#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:43:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181281 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/59/2235956.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_2235956_Fobs loop_ _publ_author_name 'Du, Xi-Gang' 'Zhang, Jun' 'Li, Jia-Jia' _publ_section_title ; Poly[tetraaquabis(\m~4~-thiophene-2,5-dicarboxylato)(\m~2~-thiophene-2,5-dicarboxylato)dieuropium(III)] ; _journal_coeditor_code RK2364 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1024 _journal_volume 68 _journal_year 2012 _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 124.136 _cell_angle_gamma 90.000 _cell_length_a 25.3661 _cell_length_b 5.8326 _cell_length_c 19.0080 _exptl_crystal_F_000 1696.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file rk2364Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LIZH in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 547.88 _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 162064.11 148243.00 5111.24 o 6 0 0 136898.09 138324.63 4812.12 o 8 0 0 95908.75 96499.61 3476.97 o 10 0 0 40808.41 45045.81 2099.48 o 12 0 0 80086.73 84607.15 4077.14 o 14 0 0 66670.46 73947.95 4199.49 o 16 0 0 40119.38 44255.98 3023.43 o 18 0 0 43345.45 48026.59 3827.88 o 20 0 0 3434.78 3873.15 781.00 o 22 0 0 34389.33 38730.69 5247.46 o 24 0 0 148.98 195.23 121.27 o 26 0 0 13473.05 12842.33 2659.65 o 1 1 0 8283.00 7799.23 300.88 o 3 1 0 14859.03 14243.34 598.40 o 5 1 0 52424.26 52171.18 1260.91 o 7 1 0 70871.94 72539.03 1846.63 o 9 1 0 6088.88 6698.28 483.35 o 11 1 0 53233.74 56633.27 1850.62 o 13 1 0 1139.70 1455.86 168.21 o 15 1 0 3314.17 3813.56 421.92 o 17 1 0 2332.75 2612.49 347.51 o 19 1 0 5558.35 6402.81 650.89 o 21 1 0 229.14 240.09 75.59 o 23 1 0 17391.49 17331.50 1900.21 o 25 1 0 1461.60 1376.85 274.55 o 27 1 0 8177.62 5738.71 1064.02 o 0 2 0 26877.07 27432.93 882.92 o 2 2 0 9187.35 9744.83 470.51 o 4 2 0 23636.98 23426.68 716.27 o 6 2 0 11661.46 11748.97 486.35 o 8 2 0 49096.13 48492.81 1598.98 o 10 2 0 3370.63 4148.26 406.43 o 12 2 0 15695.83 17256.59 850.66 o 14 2 0 6568.89 6833.69 429.97 o 16 2 0 1215.05 1393.49 384.78 o 18 2 0 1252.38 1281.57 207.96 o 20 2 0 540.65 530.52 123.69 o 22 2 0 5622.59 5590.40 763.23 o 24 2 0 5563.08 4329.41 773.97 o 26 2 0 9229.16 7699.21 1368.79 o 1 3 0 120350.66 114657.45 3201.36 o 3 3 0 101754.09 95383.88 2681.10 o 5 3 0 25754.96 27108.49 1056.23 o 7 