#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/03/2220357.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_2220357_Fobs loop_ _publ_author_name 'Zhang, Chao-Yan' 'Gao, Qian' 'Cui, Yue' 'Xie, Ya-Bo' _publ_section_title ; Tetraaquahexakis(\m~2~-quinoline-4-carboxylato)diyttrium(III) dihydrate ; _journal_coeditor_code SU2081 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1631 _journal_page_last m1632 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.029 _cell_angle_gamma 90.000 _cell_length_a 11.6230 _cell_length_b 16.3614 _cell_length_c 15.3124 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file su2081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P 21/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 428.61 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 2631.72 2637.49 10.65 o 4 0 0 8028.23 7740.31 26.62 o 6 0 0 17021.74 18441.15 811.13 o 8 0 0 485.38 493.42 35.50 o 10 0 0 277.99 275.11 60.35 o 12 0 0 1330.26 1265.50 62.12 o 2 1 0 2318.80 2318.21 35.50 o 5 1 0 299.67 271.45 13.31 o 6 1 0 13290.70 14671.28 456.15 o 7 1 0 87.82 123.58 31.95 o 8 1 0 35.64 48.06 24.45 o 9 1 0 163.49 195.24 31.23 o 10 1 0 494.69 411.36 39.72 o 11 1 0 52.55 42.68 41.19 o 12 1 0 184.40 156.86 40.13 o 13 1 0 168.55 210.71 59.64 o 1 2 0 1319.60 1337.80 12.33 o 2 2 0 603.00 616.58 11.09 o 3 2 0 40462.31 47294.62 293.74 o 4 2 0 1812.75 1753.40 15.21 o 5 2 0 3525.79 3522.99 56.80 o 7 2 0 1072.31 1073.95 22.88 o 8 2 0 645.69 675.32 25.20 o 9 2 0 77.40 76.52 38.81 o 10 2 0 904.86 868.89 37.20 o 11 2 0 83.60 75.16 44.98 o 12 2 0 1405.32 1305.37 119.36 o 13 2 0 113.71 102.62 55.05 o 1 3 0 248.81 260.03 7.53 o 3 3 0 3217.20 3086.64 117.14 o 5 3 0 414.08 383.68 13.70 o 6 3 0 1325.36 1377.94 19.04 o 7 3 0 572.38 565.05 20.93 o 8 3 0 978.14 950.51 32.84 o 9 3 0 6062.26 5913.87 118.03 o 10 3 0 367.33 368.93 39.35 o 11 3 0 5.11 36.96 43.29 o 12 3 0 1.68 18.40 63.54 o 13 3 0 493.17 535.22 49.90 o 0 4 0 337.76 341.85 7.99 o 1 4 0 872.93 852.02 14.39 o 2 4 0 641.19 611.59 14.77 o 3 4 0 27.46 34.91 11.11 o 4 4 0 87.74 61.73 19.96 o 5 4 0 6076.89 6112.68 121.58 o 6 4 0 8387.78 9075.84 97.62 o 7 4 0 941.72 885.46 23.39 o 8 4 0 855.27 854.91 26.46 o 9 4 0 1042.56 1040.01 31.74 o 10 4 0 721.90 675.30 63.69 o 11 4 0 377.54 325.23 46.39 o 12 4 0 466.52 481.78 55.75 o 13 4 0 135.68 132.67 51.80 o 1 5 0 718.31 779.18 10.04 o 2 5 0 438.31 381.28 17.91 o 3 5 0 4548.96 4592.39 141.99 o 4 5 0 6328.44 6270.70 43.18 o 5 5 0 1164.46 1295.67 18.88 o 6 5 0 820.93 940.74 21.47 o 7 5 0 989.52 1052.30 39.94 o 8 5 0 420.31 410.34 24.86 o 9 5 0 837.02 848.94 102.94 o 10 5 0 1060.56 996.56 91.41 o 11 5 0 142.59 137.91 45.98 o 12 5 0 107.60 120.10 