#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/85/2228580.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_2228580_Fobs loop_ _publ_author_name 'Cai, Yaling' 'Dong, Weiqin' 'Jin, Hongxiao' _publ_section_title ; Diaqua(2,6-dihydroxybenzoato-\k^2^O^1^,O^1'^)bis(2,6-dihydroxybenzoato-\kO^1^)bis(1,10-phenanthroline-\k^2^N,N')lanthanum(III)--1,10-phenanthroline (1/1) ; _journal_coeditor_code VM2058 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1610 _journal_page_last m1611 _journal_volume 66 _journal_year 2010 _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 98.059 _cell_angle_gamma 90.000 _cell_length_a 13.9735 _cell_length_b 19.6751 _cell_length_c 18.6337 _exptl_crystal_F_000 2384.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file vm2058Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101-2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 362.00 _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 3 0 0 5119.22 4868.34 44.99 o 5 0 0 17700.03 18585.26 65.74 o 6 0 0 2352.36 2612.61 57.26 o 7 0 0 36172.24 35922.88 171.59 o 8 0 0 59146.74 59776.05 860.25 o 9 0 0 7697.49 7665.06 83.71 o 10 0 0 911.43 871.80 40.99 o 11 0 0 7949.50 7575.91 131.49 o 12 0 0 11437.89 11436.13 164.86 o 13 0 0 4538.96 5016.82 130.04 o 14 0 0 1943.60 1912.38 102.36 o 15 0 0 2818.49 2959.01 118.39 o 16 0 0 2377.95 2614.12 119.42 o 17 0 0 671.69 620.63 109.56 o 3 1 0 51.02 91.77 9.80 o 4 1 0 20059.88 20455.90 103.06 o 5 1 0 747.42 694.19 13.92 o 6 1 0 30073.58 31845.02 144.82 o 7 1 0 27956.11 30882.59 103.02 o 8 1 0 2252.40 2046.04 27.30 o 9 1 0 5024.57 5238.54 42.16 o 10 1 0 3384.47 3140.22 42.89 o 11 1 0 308.40 389.79 45.43 o 12 1 0 337.13 295.39 49.75 o 13 1 0 2704.61 2562.81 148.70 o 14 1 0 1275.28 1389.71 66.41 o 15 1 0 25.74 77.64 37.40 o 16 1 0 74.15 65.10 62.80 o 17 1 0 885.34 907.79 114.40 o 2 2 0 66.48 40.58 9.23 o 3 2 0 10990.74 11210.39 79.38 o 4 2 0 45384.85 44902.46 172.41 o 5 2 0 3689.99 3499.38 39.21 o 6 2 0 783.29 686.47 13.07 o 7 2 0 5047.78 5087.90 71.44 o 8 2 0 10932.48 11362.71 116.67 o 9 2 0 2530.85 2592.87 36.32 o 10 2 0 89.94 105.82 19.48 o 11 2 0 276.83 220.16 68.93 o 12 2 0 1443.39 1475.71 75.25 o 13 2 0 205.55 205.87 36.63 o 14 2 0 16.22 63.05 36.67 o 15 2 0 456.48 500.61 40.98 o 16 2 0 800.06 691.36 72.19 o 17 2 0 194.47 174.68 67.92 o 1 3 0 14547.47 14824.61 162.49 o 2 3 0 23707.72 