3 0 103813.30 98547.87 2932.27 o 9 3 0 1831.31 1681.29 192.13 o 11 3 0 33189.67 32369.03 1443.41 o 13 3 0 1216.96 1274.70 155.65 o 15 3 0 62792.70 63183.30 2983.10 o 17 3 0 54.22 115.55 81.34 o 19 3 0 35447.80 36358.21 2893.79 o 21 3 0 4740.45 4016.52 605.99 o 23 3 0 16169.52 16610.54 2319.32 o 25 3 0 2713.98 2494.37 529.75 o 0 4 0 27122.62 28346.07 1723.89 o 2 4 0 1441.18 1668.39 196.44 o 4 4 0 29027.64 16460.23 6233.48 o 6 4 0 1021.54 1025.88 156.04 o 8 4 0 40276.73 39988.27 1923.16 o 10 4 0 13195.33 13359.83 930.26 o 12 4 0 14717.92 14820.15 1307.51 o 14 4 0 7110.69 7835.65 841.53 o 16 4 0 3811.85 3431.77 521.03 o 18 4 0 1428.56 1192.06 195.39 o 20 4 0 6005.54 6030.00 924.19 o 22 4 0 8041.84 7554.69 962.91 o 1 5 0 2016.60 1948.69 250.45 o 3 5 0 3217.33 3003.99 400.62 o 5 5 0 2018.59 1924.53 240.67 o 7 5 0 17654.77 17966.27 1366.75 o 9 5 0 11055.91 11266.58 1293.00 o 11 5 0 3913.33 3492.24 400.33 o 13 5 0 1178.28 1000.15 183.46 o 15 5 0 65.10 118.16 98.55 o 17 5 0 93.43 168.26 98.11 o 19 5 0 2378.25 2308.16 619.55 o 0 6 0 80008.66 83117.08 2702.67 o 2 6 0 2289.04 1907.01 292.98 o 4 6 0 47100.56 50244.34 3857.51 o 6 6 0 9234.08 8438.65 852.62 o 8 6 0 16578.97 17217.87 2080.49 o 10 6 0 1915.00 1598.50 293.85 o 12 6 0 21115.77 20735.20 2823.69 o 14 6 0 10706.62 9380.98 1740.87 o 16 6 0 19671.24 17173.95 3162.41 o 1 7 0 2149.36 1849.40 432.41 o 3 7 0 7089.14 6765.27 1570.31 o 5 7 0 9210.70 7664.37 1804.30 o 7 7 0 9427.45 7279.37 1510.41 o 9 7 0 1122.79 911.75 217.95 o -27 1 1 4.57 98.05 95.96 o -25 1 1 22733.14 22055.85 2455.20 o -23 1 1 4243.06 4031.70 477.54 o -21 1 1 51509.91 54607.57 2283.17 o -19 1 1 5798.56 6762.82 705.36 o -17 1 1 30601.22 33800.41 1817.14 o -15 1 1 57576.77 63403.02 2570.74 o -13 1 1 41526.75 44149.68 1582.80 o -11 1 1 73350.63 78565.06 2484.49 o -9 1 1 24782.71 26159.63 848.93 o -7 1 1 28437.93 25948.21 717.23 o -5 1 1 1314.08 1201.49 110.85 o -3 1 1 137561.42 116552.89 2764.70 o 1 1 1 144473.23 115139.64 2521.30 o 3 1 1 156.84 352.05 50.30 o 5 1 1 5996.95 4399.79 308.39 o 7 1 1 6562.14 6434.52 462.37 o 9 1 1 116426.78 120515.42 3738.99 o 11 1 1 22516.36 24695.76 936.16 o 13 1 1 39908.09 41255.37 1732.61 o 15 1 1 36347.52 39798.20 2074.16 o 17 1 1 27396.61 28710.16 1512.25 o 19 1 1 13742.08 14375.80 1301.08 o 21 1 1 6019.44 5445.05 553.68 o 23 1 1 18773.98 18914.47 2579.42 o 25 1 1 3246.91 2379.52 687.04 o -26 2 1 14469.56 13545.61 1888.42 o -24 