53.85 o 0 6 0 956.60 1007.86 21.30 o 1 6 0 1923.90 1914.34 27.51 o 2 6 0 39.38 49.59 11.09 o 3 6 0 623.60 609.65 29.82 o 4 6 0 79.97 71.97 26.00 o 5 6 0 6755.08 7130.45 57.68 o 6 6 0 5492.45 5545.73 167.73 o 7 6 0 1982.59 1923.89 55.02 o 8 6 0 44.15 86.42 23.31 o 9 6 0 114.08 79.87 47.92 o 10 6 0 17.41 -9.64 29.82 o 11 6 0 488.47 485.85 54.07 o 12 6 0 65.96 111.50 41.92 o 1 7 0 170.33 148.26 14.07 o 2 7 0 12183.07 12182.00 121.58 o 3 7 0 4222.73 4145.22 40.82 o 4 7 0 13574.69 13804.91 339.89 o 5 7 0 34.34 29.29 21.34 o 6 7 0 1.57 10.38 27.58 o 7 7 0 1159.77 1133.40 74.55 o 8 7 0 4568.59 4755.35 116.26 o 9 7 0 1475.58 1388.02 65.67 o 10 7 0 2357.30 2633.94 136.67 o 11 7 0 17.81 97.40 39.94 o 12 7 0 54.25 9.93 49.28 o 1 8 0 2883.96 2784.81 25.55 o 2 8 0 44.19 61.48 15.30 o 3 8 0 341.01 326.77 27.85 o 4 8 0 246.20 252.75 26.27 o 5 8 0 2101.94 2074.69 75.43 o 6 8 0 13.47 16.38 32.84 o 7 8 0 2243.46 2251.81 141.99 o 8 8 0 174.67 183.40 28.06 o 9 8 0 69.52 30.76 33.36 o 10 8 0 0.43 5.80 39.05 o 11 8 0 1123.00 1208.70 88.74 o 12 8 0 1.10 1.27 63.69 o 1 9 0 0.47 14.00 20.96 o 2 9 0 8199.14 8075.32 33.79 o 3 9 0 210.55 215.75 23.19 o 4 9 0 4076.48 3939.96 97.62 o 5 9 0 7.53 1.36 31.54 o 6 9 0 405.29 363.98 39.05 o 7 9 0 5.97 55.89 29.29 o 8 9 0 2033.30 2342.86 53.25 o 9 9 0 102.49 20.19 66.56 o 10 9 0 864.72 722.75 90.52 o 11 9 0 118.17 32.99 66.98 o 0 10 0 1349.82 1331.32 18.83 o 1 10 0 5186.32 5170.83 55.59 o 2 10 0 105.75 88.15 36.39 o 3 10 0 687.54 643.78 26.44 o 4 10 0 253.01 225.17 31.30 o 5 10 0 1448.37 1458.30 52.00 o 6 10 0 588.85 547.51 24.43 o 7 10 0 1779.95 1737.25 78.10 o 8 10 0 176.31 161.52 28.58 o 9 10 0 148.75 146.76 33.78 o 10 10 0 35.66 -42.69 47.03 o 11 10 0 296.40 170.39 42.60 o 1 11 0 20.46 3.35 26.17 o 2 11 0 2475.51 2515.89 82.53 o 3 11 0 1014.84 1009.70 45.15 o 4 11 0 730.10 733.92 52.88 o 5 11 0 172.47 207.95 50.58 o 6 11 0 117.23 118.11 59.13 o 7 11 0 166.36 142.06 28.87 o 8 11 0 1002.46 1096.88 63.90 o 9 11 0 302.49 248.31 119.81 o 10 11 0 286.06 231.35 77.21 o 0 12 0 1467.30 1507.69 26.62 o 1 12 0 3725.08 3649.25 44.52 o 2 12 0 63.36 69.88 33.61 o 3 12 0 888.54 880.73 41.92 o 4 12 0 482.76 499.32 42.60 o 5 12 0 855.67 927.87 86.08 o 6 12 0 588.89 533.08 62.04 o 7 12 0 1478.15 1229.98 126.90 o 8 12 0 18.99 78.10 30.46 o 9 12 0 201.38 192.58 60.99 o 10 12 0 31.72 31.02 32.87 o 1 13 0 1914.43 1925.45 39.07 o 2 13 0 1356.38 1325.75 51.53 o 3 13 0 255.75 282.47 37.89 o 4 13 0 1976.16 2004.60 45.49 o 5 13 0 167.89 147.54 47.59 o 6 13 0 80.27 43.67 38.26 o 7 13 0 697.96 522.48 107.38 o 8 13 0 449.66 319.59 83.42 o 9 13 0 387.58 365.91 58.34 o 0 14 0 533.10 573.15 26.96 o 1 14 0 1433.51 1482.03 47.25 o 2 14 