#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/28/2222837.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_2222837_Fobs loop_ _publ_author_name 'Soleimannejad, Janet' 'Mohammadzadeh, Yaghoub' 'Aghabozorg, Hossein' 'Derikvand, Zohreh' _publ_section_title ; Poly[\m~2~-aqua-aqua-\m~4~-pyridine-2,4-dicarboxylato-strontium] ; _journal_coeditor_code PV2167 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m922 _journal_volume 65 _journal_year 2009 _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 91.892 _cell_angle_gamma 90.000 _cell_length_a 6.8860 _cell_length_b 19.7801 _cell_length_c 6.5642 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.7359 _[local]_cod_data_source_file pv2167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ym58 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 149.95 _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 2 0 0 10911.92 11249.73 207.17 o 3 0 0 2042.40 1894.15 56.77 o 4 0 0 821.78 800.81 38.17 o 5 0 0 4348.70 4321.97 81.37 o 6 0 0 3994.07 4019.41 108.75 o 7 0 0 1271.73 1465.06 127.57 o 8 0 0 858.16 795.98 118.40 o 9 0 0 15.41 10.87 95.67 o 2 1 0 18669.07 18556.00 131.85 o 3 1 0 17738.85 16715.43 132.70 o 4 1 0 1334.36 1214.03 41.08 o 5 1 0 2225.91 2131.16 46.41 o 6 1 0 6.42 -0.24 27.06 o 7 1 0 442.20 557.81 69.04 o 8 1 0 1396.12 1691.59 103.17 o 9 1 0 1782.39 1889.48 116.08 o 2 2 0 16027.77 16697.30 269.89 o 3 2 0 1793.24 1677.95 43.86 o 4 2 0 7371.19 7486.13 89.70 o 5 2 0 1685.99 1670.94 42.90 o 6 2 0 967.69 1044.16 46.93 o 7 2 0 817.67 816.68 58.75 o 8 2 0 496.10 546.53 104.44 o 9 2 0 6.41 -28.79 65.90 o 1 3 0 7.26 -10.66 16.14 o 2 3 0 1097.43 1202.90 33.28 o 3 3 0 3165.34 3020.68 47.85 o 4 3 0 4656.00 4529.55 99.46 o 5 3 0 1723.64 1714.66 67.20 o 6 3 0 430.20 444.61 44.69 o 7 3 0 244.27 285.61 60.37 o 8 3 0 205.06 264.34 69.31 o 9 3 0 510.18 501.94 85.37 o 0 4 0 129.32 164.79 21.92 o 1 4 0 295.44 273.98 25.93 o 2 4 0 1126.30 1278.60 33.56 o 3 4 0 23.92 9.58 16.01 o 4 4 0 1.57 16.49 18.38 o 5 4 0 141.24 165.58 26.86 o 6 4 0 136.14 107.80 36.80 o 7 4 0 19.86 51.34 34.76 o 8 4 0 19.29 -57.56 57.56 o 9 4 0 29.14 -25.60 182.35 o 1 5 0 258.58 267.45 20.07 o 2 5 0 8191.77 8540.87 86.62 o 3 5 0 3028.56 3117.43 51.17 o 4 5 0 265.41 317.24 28.98 o 5 5 0 464.35 545.21 34.71 o 6 5 0 341.29 333.33 35.48 o 7 5 0 42.69 -12.90 34.12 o 8 5 0 165.02 34.08 61.40 o 9 5 0 243.14 240.49 77.20 o 0 6 0 8411.51 8785.38 145.03 o 1 6 0 3634.25 3677.87 69.92 o 2 6 0 1638.96 1662.62 32.75 o 3 6 0 501.14 523.61 29.74 o 4 6 0 2201.69 2300.70 49.70 o 5 6 0 2644.24 2568.15 58.39 o 6 6 0 1104.25 1043.52 47.62 o 7 6 0 1252.70 1279.16 71.20 o 8 6 0 245.68 175.91 87.07 o 9 6 0 0.50 -19.23 66.63 o 1 7 0 