24551.33 215.77 o 3 3 0 3156.96 3184.40 20.59 o 4 3 0 3.60 35.44 14.35 o 5 3 0 13204.42 13399.19 57.74 o 6 3 0 18937.20 18685.02 49.25 o 7 3 0 6731.47 6646.61 41.35 o 8 3 0 1897.38 2013.12 31.45 o 9 3 0 10913.14 10764.75 108.77 o 10 3 0 6307.77 6476.20 89.51 o 11 3 0 1969.28 2143.28 53.81 o 12 3 0 1285.65 1331.98 41.20 o 13 3 0 7319.01 7352.34 108.64 o 14 3 0 4416.70 4556.68 63.63 o 15 3 0 364.47 443.72 48.55 o 16 3 0 251.32 232.18 92.04 o 17 3 0 1941.69 1914.70 125.42 o 0 4 0 42871.65 43222.91 323.59 o 1 4 0 2669.31 3352.59 37.74 o 2 4 0 981.52 1171.65 12.29 o 3 4 0 362.13 387.00 10.41 o 4 4 0 13712.83 14859.35 58.33 o 5 4 0 7602.37 8094.22 42.63 o 6 4 0 790.99 833.19 25.23 o 7 4 0 2597.85 2578.44 30.59 o 8 4 0 6183.06 6601.53 61.20 o 9 4 0 1483.25 1419.03 34.10 o 10 4 0 492.49 487.02 33.07 o 11 4 0 2566.76 2677.59 74.90 o 12 4 0 891.00 867.13 46.48 o 13 4 0 817.33 767.25 43.11 o 14 4 0 10.48 -9.66 37.84 o 15 4 0 628.66 603.67 89.13 o 16 4 0 258.78 213.84 89.92 o 17 4 0 3.94 -53.12 94.94 o 1 5 0 30793.39 31832.37 111.24 o 2 5 0 3871.54 3994.81 24.09 o 3 5 0 166.99 217.07 10.98 o 4 5 0 905.41 892.34 13.52 o 5 5 0 1060.89 1197.42 18.62 o 6 5 0 5458.82 5257.13 50.21 o 7 5 0 55.82 96.68 20.85 o 8 5 0 397.66 485.34 19.06 o 9 5 0 722.48 664.16 24.34 o 10 5 0 5138.24 4961.79 59.93 o 11 5 0 1897.37 1914.20 104.14 o 12 5 0 0.86 19.45 46.67 o 13 5 0 795.82 786.04 57.15 o 14 5 0 1297.97 1089.21 62.55 o 15 5 0 91.67 93.22 90.38 o 16 5 0 119.30 145.48 97.46 o 0 6 0 7569.11 7792.46 92.22 o 1 6 0 1576.18 1664.05 25.25 o 2 6 0 643.73 702.31 14.51 o 3 6 0 11724.59 12093.16 73.18 o 4 6 0 40319.41 43000.00 233.15 o 5 6 0 5157.49 5323.79 33.46 o 6 6 0 2158.98 2300.69 38.17 o 7 6 0 6022.88 5846.06 36.89 o 8 6 0 8622.83 8575.25 50.09 o 9 6 0 2869.04 2904.16 35.14 o 10 6 0 5415.26 5476.57 55.58 o 11 6 0 6622.38 6610.32 150.05 o 12 6 0 3629.13 3920.56 82.58 o 13 6 0 1277.87 1137.93 61.84 o 14 6 0 671.25 703.50 59.76 o 15 6 0 1422.66 1402.55 111.73 o 16 6 0 1274.91 1097.38 111.63 o 1 7 0 12725.68 13683.71 69.93 o 2 7 0 239.80 265.79 14.06 o 3 7 0 4008.43 3980.22 23.95 o 4 7 0 2562.39 2616.98 43.75 o 5 7 0 964.10 723.75 18.48 o 6 7 0 10.26 23.54 13.93 o 7 7 0 1974.01 1973.65 19.96 o 8 7 0 90.85 109.71 17.34 o 9 7 0 260.56 275.68 18.55 o 10 7 0 227.68 183.40 22.47 o 11 7 0 416.33 365.59 26.60 o 12 7 0 3.37 9.38 31.25 o 13 7 0 318.51 363.41 