0 269.95 270.20 46.45 o 3 14 0 6.79 21.07 37.94 o 4 14 0 315.46 309.08 46.95 o 5 14 0 312.08 336.29 73.66 o 6 14 0 1372.10 1434.95 78.98 o 7 14 0 56.64 65.99 45.18 o 8 14 0 29.87 16.75 32.32 o 9 14 0 18.42 11.50 41.67 o 1 15 0 45.66 51.56 46.95 o 2 15 0 14.96 -21.17 35.07 o 3 15 0 3876.69 4143.52 99.39 o 4 15 0 12.67 4.01 38.85 o 5 15 0 116.54 98.01 31.71 o 6 15 0 268.81 211.57 81.55 o 7 15 0 15.97 6.38 35.05 o 8 15 0 187.11 135.57 63.01 o 0 16 0 2174.37 2309.32 78.10 o 1 16 0 308.75 315.71 46.95 o 2 16 0 734.81 741.67 53.33 o 3 16 0 104.01 138.60 52.13 o 4 16 0 963.59 938.09 65.45 o 5 16 0 236.21 284.54 66.56 o 6 16 0 1344.84 1423.02 58.88 o 7 16 0 470.81 367.60 72.77 o 1 17 0 287.36 306.15 54.79 o 2 17 0 1.78 -5.13 46.34 o 3 17 0 1604.79 1704.45 43.29 o 4 17 0 1.97 -26.58 49.82 o 5 17 0 61.42 28.05 63.10 o 6 17 0 1.01 -1.86 64.55 o 0 18 0 1144.58 1235.33 53.25 o 1 18 0 2.75 5.77 55.86 o 2 18 0 207.41 263.25 67.03 o 3 18 0 0.71 11.35 61.42 o 4 18 0 228.41 262.96 57.01 o 5 18 0 11.79 31.09 65.17 o 1 19 0 424.53 454.54 68.23 o 2 19 0 96.28 149.86 54.16 o -13 0 1 66.62 88.74 60.35 o -11 0 1 265.94 287.53 72.77 o -9 0 1 479.43 493.42 40.82 o -7 0 1 691.84 676.23 40.82 o -5 0 1 707.58 669.14 30.17 o 3 0 1 75079.80 85184.28 1883.16 o 5 0 1 86.25 110.04 19.52 o 7 0 1 4701.27 4770.92 37.27 o 9 0 1 10530.05 10986.60 315.93 o 11 0 1 4.40 12.42 65.67 o 13 0 1 461.23 402.90 106.49 o -13 1 1 19.82 60.63 54.08 o -12 1 1 1477.85 1521.03 102.28 o -11 1 1 88.62 110.04 39.40 o -10 1 1 115.05 139.77 45.31 o -9 1 1 166.97 174.60 36.88 o -8 1 1 695.39 693.98 41.43 o -7 1 1 236.19 209.07 23.65 o -6 1 1 17009.60 17735.15 386.25 o -5 1 1 515.93 509.37 16.63 o -4 1 1 963.35 921.22 23.31 o -3 1 1 27935.15 32829.19 206.78 o -2 1 1 2636.22 2645.50 39.94 o 3 1 1 183703.33 205597.36 434.85 o 4 1 1 7897.75 7570.85 25.92 o 5 1 1 1262.37 1218.02 20.15 o 7 1 1 112.29 153.12 43.48 o 8 1 1 344.27 355.44 24.26 o 9 1 1 155.84 292.23 101.17 o 10 1 1 1997.12 1987.74 71.69 o 11 1 1 1.93 3.55 32.63 o 12 1 1 502.32 522.34 69.65 o 13 1 1 159.66 104.03 62.07 o -13 2 1 203.74 211.72 59.64 o -12 2 1 7.66 26.17 49.56 o -11 2 1 62.26 55.25 42.36 o -10 2 1 343.97 382.18 58.57 o -9 2 1 3145.11 3230.55 82.93 o -8 2 1 460.73 465.30 38.14 o -7 2 1 503.96 503.02 27.27 o -6 2 1 3224.26 3504.98 103.83 o -5 2 1 2392.86 2318.79 25.79 o -4 2 1 2222.90 2225.30 37.09 o -3 2 1 22551.38 25646.53 500.52 o -2 2 1 625.64 647.87 15.74 o -1 2 1 4483.57 5044.07 69.85 o 1 2 1 1139.86 1163.59 26.62 o 2 2 1 2975.75 3044.23 48.81 o 3 2 1 8054.45 7881.62 39.94 o 4 2 1 7394.16 7044.93 95.84 o 5 2 1 321.46 306.02 18.64 o 6 2 1 46.39 89.36 31.06 o 7 2 1 464.98 478.87 19.42 o 8 2 1 458.89 420.07 24.62 