3740.41 3802.21 50.82 o 2 7 0 12837.53 13004.86 105.37 o 3 7 0 6203.55 6156.81 72.98 o 4 7 0 3339.97 3252.58 58.38 o 5 7 0 2317.24 2390.10 57.45 o 6 7 0 39.95 37.71 30.15 o 7 7 0 1171.09 1138.35 56.21 o 8 7 0 941.07 944.55 71.33 o 0 8 0 9225.47 9713.21 168.46 o 1 8 0 5569.88 5467.24 58.03 o 2 8 0 6368.04 6221.47 65.07 o 3 8 0 686.87 731.09 54.98 o 4 8 0 2385.99 2261.99 50.87 o 5 8 0 5005.00 4862.19 78.98 o 6 8 0 4769.57 4605.88 84.53 o 7 8 0 3123.02 3223.25 96.97 o 8 8 0 575.65 580.35 107.00 o 1 9 0 6747.11 7060.43 60.21 o 2 9 0 6485.24 6293.39 66.69 o 3 9 0 6153.78 5878.53 90.35 o 4 9 0 4553.80 4384.99 103.46 o 5 9 0 2968.72 2935.68 63.71 o 6 9 0 3.53 -29.27 29.27 o 7 9 0 1174.00 1386.90 72.40 o 8 9 0 2029.44 1532.71 156.69 o 0 10 0 6605.49 6756.69 89.76 o 1 10 0 4962.45 5028.10 50.15 o 2 10 0 2940.46 2951.53 45.02 o 3 10 0 268.12 297.61 23.15 o 4 10 0 664.84 685.66 40.72 o 5 10 0 1584.63 1640.34 52.11 o 6 10 0 3863.07 3656.92 91.96 o 7 10 0 1399.53 1439.08 97.81 o 8 10 0 276.41 186.15 70.83 o 1 11 0 963.93 1002.00 27.30 o 2 11 0 807.00 805.76 26.03 o 3 11 0 5683.68 5453.46 70.75 o 4 11 0 996.48 1087.98 48.43 o 5 11 0 9.73 6.03 43.04 o 6 11 0 90.95 20.67 37.91 o 7 11 0 5.02 30.20 62.47 o 8 11 0 150.37 171.98 145.72 o 0 12 0 2575.43 2604.06 55.54 o 1 12 0 127.09 141.96 15.96 o 2 12 0 15.83 7.52 16.59 o 3 12 0 163.88 197.76 35.77 o 4 12 0 0.79 -6.38 26.51 o 5 12 0 351.34 368.36 41.17 o 6 12 0 38.87 27.35 46.02 o 7 12 0 583.12 626.50 78.60 o 8 12 0 367.55 397.49 79.93 o 1 13 0 218.40 197.80 31.08 o 2 13 0 431.82 440.48 27.14 o 3 13 0 136.00 113.34 23.41 o 4 13 0 1466.30 1479.07 60.90 o 5 13 0 578.68 744.49 63.80 o 6 13 0 125.41 116.96 44.68 o 7 13 0 496.20 399.29 178.11 o 8 13 0 2.86 26.62 69.07 o 0 14 0 1428.66 1475.25 86.65 o 1 14 0 1756.35 1798.82 47.12 o 2 14 0 697.85 663.86 32.37 o 3 14 0 882.91 878.98 38.35 o 4 14 0 1072.95 1127.21 52.86 o 5 14 0 3510.29 3533.21 87.58 o 6 14 0 403.34 490.06 69.66 o 7 14 0 208.68 226.50 69.50 o 1 15 0 26.03 6.29 27.93 o 2 15 0 8139.50 7937.42 139.80 o 3 15 0 8811.41 8751.75 119.56 o 4 15 0 1451.17 1502.85 52.82 o 5 15 0 139.69 87.07 37.83 o 6 15 0 77.72 117.03 61.66 o 7 15 0 113.97 1.42 69.28 o 0 16 0 11683.57 11328.64 243.36 o 1 16 0 8136.03 7857.06 137.45 o 2 16 0 85.24 103.84 35.38 o 3 16 0 534.15 524.42 36.17 o 4 16 0 399.60 358.05 45.47 o 5 16 0 1628.34 1584.80 60.27 o 6 16 0 2893.03 2806.34 118.33 o 7 16 0 1916.40 2143.97 306.28 o 1 17 0 7760.77 7532.47 213.05 o 2 17 0 6202.71 5904.88 124.73 o 3 17 0 2701.46 2765.72 138.32 o 4 17 0 2730.91 2650.50 68.62 o 5 17 0 171.93 219.24 38.47 o 6 17 0 0.78 -41.33 45.11 o 7 17 0 164.07 233.31 74.87 o 0 18 0 2476.35 2661.95 123.52 o 1 18 0 3971.06 3854.86 103.88 