97.90 o 14 7 0 32.62 72.38 88.01 o 15 7 0 37.99 -25.64 93.61 o 16 7 0 29.32 64.29 106.80 o 0 8 0 401.77 384.56 23.41 o 1 8 0 146.88 131.35 13.03 o 2 8 0 6446.39 6569.00 38.55 o 3 8 0 5045.40 5021.76 48.81 o 4 8 0 5789.72 5815.74 56.44 o 5 8 0 4764.97 4490.28 47.84 o 6 8 0 1273.30 1247.35 21.03 o 7 8 0 1867.92 1718.01 37.70 o 8 8 0 4637.70 4127.36 76.07 o 9 8 0 302.79 357.08 17.32 o 10 8 0 0.75 3.49 19.34 o 11 8 0 49.02 58.38 21.55 o 12 8 0 2811.52 2772.28 88.22 o 13 8 0 108.22 88.53 98.56 o 14 8 0 144.71 156.17 85.42 o 15 8 0 220.74 197.51 102.83 o 16 8 0 544.36 389.90 105.87 o 1 9 0 10995.19 11160.70 91.58 o 2 9 0 33121.93 32346.31 237.97 o 3 9 0 12596.21 12360.30 81.13 o 4 9 0 2008.72 2070.68 31.78 o 5 9 0 10316.31 10060.46 140.26 o 6 9 0 7071.71 7071.02 90.35 o 7 9 0 1272.36 962.99 37.62 o 8 9 0 46.71 19.95 9.96 o 9 9 0 11551.75 11913.79 238.47 o 10 9 0 6574.31 6521.58 111.66 o 11 9 0 851.50 819.76 64.42 o 12 9 0 174.39 106.34 64.53 o 13 9 0 1322.98 1451.47 82.85 o 14 9 0 1740.96 1724.09 126.99 o 15 9 0 316.77 365.67 101.81 o 16 9 0 467.07 495.56 118.79 o 0 10 0 2085.24 1886.98 52.26 o 1 10 0 645.87 646.74 33.15 o 2 10 0 1312.18 1368.75 27.99 o 3 10 0 3767.62 3749.38 47.04 o 4 10 0 579.44 489.06 16.84 o 5 10 0 30.15 23.97 13.83 o 6 10 0 1334.31 1243.32 62.47 o 7 10 0 827.79 837.09 46.96 o 8 10 0 1158.05 1224.67 53.39 o 9 10 0 31.30 0.23 43.59 o 10 10 0 61.00 121.86 58.74 o 11 10 0 5.21 -4.76 63.56 o 12 10 0 464.21 547.51 68.29 o 13 10 0 0.83 17.74 58.59 o 14 10 0 37.90 79.59 104.37 o 15 10 0 323.16 262.18 98.40 o 1 11 0 14948.36 15018.23 134.24 o 2 11 0 9955.43 10089.77 117.17 o 3 11 0 1737.53 1597.15 29.52 o 4 11 0 741.63 755.62 20.09 o 5 11 0 1707.90 1432.87 24.99 o 6 11 0 6155.41 6365.40 95.77 o 7 11 0 2109.05 2048.76 56.07 o 8 11 0 72.87 57.71 15.97 o 9 11 0 390.03 392.69 49.05 o 10 11 0 4965.19 4754.73 112.56 o 11 11 0 967.44 876.53 72.27 o 12 11 0 102.16 66.44 67.82 o 13 11 0 473.66 566.55 75.76 o 14 11 0 710.76 807.57 83.86 o 15 11 0 155.90 286.11 109.46 o 0 12 0 15525.43 16235.30 160.25 o 1 12 0 22733.69 23853.92 320.94 o 2 12 0 490.45 472.00 27.43 o 3 12 0 15868.66 15628.87 80.29 o 4 12 0 9387.25 9264.94 179.23 o 5 12 0 3745.74 3427.99 42.92 o 6 12 0 227.99 214.62 24.81 o 7 12 0 7238.78 7499.00 90.19 o 8 12 0 3925.98 4078.56 106.93 o 9 12 0 1067.52 903.57 53.28 o 10 12 0 95.99 71.58 51.77 o 11 12 0 1666.42 