.52 47.52 54.83 o 1 8 -19 6295.25 6475.74 170.05 o 2 8 -19 9.02 -35.61 37.03 o 3 8 -19 3993.90 4214.58 198.09 o 0 9 -19 3807.02 3478.35 174.54 o 1 9 -19 9.09 110.38 43.90 o 2 9 -19 3967.83 4328.32 205.04 o 2 0 -18 5744.36 4926.77 173.55 o 4 0 -18 4297.16 3910.77 154.04 o 1 1 -18 8551.97 8208.13 246.17 o 2 1 -18 121.76 148.16 50.13 o 3 1 -18 5613.07 5566.46 133.56 o 4 1 -18 71.91 49.93 32.33 o 5 1 -18 3076.37 3380.66 103.07 o 0 2 -18 6864.44 6480.42 212.11 o 1 2 -18 62.14 -45.74 40.28 o 2 2 -18 5809.21 4878.69 175.67 o 3 2 -18 147.42 101.24 32.70 o 4 2 -18 3984.51 4060.74 178.56 o 5 2 -18 288.86 297.63 50.47 o 1 3 -18 4102.41 3787.39 110.96 o 2 3 -18 619.56 542.79 72.09 o 3 3 -18 4388.42 4734.74 181.36 o 4 3 -18 549.93 443.37 46.45 o 5 3 -18 1908.12 2039.33 83.25 o 0 4 -18 4442.14 4034.52 163.43 o 1 4 -18 164.86 115.91 35.39 o 2 4 -18 2335.61 1828.01 91.59 o 3 4 -18 242.96 158.53 42.01 o 4 4 -18 1972.60 1850.63 78.74 o 5 4 -18 504.78 455.04 49.52 o 1 5 -18 1437.42 1330.61 75.41 o 2 5 -18 129.80 121.82 38.65 o 3 5 -18 1647.86 1686.06 84.81 o 4 5 -18 886.46 831.07 92.93 o 5 5 -18 626.56 835.54 107.28 o 0 6 -18 907.24 956.04 95.90 o 1 6 -18 208.12 263.00 48.05 o 2 6 -18 386.90 324.00 47.92 o 3 6 -18 226.72 334.69 49.34 o 4 6 -18 169.29 174.35 65.81 o 1 7 -18 88.46 98.20 37.43 o 2 7 -18 137.38 143.38 42.38 o 3 7 -18 22.55 115.71 60.06 o 4 7 -18 658.95 597.23 93.59 o 0 8 -18 172.75 219.91 64.49 o 1 8 -18 78.24 26.18 71.93 o 2 8 -18 160.37 110.69 43.11 o 3 8 -18 414.38 655.51 95.44 o 1 9 -18 891.24 925.39 73.96 o 2 9 -18 223.08 101.02 67.40 o 3 9 -18 603.14 724.07 102.52 o 0 10 -18 1407.17 1208.87 119.38 o 1 10 -18 14.07 50.18 49.55 o 2 10 -18 1924.32 1932.10 150.07 o 2 0 -17 1054.92 983.73 81.02 o 4 0 -17 397.17 428.02 61.91 o 6 0 -17 1008.10 1088.77 94.45 o 2 1 -17 547.19 644.94 72.82 o 3 1 -17 932.78 901.39 55.56 o 4 1 -17 407.71 418.29 44.30 o 5 1 -17 1354.18 1477.06 73.01 o 6 1 -17 64.73 75.24 37.95 o 1 2 -17 2422.40 2439.44 117.27 o 2 2 -17 494.77 424.00 60.32 o 3 2 -17 1214.94 1151.34 91.08 o 4 2 -17 955.97 759.41 81.73 o 5 2 -17 1346.59 1161.31 72.61 o 0 3 -17 3160.33 2699.94 127.52 o 1 3 -17 342.25 273.79 39.00 o 2 3 -17 2775.23 2664.12 128.05 o 3 3 -17 1033.47 830.33 84.06 o 4 3 -17 1786.21 1763.16 121.37 o 5 3 -17 1089.03 1087.36 63.11 o 1 4 -17 2787.13 2781.66 94.05 o 2 4 -17 343.97 464.29 89.19 o 3 4 -17 3345.02 3176.76 219.36 o 4 4 -17 597.46 705.79 52.36 o 5 4 -17 2772.70 2880.25 104.71 o 0 5 -17 6808.20 6433.84 217.40 o 1 5 -17 124.72 97.97 34.50 