o 2 18 0 1093.36 1094.08 65.28 o 3 18 0 70.21 71.50 65.39 o 4 18 0 513.61 573.91 56.98 o 5 18 0 1452.74 1412.22 72.81 o 6 18 0 1772.50 1651.24 97.87 o 1 19 0 397.40 386.58 50.09 o 2 19 0 1009.15 1132.83 101.77 o 3 19 0 1977.21 1976.80 109.17 o 4 19 0 1264.69 1108.75 76.01 o 5 19 0 58.28 55.69 46.13 o 6 19 0 1.74 -14.21 66.81 o 0 20 0 523.96 599.49 82.74 o 1 20 0 27.50 2.33 40.98 o 2 20 0 960.57 913.58 88.15 o 3 20 0 257.00 268.34 103.66 o 4 20 0 11.91 -6.70 47.83 o 5 20 0 322.43 329.20 63.84 o 6 20 0 376.56 387.40 110.36 o 1 21 0 0.56 -9.36 42.77 o 2 21 0 259.03 219.58 111.62 o 3 21 0 151.52 115.91 51.87 o 4 21 0 4.35 -9.21 49.75 o 5 21 0 17.75 113.44 90.19 o 0 22 0 1485.75 1512.24 118.13 o 1 22 0 1556.89 1546.96 101.47 o 2 22 0 116.72 88.96 50.83 o 3 22 0 177.49 230.98 58.19 o 4 22 0 556.50 538.34 73.08 o 5 22 0 456.13 294.51 104.79 o 1 23 0 621.12 626.82 69.09 o 2 23 0 981.65 965.65 77.23 o 3 23 0 1589.39 1631.55 94.32 o 4 23 0 2197.18 2108.73 107.86 o 0 24 0 1047.89 1268.79 121.16 o 1 24 0 3449.13 3324.79 209.81 o 2 24 0 1516.15 1553.76 152.52 o 3 24 0 68.86 175.91 60.89 o 4 24 0 988.01 767.41 152.08 o 1 25 0 1049.69 1280.22 90.11 o 2 25 0 1096.29 1004.81 84.75 o 3 25 0 1361.41 1381.51 197.08 o 0 26 0 2616.58 2762.19 167.47 o 1 26 0 2270.64 2082.37 144.83 o 2 26 0 139.23 122.87 62.57 o -9 1 1 157.70 123.99 77.07 o -8 1 1 0.62 -5.41 62.11 o -7 1 1 10.27 39.59 43.73 o -6 1 1 28.13 70.33 30.05 o -5 1 1 1191.61 1230.88 39.61 o -4 1 1 5145.38 5398.66 70.53 o -3 1 1 672.14 670.90 25.25 o -2 1 1 7793.83 8462.03 150.47 o 1 1 1 1804.77 1851.22 40.23 o 2 1 1 2962.50 2908.16 49.92 o 3 1 1 731.65 715.13 46.28 o 4 1 1 698.05 750.53 35.98 o 5 1 1 0.49 -7.36 19.74 o 6 1 1 490.66 562.02 40.58 o 7 1 1 222.04 237.28 46.26 o 8 1 1 506.38 638.05 79.60 o 9 1 1 362.60 451.47 80.38 o -9 2 1 236.10 188.20 78.74 o -8 2 1 436.63 522.49 79.27 o -7 2 1 1742.50 1862.29 86.94 o -6 2 1 5294.94 5126.38 76.45 o -5 2 1 90.07 90.65 22.42 o -4 2 1 7347.43 7744.59 78.39 o -3 2 1 3985.39 4030.04 53.22 o -2 2 1 69.87 85.29 30.78 o -1 2 1 4901.70 5101.04 93.47 o 1 2 1 54.99 55.61 12.52 o 2 2 1 1254.35 1320.40 35.93 o 3 2 1 801.33 747.46 29.72 o 4 2 1 1832.52 1888.26 40.72 o 5 2 1 3348.22 3231.42 56.94 o 6 2 1 3545.39 3566.05 87.89 o 7 2 1 685.87 703.13 71.96 o 8 2 1 104.43 38.36 74.16 o 9 2 1 861.72 885.45 94.86 o -9 3 1 707.23 753.61 94.92 o -8 3 1 296.80 281.23 67.71 o -7 3 1 245.19 242.74 49.47 o -6 3 1 4996.41 4915.89 138.12 o -5 3 1 3030.35 3008.57 54.54 o -4 3 1 1611.04 1617.52 57.10 o -3 3 1 13839.10 13779.02 114.30 o -2 3 1 119.76 132.39 18.55 o -1 3 1 4834.12 5205.78 66.58 o 0 3 1 3493.61 3632.11 72.68 o 1 3 1 2463.42 2352.20 64.74 o 2 3 1 9404.01 8887.31 93.33 o 3 3 