1717.87 80.53 o 12 12 0 1319.09 1397.29 82.92 o 13 12 0 200.25 247.74 73.90 o 14 12 0 216.15 215.12 79.65 o 15 12 0 1053.22 1349.07 143.11 o 1 13 0 257.27 510.97 39.67 o 2 13 0 163.11 155.95 26.30 o 3 13 0 10.35 8.97 22.86 o 4 13 0 2.43 4.59 19.19 o 5 13 0 1219.16 1209.32 34.14 o 6 13 0 1315.67 1137.82 54.84 o 7 13 0 5.36 0.22 42.29 o 8 13 0 192.55 198.15 44.30 o 9 13 0 563.80 513.86 51.85 o 10 13 0 876.37 999.52 60.42 o 11 13 0 275.02 311.59 103.84 o 12 13 0 1.38 63.41 65.52 o 13 13 0 91.56 154.29 75.16 o 14 13 0 166.99 229.24 85.60 o 0 14 0 6092.18 5894.63 118.83 o 1 14 0 3014.97 3218.62 67.84 o 2 14 0 16.78 -13.77 35.71 o 3 14 0 2328.87 2180.65 60.83 o 4 14 0 3065.49 2815.95 54.02 o 5 14 0 104.95 93.28 22.46 o 6 14 0 270.70 239.92 43.83 o 7 14 0 979.09 962.57 53.65 o 8 14 0 2055.56 2205.57 58.62 o 9 14 0 443.48 448.81 54.78 o 10 14 0 153.07 140.77 51.03 o 11 14 0 1166.45 1265.93 69.10 o 12 14 0 570.32 623.05 88.69 o 13 14 0 30.03 13.01 79.46 o 14 14 0 53.36 58.06 87.45 o 1 15 0 6840.61 6941.13 113.01 o 2 15 0 4752.34 4483.74 67.34 o 3 15 0 2722.51 2972.55 59.42 o 4 15 0 204.49 207.85 24.93 o 5 15 0 3690.66 3620.40 71.96 o 6 15 0 6095.76 6051.71 104.20 o 7 15 0 2549.29 2691.54 87.42 o 8 15 0 583.32 508.60 47.17 o 9 15 0 2394.07 2366.96 63.45 o 10 15 0 3379.41 3719.31 72.56 o 11 15 0 808.17 906.39 70.95 o 12 15 0 628.79 708.69 87.56 o 13 15 0 1894.89 2021.94 109.96 o 0 16 0 6426.58 6888.00 108.28 o 1 16 0 2827.53 2538.41 67.72 o 2 16 0 252.17 262.73 47.91 o 3 16 0 1583.01 1611.59 63.37 o 4 16 0 1694.20 1722.24 46.21 o 5 16 0 3574.36 3285.65 75.47 o 6 16 0 495.23 501.32 57.29 o 7 16 0 591.74 686.87 56.65 o 8 16 0 1701.70 1642.55 59.48 o 9 16 0 1285.95 1124.26 55.20 o 10 16 0 22.44 39.56 45.39 o 11 16 0 355.06 357.23 51.06 o 12 16 0 435.21 369.25 60.79 o 13 16 0 27.58 28.49 70.34 o 1 17 0 64.41 52.80 48.10 o 2 17 0 33.22 -5.93 44.76 o 3 17 0 1610.62 1655.29 56.21 o 4 17 0 33.62 50.94 61.92 o 5 17 0 183.08 210.66 53.72 o 6 17 0 1194.73 1079.86 60.58 o 7 17 0 1170.36 1139.51 63.27 o 8 17 0 51.58 55.55 44.13 o 9 17 0 99.50 107.94 45.84 o 10 17 0 562.88 670.52 52.80 o 11 17 0 28.97 46.46 47.39 o 12 17 0 19.32 23.41 63.21 o 0 18 0 10043.02 10696.07 361.63 o 1 18 0 2528.19 2366.30 65.00 o 2 18 0 61.85 95.96 43.74 o 3 18 0 2470.42 2390.89 90.63 o 4 18 0 4416.77 4524.78 161.06 o 5 18 0 1569.09 1456.88 61.98 o 6 18 0 4.32 -24.60 