o 2 5 -17 5579.87 5632.54 143.27 o 3 5 -17 167.00 112.62 60.97 o 4 5 -17 3248.78 3252.37 152.52 o 5 5 -17 381.36 370.44 108.79 o 1 6 -17 6103.35 5729.87 146.86 o 2 6 -17 65.89 56.11 34.13 o 3 6 -17 4744.99 4791.11 133.50 o 4 6 -17 82.65 95.03 54.90 o 5 6 -17 3049.66 3368.13 101.02 o 0 7 -17 5288.85 5347.22 204.04 o 1 7 -17 84.70 117.28 37.96 o 2 7 -17 5091.05 5430.94 197.98 o 3 7 -17 207.53 214.11 63.49 o 4 7 -17 3471.45 3427.56 164.76 o 1 8 -17 5179.38 4739.72 193.76 o 2 8 -17 40.66 -13.86 61.92 o 3 8 -17 4535.30 4584.80 198.88 o 4 8 -17 279.46 399.78 81.22 o 0 9 -17 4514.46 4364.15 187.57 o 1 9 -17 241.59 297.28 39.68 o 2 9 -17 6062.07 6259.29 135.79 o 3 9 -17 238.60 409.88 80.23 o 1 10 -17 3857.84 4271.34 125.06 o 2 10 -17 93.50 64.18 43.48 o 3 10 -17 1998.71 1880.15 107.38 o 0 11 -17 1493.88 1620.64 93.18 o 1 11 -17 17.88 -17.24 31.70 o 2 11 -17 1836.78 2203.66 115.05 o 2 0 -16 20556.28 19940.36 469.20 o 4 0 -16 6292.54 6178.76 195.25 o 6 0 -16 2609.45 2499.86 122.69 o 2 1 -16 434.73 786.46 75.60 o 3 1 -16 8415.25 8246.24 166.06 o 4 1 -16 635.88 672.92 62.86 o 5 1 -16 5145.74 5159.43 139.98 o 6 1 -16 37.52 26.44 33.90 o 1 2 -16 141.59 222.71 49.47 o 2 2 -16 8308.59 7359.10 221.84 o 3 2 -16 95.39 64.26 45.37 o 4 2 -16 4964.83 4992.72 128.15 o 5 2 -16 61.47 72.92 31.57 o 6 2 -16 3546.84 3787.49 107.43 o 1 3 -16 6796.19 6157.60 141.40 o 2 3 -16 444.15 452.06 65.68 o 3 3 -16 5042.09 5005.44 179.17 o 4 3 -16 63.09 67.59 32.07 o 5 3 -16 1543.47 1646.32 106.49 o 6 3 -16 178.35 159.45 40.31 o 0 4 -16 5163.61 4862.98 176.86 o 1 4 -16 214.16 386.76 44.33 o 2 4 -16 2829.77 2805.31 134.36 o 3 4 -16 21.77 28.86 32.56 o 4 4 -16 1478.95 1529.81 78.05 o 5 4 -16 292.69 277.48 39.90 o 6 4 -16 1024.21 1024.90 105.12 o 1 5 -16 1347.67 1276.47 124.78 o 2 5 -16 18.43 -35.05 38.53 o 3 5 -16 1987.07 2117.90 91.80 o 4 5 -16 542.70 521.28 78.31 o 5 5 -16 713.74 810.21 107.20 o 0 6 -16 531.24 549.34 77.32 o 1 6 -16 425.52 403.91 48.85 o 2 6 -16 328.93 356.44 46.18 o 3 6 -16 200.38 171.95 40.76 o 4 6 -16 383.12 322.51 72.23 o 5 6 -16 871.99 1000.24 58.51 o 1 7 -16 234.55 211.60 43.04 o 2 7 -16 84.38 17.16 34.38 o 3 7 -16 190.99 184.67 41.66 o 4 7 -16 555.12 473.76 81.75 o 5 7 -16 41.88 95.92 34.31 o 0 8 -16 450.59 432.42 72.75 o 1 8 -16 6.56 45.98 30.21 o 2 8 -16 246.43 374.76 43.32 o 3 8 -16 72.88 29.17 38.84 o 4 8 -16 14.83 -77.73 52.71 o 1 9 -16 1351.27 1187.19 62.06 o 2 9 -16 96.07 102.09 39.40 o 3 9 -16 570.23 784.60 173.73 o 4 9 -16 196.20 133.38 48.54 o 0 10 -16 2059.36 