2 1 5527.78 5101.09 715.49 o -22 2 1 36340.07 37519.25 3555.23 o -20 2 1 12256.28 12708.51 1500.52 o -18 2 1 44249.13 45932.02 2321.81 o -16 2 1 11.51 84.16 51.09 o -14 2 1 90894.74 96882.32 3947.16 o -12 2 1 1519.78 1858.47 192.20 o -10 2 1 129520.62 130188.39 3817.06 o -8 2 1 26716.26 27852.54 842.34 o -6 2 1 65489.69 57633.57 1579.40 o -4 2 1 21494.83 21189.66 632.91 o -2 2 1 38612.08 36300.13 1319.49 o 0 2 1 42768.76 40340.71 969.23 o 2 2 1 96154.41 86596.54 1965.62 o 4 2 1 72573.71 69440.95 1593.78 o 6 2 1 9203.38 9135.83 679.46 o 8 2 1 118451.58 113807.80 3584.03 o 10 2 1 13550.44 13505.13 967.33 o 12 2 1 54289.30 54061.96 1968.97 o 14 2 1 1297.11 1409.33 151.00 o 16 2 1 77321.20 79841.39 4289.06 o 18 2 1 451.54 537.56 112.36 o 20 2 1 36170.73 36372.38 3508.33 o 22 2 1 5011.50 5137.73 620.36 o 24 2 1 21380.13 20873.35 2254.05 o -25 3 1 693.30 581.38 209.32 o -23 3 1 170.70 81.19 102.72 o -21 3 1 125.34 92.95 77.79 o -19 3 1 2238.76 2084.48 293.09 o -17 3 1 152.34 233.48 69.37 o -15 3 1 147.95 130.94 75.02 o -13 3 1 1628.35 1443.39 183.74 o -11 3 1 2265.09 2581.51 337.11 o -9 3 1 1969.32 1966.13 209.84 o -7 3 1 110.24 116.08 43.91 o -5 3 1 327.12 402.10 61.30 o -3 3 1 5885.13 6968.78 680.66 o -1 3 1 397.84 540.63 67.52 o 1 3 1 7198.89 8196.96 445.26 o 3 3 1 361.87 422.28 70.49 o 5 3 1 975.49 1147.10 143.98 o 7 3 1 2450.53 3228.53 345.90 o 9 3 1 107.59 164.64 68.83 o 11 3 1 8199.60 8677.52 1022.29 o 13 3 1 290.39 444.32 126.30 o 15 3 1 730.93 595.33 114.86 o 17 3 1 665.89 552.07 137.10 o 19 3 1 645.24 446.78 125.45 o 21 3 1 100.78 143.37 114.93 o 23 3 1 7.62 55.01 112.05 o -22 4 1 22045.78 19080.76 3126.33 o -20 4 1 3577.19 3394.11 490.67 o -18 4 1 21841.21 22055.61 1895.29 o -16 4 1 2455.85 2059.37 300.62 o -14 4 1 43502.17 43403.68 2446.54 o -12 4 1 1119.14 1177.42 162.87 o -10 4 1 28203.17 28509.97 1977.25 o -8 4 1 2062.28 2219.51 254.16 o -6 4 1 52095.68 52812.05 2239.26 o -4 4 1 6389.48 4788.19 1137.51 o -2 4 1 22560.21 23896.57 1054.50 o 0 4 1 11135.53 11272.14 787.19 o 2 4 1 64699.34 60298.54 3387.60 o 4 4 1 29347.46 30874.38 1381.43 o 6 4 1 14623.83 15457.64 1228.39 o 8 4 1 89856.25 89666.59 4128.46 o 10 4 1 9593.97 10712.22 1304.88 o 12 4 1 28742.55 29904.95 1934.64 o 14 4 1 127.59 179.48 89.45 o 16 4 1 52136.43 52258.10 3745.50 o 18 4 1 398.72 314.23 104.97 o 20 4 1 25837.99 25769.11 2841.12 o 22 4 1 1799.04 1393.26 314.70 o -21 5 1 16540.56 15787.91 3048.55 