48.52 o 7 18 0 1606.12 1677.05 68.35 o 8 18 0 1973.40 2028.63 63.36 o 9 18 0 649.88 576.58 53.02 o 10 18 0 205.51 197.11 49.34 o 11 18 0 1359.09 1450.86 80.92 o 1 19 0 344.58 323.76 49.27 o 2 19 0 388.63 469.90 68.82 o 3 19 0 145.93 160.51 61.58 o 4 19 0 205.26 172.51 65.75 o 5 19 0 326.38 210.52 65.39 o 6 19 0 237.40 235.28 57.16 o 7 19 0 16.56 5.52 52.56 o 8 19 0 160.90 163.33 45.03 o 9 19 0 123.05 133.60 45.94 o 10 19 0 121.80 103.34 49.16 o 0 20 0 933.76 1166.56 78.99 o 1 20 0 336.41 350.74 45.09 o 2 20 0 166.32 149.33 61.50 o 3 20 0 506.55 560.52 70.61 o 4 20 0 451.30 503.72 76.80 o 5 20 0 323.44 310.84 66.91 o 6 20 0 60.61 68.48 67.54 o 7 20 0 587.45 594.06 59.38 o 8 20 0 662.84 649.68 54.39 o 9 20 0 117.38 86.26 47.19 o 10 20 0 85.42 127.29 64.74 o 1 21 0 869.29 915.43 64.93 o 2 21 0 1959.04 1946.36 90.95 o 3 21 0 460.23 401.56 76.52 o 4 21 0 26.39 77.62 73.63 o 5 21 0 440.25 502.89 72.28 o 6 21 0 965.77 972.60 95.56 o 7 21 0 234.20 206.01 71.68 o 8 21 0 103.28 87.29 48.69 o 9 21 0 426.41 406.39 77.66 o 0 22 0 15.91 85.13 97.37 o 1 22 0 0.23 30.02 58.18 o 2 22 0 6.99 104.45 58.27 o 3 22 0 0.39 54.83 71.63 o 4 22 0 37.03 21.05 73.16 o 5 22 0 2.15 -20.20 75.40 o 6 22 0 0.28 -26.45 74.73 o 7 22 0 22.24 2.80 61.61 o 1 23 0 233.47 304.86 111.51 o 2 23 0 528.12 621.68 70.48 o 3 23 0 186.16 161.09 72.08 o 4 23 0 3.99 -33.56 65.74 o 5 23 0 369.97 388.00 80.02 o 6 23 0 467.42 457.84 77.59 o 0 24 0 1078.67 1289.92 150.12 o 1 24 0 305.94 295.35 80.77 o 2 24 0 2.09 77.62 72.48 o 3 24 0 173.48 144.10 59.88 o -17 1 1 693.47 1049.87 107.20 o -16 1 1 1.61 57.87 44.84 o -15 1 1 453.56 495.04 40.73 o -14 1 1 2148.97 2330.73 72.81 o -13 1 1 1160.50 1395.98 62.77 o -12 1 1 751.84 951.07 55.64 o -11 1 1 2383.80 2509.28 93.77 o -10 1 1 1961.40 1808.83 32.08 o -9 1 1 602.57 661.98 31.87 o -8 1 1 13976.47 16296.59 186.46 o -7 1 1 25068.24 26122.14 83.83 o -6 1 1 16816.92 19440.82 72.52 o -5 1 1 6038.80 5736.75 28.93 o -4 1 1 99868.70 108692.78 371.50 o -3 1 1 21797.64 22153.62 91.94 o -2 1 1 20667.19 20876.55 416.63 o 2 1 1 78258.27 74791.66 641.92 o 3 1 1 1195.31 1457.53 25.63 o 4 1 1 23619.04 27204.79 73.47 o 5 1 1 37076.88 37514.00 264.19 o 6 1 1 21222.74 21842.72 109.56 o 7 1 1 3561.43 3540.80 27.83 o 8 1 1 1155.85 974.12 20.87 o 9 1 1 8831.91 8448.18 97.54 o 10 1 1 2610.78 2584.67 32.40 o 11 1 1 478.41 372.35 46.44 o 12 1 1 