1912.97 95.27 o 1 10 -16 11.92 -9.25 43.23 o 2 10 -16 2987.07 3399.95 122.23 o 3 10 -16 92.53 50.28 61.78 o 1 11 -16 4431.25 4847.17 101.24 o 2 11 -16 143.77 377.78 44.06 o 3 11 -16 1717.24 1967.70 111.29 o 0 12 -16 2369.53 2210.45 217.34 o 1 12 -16 45.74 30.61 34.83 o 4 0 -15 821.13 774.95 71.43 o 6 0 -15 942.10 1167.62 92.20 o 2 1 -15 1960.24 1601.07 98.42 o 3 1 -15 670.55 558.25 43.13 o 4 1 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150.69 o 4 6 -15 47.91 78.38 53.24 o 5 6 -15 2768.97 2990.29 88.00 o 6 6 -15 131.86 197.36 67.60 o 0 7 -15 9267.23 8691.35 265.95 o 1 7 -15 64.36 53.90 28.20 o 2 7 -15 8808.86 8795.71 157.11 o 3 7 -15 213.98 199.03 35.72 o 4 7 -15 4382.53 4261.07 181.16 o 5 7 -15 30.01 76.05 60.19 o 1 8 -15 6705.74 6188.11 158.38 o 2 8 -15 39.20 -15.12 27.88 o 3 8 -15 6010.38 6059.37 159.74 o 4 8 -15 174.59 176.35 121.40 o 5 8 -15 4120.31 4490.23 198.69 o 0 9 -15 4996.19 4993.81 136.62 o 1 9 -15 240.11 284.92 54.21 o 2 9 -15 6413.05 6629.42 136.39 o 3 9 -15 107.67 129.52 46.67 o 4 9 -15 3588.47 4173.18 221.71 o 1 10 -15 4586.89 4632.76 93.94 o 2 10 -15 201.94 203.37 42.66 o 3 10 -15 2616.24 2573.66 127.29 o 4 10 -15 132.28 170.66 141.00 o 0 11 -15 2022.26 2350.45 105.71 o 1 11 -15 8.77 37.88 26.84 o 2 11 -15 2380.21 2324.74 82.57 o 3 11 -15 63.27 124.61 48.51 o 1 12 -15 750.27 941.34 60.75 o 2 12 -15 178.66 174.37 39.46 o 0 13 -15 577.86 801.24 100.34 o 1 13 -15 139.89 251.04 51.81 o 4 0 -14 7203.08 7553.85 213.90 o 6 0 -14 5399.61 5883.00 186.71 o 2 1 -14 1333.27 1507.91 92.73 o 3 1 -14 7185.57 7359.16 146.93 o 4 1 -14 703.43 831.69 49.72 o 5 1 -14 4710.12 5150.37 118.49 o 6 1 -14 281.41 326.28 40.08 o 7 1 -14 2285.44 2586.95 85.64 o 1 2 -14 850.10 918.78 76.52 o 2 2 -14 9794.23 9138.17 249.15 o 3 2 -14 316.26 213.92 50.20 o 4 2 -14 3833.09 3554.54 92.36 o 5 2 -14 556.50 702.57 47.43 o 6 2 -14 2165.05 2460.95 79.85 o 7 2 -14 452.69 476.31 45.18 o 1 3 -14 6899.16 6242.93 193.73 o 2 3 -14 25.07 -51.63 36.31 o 3 3 -14 8088.85 7622.69 224.68 o 4 3 -14 227.19 278.40 35.08 o 5 3 -14 4400.55 4495.10 226.14 o 6 3 -14 820.02 858.54 52.14 o 0 4 -14 6094.29 5331.50 179.84 o 1 4 -14 1014.36 876.69 56.44 o 2 4 -14 4054.99 3972.35 157.02 o 3 4 -14 1700.11 1700.40 76.19 o 4 4 -14 3763.55 4084.08 129.58 o 5 4 -14 1023.54 1053.22 54.93 o 6 4 -14 2295.40 2326.94 75.50 o 1 5 -14 2760.02 2428.56 139.33 o 2 5 -14 752.81 616.69 50.32 o 3 5 -14 1607.14 1502.04 73.40 o 4 5 -14 1506.46 1482.60 74.54 o 5 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