1 6191.29 6097.37 83.03 o 4 3 1 2471.29 2533.56 51.71 o 5 3 1 40.93 58.52 23.69 o 6 3 1 2111.68 1985.71 58.99 o 7 3 1 2908.00 2910.29 89.10 o 8 3 1 3367.22 3578.61 134.10 o 9 3 1 625.99 625.21 86.52 o -9 4 1 1072.43 1041.26 100.86 o -8 4 1 6390.30 6753.08 368.36 o -7 4 1 2149.77 2123.31 104.25 o -6 4 1 552.69 549.25 49.89 o -5 4 1 224.86 267.37 25.76 o -4 4 1 117.62 84.40 19.93 o -3 4 1 7176.76 7298.56 74.92 o -2 4 1 9188.55 8995.51 93.37 o -1 4 1 7841.53 7679.48 152.75 o 0 4 1 5742.67 5718.69 89.93 o 1 4 1 214.98 224.69 19.90 o 2 4 1 2403.22 2495.59 46.28 o 3 4 1 2916.12 2651.38 81.39 o 4 4 1 5311.60 5011.47 92.81 o 5 4 1 8288.62 7852.30 100.51 o 6 4 1 5694.51 5723.97 172.81 o 7 4 1 531.05 525.12 53.20 o 8 4 1 296.47 358.67 70.62 o 9 4 1 920.39 1090.99 98.05 o -9 5 1 571.52 612.62 88.55 o -8 5 1 223.68 251.89 57.75 o -7 5 1 295.57 345.51 52.44 o -6 5 1 1390.62 1441.96 66.58 o -5 5 1 3908.58 3854.95 60.91 o -4 5 1 2791.91 2746.46 46.81 o -3 5 1 5303.80 5260.04 56.27 o -2 5 1 889.59 879.53 29.35 o -1 5 1 2041.54 2237.99 36.31 o 0 5 1 7782.73 7747.70 91.64 o 1 5 1 16998.47 17130.00 207.19 o 2 5 1 11467.04 10994.96 126.24 o 3 5 1 5435.24 5196.59 65.54 o 4 5 1 1401.42 1361.67 41.74 o 5 5 1 245.65 246.57 29.49 o 6 5 1 3265.56 3089.21 70.17 o 7 5 1 927.99 956.14 80.62 o 8 5 1 2085.62 2295.87 114.36 o 9 5 1 1580.68 1399.45 242.65 o -9 6 1 871.34 853.95 141.72 o -8 6 1 1757.00 1855.22 87.16 o -7 6 1 1248.84 1099.35 67.09 o -6 6 1 1026.01 1068.35 60.64 o -5 6 1 189.45 227.07 31.45 o -4 6 1 22.92 69.86 17.46 o -3 6 1 1139.48 1129.16 34.27 o -2 6 1 5082.05 4808.82 62.58 o -1 6 1 4615.94 4538.16 90.45 o 0 6 1 3944.03 3968.64 70.85 o 1 6 1 1318.46 1263.12 38.57 o 2 6 1 2313.84 2640.20 42.24 o 3 6 1 5071.82 4901.17 64.71 o 4 6 1 5633.09 5599.61 95.06 o 5 6 1 3808.73 3620.01 106.60 o 6 6 1 883.48 897.93 50.51 o 7 6 1 189.44 172.61 38.03 o 8 6 1 19.15 -20.51 72.53 o -8 7 1 3.63 -1.21 77.83 o -7 7 1 16.02 -31.39 42.71 o -6 7 1 306.90 331.00 44.39 o -5 7 1 1439.13 1521.68 48.79 o -4 7 1 267.22 265.13 21.97 o -3 7 1 246.18 264.84 20.11 o -2 7 1 719.83 683.60 25.07 o -1 7 1 7264.56 8039.79 100.52 o 0 7 1 3240.30 3241.04 74.62 o 1 7 1 11247.87 11723.90 104.92 o 2 7 1 7575.32 8014.91 78.68 o 3 7 1 268.89 214.72 20.55 o 4 7 1 924.42 915.72 36.66 o 5 7 1 19.46 39.56 24.95 o 6 7 1 140.18 166.76 32.35 o 7 7 1 347.74 349.62 46.17 o 8 7 1 635.01 517.48 69.70 o -8 8 1 78.12 70.71 68.97 o -7 8 1 82.46 25.63 58.06 o -6 8 1 223.27 241.84 57.56 o -5 8 1 216.87 179.63 28.08 o -4 8 1 23.34 28.57 17.61 o -3 8 1 746.34 739.10 25.54 o -2 8 1 113.58 113.18 16.02 o -1 8 1 1349.74 1698.51 33.43 o 0 8 1 945.70 1087.15 31.69 o 1 8 1 138.87 178.85 19.56 o 2 8 1 73.34 55.62 15.08 o 