2290.20 1964.35 65.73 o 13 1 1 7164.22 6626.96 102.52 o 14 1 1 2737.89 2958.61 80.79 o 15 1 1 282.08 265.97 39.28 o 16 1 1 405.53 345.99 64.87 o 17 1 1 1353.43 1110.18 115.82 o -17 2 1 366.32 309.72 66.66 o -16 2 1 1876.72 1840.39 64.02 o -15 2 1 1799.16 1946.51 52.04 o -14 2 1 77.79 85.94 35.02 o -13 2 1 2656.99 2749.45 53.26 o -12 2 1 6655.25 6631.55 66.07 o -11 2 1 4647.31 5096.82 123.45 o -10 2 1 939.07 809.05 36.27 o -9 2 1 2857.65 2605.77 98.61 o -8 2 1 12783.73 13011.53 228.26 o -7 2 1 31168.31 32978.49 139.12 o -6 2 1 2286.34 2080.15 31.63 o -5 2 1 12649.75 12145.07 54.86 o -4 2 1 10213.30 10650.62 37.43 o -3 2 1 19230.02 20579.98 55.67 o -2 2 1 994.27 1196.48 16.21 o 2 2 1 3119.79 3109.19 38.33 o 3 2 1 5936.37 5502.42 53.35 o 4 2 1 5934.58 6070.16 21.66 o 5 2 1 2900.50 2603.87 21.18 o 6 2 1 2706.36 2677.48 45.28 o 7 2 1 17450.82 16140.76 70.35 o 8 2 1 4714.12 4674.90 54.80 o 9 2 1 10.59 21.24 15.66 o 10 2 1 3738.59 3527.18 61.79 o 11 2 1 7629.08 7586.18 95.33 o 12 2 1 3732.78 3946.24 79.63 o 13 2 1 444.65 416.78 39.25 o 14 2 1 650.28 639.76 40.91 o 15 2 1 1890.60 1983.92 52.21 o 16 2 1 1222.42 1184.04 78.39 o 17 2 1 31.55 89.56 64.41 o -17 3 1 33.22 22.12 90.05 o -16 3 1 136.86 112.49 88.23 o -15 3 1 22.06 -2.33 42.60 o -14 3 1 161.84 84.72 35.32 o -13 3 1 0.74 14.81 33.72 o -12 3 1 363.28 475.17 43.51 o -11 3 1 604.72 634.21 41.59 o -10 3 1 0.93 -23.16 30.40 o -9 3 1 0.19 50.13 27.26 o -8 3 1 197.85 143.13 21.74 o -7 3 1 1.95 20.91 17.57 o -6 3 1 615.93 599.22 14.55 o -5 3 1 1231.00 926.45 16.29 o -4 3 1 2840.15 2516.60 21.63 o -3 3 1 57.60 82.12 16.20 o -2 3 1 221.89 304.36 11.97 o -1 3 1 968.37 1101.53 24.20 o 0 3 1 23.63 147.82 15.85 o 1 3 1 8275.29 9606.52 64.50 o 2 3 1 3952.65 4151.44 42.35 o 3 3 1 737.76 778.67 17.45 o 4 3 1 4028.71 3509.09 22.10 o 5 3 1 3309.48 3087.90 18.32 o 6 3 1 5.09 18.29 12.38 o 7 3 1 2996.08 3181.48 33.04 o 8 3 1 0.06 9.15 12.41 o 9 3 1 55.44 61.41 13.68 o 10 3 1 11.38 4.14 17.78 o 11 3 1 290.16 188.02 50.42 o 12 3 1 10.58 13.16 31.21 o 13 3 1 11.12 13.10 34.02 o 14 3 1 11.49 11.83 34.77 o 15 3 1 88.42 93.41 60.25 o 16 3 1 0.08 -36.55 65.59 o 17 3 1 0.54 -12.89 89.68 o -17 4 1 214.32 134.88 93.04 o -16 4 1 1387.09 1400.54 110.90 o -15 4 1 1739.83 1777.94 74.87 o -14 4 1 297.18 283.30 55.13 o -13 4 1 558.64 435.28 54.84 o -12 4 1 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