o -19 5 1 3409.70 3144.87 612.55 o -17 5 1 19146.98 18304.69 2170.26 o -15 5 1 19762.12 19996.65 1567.47 o -13 5 1 12030.90 11482.86 1516.44 o -11 5 1 27087.76 29071.58 1760.65 o -9 5 1 9726.39 9441.70 922.06 o -7 5 1 30580.44 7136.88 11810.55 o -5 5 1 5133.35 4020.12 1048.32 o -3 5 1 36028.29 36901.57 2101.85 o -1 5 1 26.35 135.66 48.44 o 1 5 1 38754.97 39326.09 1878.31 o 3 5 1 188.71 207.90 69.58 o 5 5 1 42693.64 39625.08 4145.21 o 7 5 1 5700.44 5377.11 487.22 o 9 5 1 31076.77 32389.18 1884.81 o 11 5 1 7259.08 7410.50 800.88 o 13 5 1 35459.14 34483.86 2031.35 o 15 5 1 14139.32 14265.18 1326.60 o 17 5 1 11832.16 10925.22 1479.06 o 19 5 1 12434.29 11376.97 2156.93 o -16 6 1 52.45 31.16 84.90 o -14 6 1 1680.24 1324.39 362.08 o -12 6 1 64.73 87.70 73.08 o -10 6 1 1174.93 1244.87 241.95 o -8 6 1 298.07 221.39 105.63 o -6 6 1 1778.07 1758.41 315.45 o -4 6 1 5506.78 5460.33 819.58 o -2 6 1 695.10 684.70 136.35 o 0 6 1 2302.05 1942.00 285.70 o 2 6 1 207.37 208.48 85.92 o 4 6 1 992.36 1030.92 151.97 o 6 6 1 1083.34 902.19 149.71 o 8 6 1 563.47 494.19 127.56 o 10 6 1 253.24 215.99 93.32 o 12 6 1 3236.51 2706.64 616.58 o 14 6 1 314.38 162.91 85.91 o -11 7 1 1746.36 1477.31 289.14 o -9 7 1 2861.51 2232.07 744.88 o -7 7 1 9087.30 7193.60 1359.76 o -5 7 1 2889.03 2073.57 497.47 o -3 7 1 9177.10 8341.81 1580.73 o -1 7 1 8.27 22.48 135.28 o 1 7 1 17473.14 18211.24 3417.80 o 3 7 1 50.40 65.78 100.64 o 5 7 1 8305.00 6978.40 1381.57 o 7 7 1 741.63 512.07 138.45 o 9 7 1 19788.22 16375.75 3259.59 o -28 0 2 30923.22 25940.95 10418.92 o -26 0 2 2590.52 1913.22 491.45 o -24 0 2 24392.87 26445.63 2739.88 o -22 0 2 3885.18 4145.07 656.97 o -20 0 2 26503.99 31362.57 2393.53 o -18 0 2 1964.48 2285.57 408.70 o -16 0 2 36724.27 40562.79 2463.42 o -14 0 2 57988.41 62668.86 3054.35 o -12 0 2 204320.50 207092.58 10704.55 o -10 0 2 76042.73 76017.00 2809.56 o -8 0 2 58449.90 59477.08 4039.16 o -6 0 2 158621.06 141648.81 10222.78 o -4 0 2 19921.25 19693.43 595.74 o 0 0 2 3594.10 3317.37 363.56 o 2 0 2 292118.53 235241.72 12654.10 o 4 0 2 204095.77 202708.64 10932.40 o 6 0 2 152430.16 148555.05 5194.81 o 8 0 2 8494.53 9180.45 1121.73 o 10 0 2 131312.97 136136.70 6313.07 o 12 0 2 36863.05 39087.39 2310.21 o 14 0 2 22255.48 24491.43 1577.85 o 16 0 2 15967.65 17541.52 2018.95 o 18 0 2 69535.34 73449.16 5299.15 o 20 0 2 19583.63 21184.71 2951.22 o 22 0 2 11240.37 9912.78 1986.37 o 24 0 2 46005.72 44597.72 