o 9 2 1 92.93 198.40 78.98 o 10 2 1 415.93 388.70 35.44 o 11 2 1 7.64 19.92 60.98 o 12 2 1 1007.41 876.90 65.54 o -13 3 1 187.71 197.31 67.60 o -12 3 1 547.60 517.05 62.61 o -11 3 1 426.53 442.24 32.19 o -10 3 1 807.57 817.97 72.59 o -9 3 1 15.89 24.06 27.72 o -8 3 1 278.55 277.25 26.27 o -7 3 1 689.85 658.83 21.30 o -6 3 1 9814.65 9862.09 61.23 o -5 3 1 2031.09 2013.09 15.88 o -4 3 1 82.59 69.96 13.13 o -3 3 1 5042.36 5270.61 28.00 o -2 3 1 2905.89 2811.83 19.35 o -1 3 1 3498.16 3440.65 47.03 o 0 3 1 23554.79 26476.05 189.03 o 1 3 1 2598.58 2364.45 71.00 o 2 3 1 1250.55 1214.71 11.81 o 3 3 1 46.36 47.34 9.35 o 4 3 1 1111.88 1001.48 22.19 o 5 3 1 8565.61 8853.83 187.25 o 6 3 1 396.00 457.82 20.79 o 7 3 1 718.66 685.42 24.93 o 8 3 1 349.01 385.03 24.95 o 9 3 1 583.17 553.97 31.17 o 10 3 1 655.11 655.76 36.86 o 11 3 1 64.59 44.77 36.51 o 12 3 1 333.99 322.77 75.38 o -13 4 1 204.44 169.97 49.90 o -12 4 1 68.06 44.37 42.60 o -11 4 1 202.30 186.43 47.55 o -10 4 1 1586.29 1529.34 105.42 o -9 4 1 3809.04 3938.07 82.61 o -8 4 1 1030.05 1054.64 21.68 o -7 4 1 975.72 965.29 18.01 o -6 4 1 0.13 7.64 20.00 o -5 4 1 666.74 674.33 6.83 o -4 4 1 1790.08 1715.16 44.37 o -3 4 1 10384.15 10727.70 148.63 o -2 4 1 605.70 531.11 16.91 o -1 4 1 112.07 118.92 8.09 o 0 4 1 7589.21 7765.54 57.46 o 1 4 1 606.62 589.48 10.61 o 2 4 1 1099.07 1039.38 19.42 o 3 4 1 2037.45 1939.44 24.85 o 4 4 1 8058.35 8397.21 48.81 o 5 4 1 695.51 694.64 23.07 o 6 4 1 168.07 189.74 32.84 o 7 4 1 924.13 904.76 26.27 o 8 4 1 397.07 377.53 29.29 o 9 4 1 1688.77 1593.38 35.74 o 10 4 1 523.55 493.15 35.96 o 11 4 1 160.07 114.34 41.97 o 12 4 1 387.70 306.90 68.90 o -13 5 1 251.00 251.98 66.86 o -12 5 1 615.51 628.72 40.08 o -11 5 1 1238.50 1231.65 68.72 o -10 5 1 640.41 611.19 50.22 o -9 5 1 88.43 95.84 28.40 o -8 5 1 343.75 349.65 24.85 o -7 5 1 1124.86 1110.11 39.05 o -6 5 1 3204.56 3274.75 91.41 o -5 5 1 1437.85 1363.92 34.50 o -4 5 1 53.77 66.08 15.74 o -3 5 1 282.40 273.70 18.70 o -2 5 1 1925.57 1996.27 22.00 o -1 5 1 2096.27 2030.67 19.18 o 0 5 1 180.42 172.08 11.81 o 1 5 1 191.18 171.32 13.92 o 2 5 1 1092.86 1057.95 24.85 o 3 5 1 645.28 617.43 17.75 o 4 5 1 50.68 63.90 13.81 o 5 5 1 4798.57 5162.58 78.10 o 6 5 1 2640.65 2678.28 25.93 o 7 5 1 782.26 855.93 26.25 o 8 5 1 100.88 102.59 25.40 o 9 5 1 108.11 92.47 31.67 o 10 5 1 167.45 190.86 33.06 o 11 5 1 699.56 659.35 102.06 o 12 5 1 659.84 688.34 102.94 o -12 6 1 42.13 59.49 41.36 o -11 6 1 257.93 288.01 41.93 o -10 6 1 980.90 1167.33 71.00 o -9 6 1 637.77 782.84 82.53 o -8 6 1 1006.87 971.94 50.58 o -7 6 1 231.83 247.67 32.56 o -6 6 1 2868.54 3031.31 26.62 o -5 6 1 4995.93 5280.62 71.00 o -4 6 1 6137.79 6108.46 60.47 