3 8 1 165.21 166.85 20.73 o 4 8 1 241.89 224.93 25.81 o 5 8 1 325.54 317.58 32.00 o 6 8 1 50.52 78.09 48.28 o 7 8 1 27.73 -10.41 34.12 o 8 8 1 12.68 -4.43 49.38 o -8 9 1 41.10 -39.02 62.94 o -7 9 1 26.32 -5.19 56.24 o -6 9 1 744.82 778.39 98.38 o -5 9 1 579.93 608.89 63.96 o -4 9 1 140.26 190.15 25.52 o -3 9 1 416.08 431.93 21.13 o -2 9 1 0.89 6.76 15.71 o -1 9 1 531.36 576.32 22.72 o 0 9 1 1325.68 1610.31 37.81 o 1 9 1 4752.63 5014.68 61.49 o 2 9 1 963.41 971.53 29.56 o 3 9 1 61.47 72.14 23.69 o 4 9 1 1063.06 1095.96 40.85 o 5 9 1 2.21 -7.92 26.00 o 6 9 1 98.40 58.07 32.39 o 7 9 1 414.77 399.07 45.15 o 8 9 1 307.25 302.71 63.68 o -8 10 1 1075.57 1158.90 100.31 o -7 10 1 662.08 781.34 84.77 o -6 10 1 48.62 7.74 49.68 o -5 10 1 295.81 319.10 46.00 o -4 10 1 4.05 -17.20 19.70 o -3 10 1 164.50 169.13 18.73 o -2 10 1 1705.70 1622.31 38.19 o -1 10 1 4837.92 5067.06 60.87 o 0 10 1 3190.56 3352.69 54.48 o 1 10 1 4029.48 4266.33 65.31 o 2 10 1 111.81 144.56 17.23 o 3 10 1 4921.12 4986.35 68.79 o 4 10 1 4101.85 3860.05 67.19 o 5 10 1 246.74 301.63 33.71 o 6 10 1 534.90 528.43 42.36 o 7 10 1 254.08 208.75 42.43 o 8 10 1 14.74 13.86 66.04 o -8 11 1 15.06 -29.51 72.68 o -7 11 1 37.61 56.88 62.71 o -6 11 1 2702.31 2841.30 111.26 o -5 11 1 4359.89 4210.61 117.76 o -4 11 1 1482.19 1457.48 52.58 o -3 11 1 402.77 404.10 38.42 o -2 11 1 936.25 907.00 32.07 o -1 11 1 6.52 8.93 14.94 o 0 11 1 561.18 553.54 24.04 o 1 11 1 5736.94 5465.82 91.54 o 2 11 1 7128.17 6998.63 73.70 o 3 11 1 3571.76 3566.19 83.64 o 4 11 1 1102.77 1041.41 66.61 o 5 11 1 149.57 164.49 31.15 o 6 11 1 596.51 706.31 48.60 o 7 11 1 1759.27 1796.63 80.56 o 8 11 1 2148.55 2234.81 124.61 o -8 12 1 2109.28 2382.56 181.91 o -7 12 1 1036.52 1083.59 92.25 o -6 12 1 559.46 576.36 110.97 o -5 12 1 552.83 577.38 87.37 o -4 12 1 109.23 110.20 37.09 o -3 12 1 1709.62 1692.91 45.67 o -2 12 1 5256.50 5113.31 79.43 o -1 12 1 9677.56 10005.64 97.98 o 0 12 1 6787.90 6859.89 86.24 o 1 12 1 829.63 841.52 27.91 o 2 12 1 545.84 572.00 25.27 o 3 12 1 1881.84 1834.44 51.22 o 4 12 1 4896.09 4651.27 75.96 o 5 12 1 4666.90 4535.30 82.92 o 6 12 1 1833.88 1855.67 74.97 o 7 12 1 256.21 190.23 52.22 o 8 12 1 6.28 -43.86 69.52 o -8 13 1 161.65 122.01 75.09 o -7 13 1 1704.47 1697.60 139.30 o -6 13 1 1873.03 2030.04 102.39 o -5 13 1 2141.21 2320.52 94.92 o -4 13 1 5172.53 5370.17 82.98 o -3 13 1 2994.61 2922.69 58.39 o -2 13 1 47.30 59.40 19.70 o -1 13 1 1275.33 1325.38 45.42 o 0 13 1 2606.63 2747.37 68.99 o 1 13 1 2071.27 2004.92 50.28 o 2 13 1 3182.54 3200.19 52.44 o 3 13 1 4358.98 4327.50 76.77 o 4 13 1 2702.60 2696.32 97.32 o 5 13 1 92.82 48.20 36.07 o 6 13 1 1728.35 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