8701.61 o -27 1 2 1030.05 889.54 235.85 o -25 1 2 825.84 787.16 285.17 o -23 1 2 11596.60 11644.43 1334.16 o -21 1 2 27169.37 30264.09 1727.65 o -19 1 2 3581.27 4181.16 633.09 o -17 1 2 17757.96 20359.08 1418.68 o -15 1 2 9552.80 10603.42 655.03 o -13 1 2 36536.49 39139.84 1384.88 o -11 1 2 2917.58 3614.65 431.37 o -9 1 2 45851.22 48739.44 1290.59 o -7 1 2 8951.73 9540.52 511.56 o -5 1 2 33426.89 31422.65 963.46 o -1 1 2 84955.95 71041.57 1332.77 o 1 1 2 49161.01 45080.19 1026.48 o 3 1 2 21125.33 22378.29 601.55 o 5 1 2 3624.84 3396.04 255.33 o 7 1 2 7827.76 8049.56 691.53 o 9 1 2 1236.11 1028.90 118.48 o 11 1 2 20684.11 21475.99 848.27 o 13 1 2 19980.97 21039.52 1005.83 o 15 1 2 2083.82 2263.79 211.98 o 17 1 2 20451.04 21837.18 1807.67 o 19 1 2 264.52 204.62 67.95 o 21 1 2 4472.88 4823.20 983.20 o 23 1 2 1949.34 1459.43 296.41 o 25 1 2 5953.06 5238.83 681.65 o -26 2 2 212.34 127.87 99.64 o -24 2 2 8076.07 6777.46 1076.15 o -22 2 2 406.25 401.55 134.04 o -20 2 2 26177.74 27438.38 2297.49 o -18 2 2 1727.89 1529.23 246.79 o -16 2 2 1709.62 1709.90 200.85 o -14 2 2 34591.04 37757.14 1578.20 o -12 2 2 1616.67 1629.41 186.88 o -10 2 2 1249.79 997.21 99.99 o -8 2 2 26814.68 26428.87 802.99 o -6 2 2 64433.26 62826.23 1647.57 o -4 2 2 25743.73 25392.82 731.02 o -2 2 2 71356.50 68272.09 1574.78 o 0 2 2 2719.29 3035.84 247.27 o 2 2 2 7969.06 6638.61 406.06 o 4 2 2 2895.13 2844.19 296.51 o 6 2 2 6001.59 6130.04 419.44 o 8 2 2 97.61 117.00 51.29 o 10 2 2 29492.21 31572.13 1499.86 o 12 2 2 211.17 212.24 75.36 o 14 2 2 11906.50 12885.39 1016.38 o 16 2 2 12621.65 14364.27 1094.03 o 18 2 2 3235.06 3468.69 425.03 o 20 2 2 1359.46 1461.39 246.84 o 22 2 2 388.40 235.90 96.44 o 24 2 2 7796.91 6099.55 1088.13 o -25 3 2 12513.37 11387.33 1886.88 o -23 3 2 593.33 649.78 127.52 o -21 3 2 22383.51 22652.05 2336.60 o -19 3 2 5909.23 5609.76 571.83 o -17 3 2 27773.49 27411.16 1616.68 o -15 3 2 4116.21 4214.73 447.71 o -13 3 2 148157.16 144791.75 5868.24 o -11 3 2 1302.37 1346.42 152.25 o -9 3 2 113928.23 105012.73 4274.21 o -7 3 2 39764.06 41681.27 1473.81 o -3 3 2 32059.17 34862.45 1229.61 o -1 3 2 111447.54 109452.06 3065.66 o 1 3 2 32703.64 32673.53 1002.81 o 3 3 2 114452.59 105537.45 3124.44 o 5 3 2 98183.53 94559.77 3198.71 o 7 3 2 11787.37 12154.77 1207.87 o 9 3 2 54752.77 52741.83 2271.08 o 11 3 2 2269.27 2626.33 309.49 o 13 3 2 26435.58 27929.03 1536.20 o 15 3 2 16.52 93.38 74.59 o 17 3 