o -3 6 1 7204.89 6957.61 111.82 o -2 6 1 8593.56 7904.83 42.60 o -1 6 1 1240.80 1279.26 25.01 o 0 6 1 2943.55 3114.61 16.02 o 1 6 1 936.08 793.23 27.51 o 2 6 1 2624.63 2481.51 60.35 o 3 6 1 4158.42 4312.22 85.19 o 4 6 1 11267.61 11001.85 144.65 o 5 6 1 146.99 167.81 25.53 o 6 6 1 32.34 44.98 19.96 o 7 6 1 1936.72 1820.83 111.82 o 8 6 1 2238.99 2243.59 123.36 o 9 6 1 1271.63 1266.51 45.26 o 10 6 1 1637.38 1639.72 67.45 o 11 6 1 2.21 -12.48 38.69 o 12 6 1 9.25 57.59 57.69 o -12 7 1 6.97 17.60 50.55 o -11 7 1 531.46 452.35 47.26 o -10 7 1 56.13 61.48 51.47 o -9 7 1 15.47 7.42 24.85 o -8 7 1 217.60 210.56 22.00 o -7 7 1 796.41 797.13 72.77 o -6 7 1 23.06 23.31 22.59 o -5 7 1 4535.13 4464.88 108.27 o -4 7 1 209.18 206.98 26.65 o -3 7 1 2940.75 3098.86 29.81 o -2 7 1 788.02 858.95 18.70 o -1 7 1 9058.17 9356.52 108.27 o 0 7 1 110.11 87.20 22.59 o 1 7 1 4524.17 4452.98 26.46 o 2 7 1 1054.01 1113.52 24.19 o 3 7 1 2177.56 2221.61 39.52 o 4 7 1 95.74 43.72 55.02 o 5 7 1 1735.66 1807.73 25.25 o 6 7 1 232.13 201.31 19.42 o 7 7 1 2381.84 2418.80 74.55 o 8 7 1 25.00 16.58 38.16 o 9 7 1 96.14 34.38 62.12 o 10 7 1 3.04 -11.97 36.67 o 11 7 1 1146.31 1094.66 94.96 o 12 7 1 158.59 279.61 108.27 o -12 8 1 87.45 136.19 71.22 o -11 8 1 161.00 170.17 39.16 o -9 8 1 111.75 87.18 24.95 o -8 8 1 3577.46 3812.47 97.62 o -7 8 1 631.95 555.49 103.83 o -6 8 1 512.89 436.86 38.16 o -5 8 1 1051.46 1115.87 31.99 o -4 8 1 12123.28 12241.31 309.72 o -3 8 1 3301.84 3540.78 36.53 o -2 8 1 24936.98 27943.95 142.99 o -1 8 1 559.44 620.48 21.72 o 0 8 1 3389.06 3556.15 40.01 o 1 8 1 34.17 44.73 18.70 o 2 8 1 9764.59 9830.36 67.22 o 3 8 1 227.18 248.73 23.19 o 4 8 1 5196.54 5070.51 102.94 o 5 8 1 166.91 171.31 24.86 o 6 8 1 336.74 342.50 24.26 o 7 8 1 248.23 221.43 37.41 o 8 8 1 1643.99 1668.50 149.98 o 9 8 1 4.71 -32.59 50.58 o 10 8 1 1466.12 1426.85 115.37 o 11 8 1 63.09 84.69 38.34 o -11 9 1 438.12 453.41 82.53 o -10 9 1 52.83 29.42 36.39 o -9 9 1 0.49 13.25 25.25 o -8 9 1 322.88 251.87 38.16 o -7 9 1 1410.76 1289.43 108.27 o -6 9 1 201.93 176.65 28.22 o -5 9 1 3815.29 3808.57 93.18 o -4 9 1 196.72 203.89 25.10 o -3 9 1 221.68 225.41 44.37 o -2 9 1 435.96 465.74 24.73 o -1 9 1 4713.68 4541.22 38.69 o 0 9 1 2329.19 2489.34 44.37 o 1 9 1 5038.47 4912.18 57.68 o 2 9 1 595.22 613.50 23.31 o 3 9 1 6.74 20.32 25.01 o 4 9 1 356.01 366.10 29.47 o 5 9 1 548.06 603.13 47.03 o 6 9 1 393.68 386.58 37.27 o 7 9 1 1950.05 1913.73 72.77 o 8 9 1 150.73 163.68 25.71 o 9 9 1 91.65 101.64 39.94 o 10 9 1 12.63 -28.33 67.45 o 11 9 1 801.29 711.47 190.80 o -11 10 1 57.45 44.74 41.79 o -10 10 1 561.80 478.65 59.08 o -9 10 1 129.84 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