2 51034.93 52519.89 3624.33 o 19 3 2 451.36 432.37 107.83 o 21 3 2 27152.64 24239.46 3132.68 o 23 3 2 3911.57 3020.44 582.46 o -24 4 2 12873.04 9807.55 2247.02 o -22 4 2 128.98 119.94 110.98 o -20 4 2 15348.05 13668.41 1770.38 o -18 4 2 7387.69 7171.55 833.23 o -16 4 2 11932.80 11965.88 944.74 o -14 4 2 19374.58 20012.61 1497.28 o -12 4 2 1773.94 1683.57 263.49 o -10 4 2 13973.14 13909.54 881.72 o -8 4 2 20001.62 20788.44 1499.81 o -4 4 2 7844.48 7709.33 582.06 o -2 4 2 37591.02 40800.80 1531.69 o 0 4 2 4406.84 4960.69 540.21 o 2 4 2 28203.32 28975.75 1161.02 o 4 4 2 417.91 444.81 87.71 o 6 4 2 4027.86 4815.93 422.28 o 8 4 2 41.88 67.06 61.59 o 10 4 2 17632.51 17958.88 1362.20 o 12 4 2 102.07 150.31 70.25 o 14 4 2 29059.73 29292.70 2633.45 o 16 4 2 4891.70 4887.81 498.55 o 18 4 2 4062.10 3406.78 512.67 o 20 4 2 6145.19 4967.35 950.24 o -21 5 2 5030.68 4155.22 897.57 o -19 5 2 2235.70 1945.24 311.33 o -17 5 2 7008.17 6351.58 882.45 o -15 5 2 520.93 440.43 113.03 o -13 5 2 6126.72 5590.65 828.93 o -11 5 2 0.35 102.21 51.88 o -9 5 2 1938.54 530.14 754.15 o -7 5 2 2091.85 1258.14 665.79 o -5 5 2 44169.04 45817.59 2597.10 o -3 5 2 1000.66 1081.82 147.33 o -1 5 2 4669.88 4530.64 573.13 o 1 5 2 18994.34 18590.30 968.49 o 3 5 2 50.67 60.62 48.80 o 5 5 2 4506.58 4541.63 565.45 o 7 5 2 2410.41 2491.67 355.99 o 9 5 2 2905.15 3003.52 452.40 o 11 5 2 6537.11 6556.34 742.09 o 13 5 2 84.78 107.78 84.11 o 15 5 2 504.03 439.44 103.68 o 17 5 2 7779.81 7285.42 1220.24 o -16 6 2 16902.50 15135.05 2872.40 o -14 6 2 8516.30 8065.30 894.42 o -12 6 2 40381.52 39051.31 3808.97 o -10 6 2 28749.43 28407.25 2059.78 o -8 6 2 13684.62 14456.32 2105.24 o -6 6 2 47149.95 49651.91 4209.68 o -4 6 2 3796.95 4031.10 576.33 o -2 6 2 36382.63 36154.73 3501.62 o 0 6 2 4102.41 3982.83 677.92 o 2 6 2 50979.63 55723.83 3725.84 o 4 6 2 468.73 402.32 120.81 o 6 6 2 47683.91 48651.66 3006.15 o 8 6 2 4822.20 4452.20 527.85 o 10 6 2 23875.57 22861.72 2758.90 o 12 6 2 10003.05 8663.54 1516.67 o 14 6 2 6286.65 5536.13 875.64 o -11 7 2 1504.95 1094.89 275.47 o -9 7 2 10489.89 9475.32 1340.71 o -7 7 2 115.61 91.02 111.99 o -5 7 2 17273.04 14226.99 3104.59 o -3 7 2 6402.17 5503.41 1154.57 o -1 7 2 10223.79 9481.43 2205.36 o 1 7 2 7581.56 6198.57 1659.84 o 3 7 2 2036.32 1547.72 375.71 o 5 7 2 5274.85 4444.18 1229.29 o 7 7 2 3171.22 2900.32 363.55 o -29 1 3 10.15 111.80 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