#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2104710.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_2104710_Fobs loop_ _publ_author_name 'Siegler, Maxime A.' 'Prewitt, Jacob H.' 'Kelley, Steven P.' 'Parkin, Sean' 'Selegue, John P.' 'Brock, Carolyn Pratt' _publ_section_title ; More examples of the 15-crown-5···H~2~O---M---OH~2~···15-crown-5 motif, M = Al^3+^, Cr^3+^ and Pd^2+^ ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 213 _journal_page_last 221 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.839 _cell_angle_beta 88.060 _cell_angle_gamma 73.696 _cell_length_a 7.4649 _cell_length_b 9.5487 _cell_length_c 13.3944 _exptl_crystal_F_000 496.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file zb50124sup5.hkl _[local]_cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k08059 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.88 _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' 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 1 0 0 87.99 82.41 1.84 o 3 0 0 519.92 541.52 6.31 o 4 0 0 5304.64 5315.60 109.37 o 5 0 0 249.38 257.26 5.52 o 6 0 0 4535.36 4626.12 79.17 o 7 0 0 276.87 266.22 8.87 o 8 0 0 1921.99 2020.55 43.92 o 9 0 0 43.87 19.56 12.01 o -9 1 0 1203.81 1240.21 47.54 o -8 1 0 4.58 0.94 4.59 o -7 1 0 1383.28 1402.30 32.04 o -6 1 0 83.55 78.07 4.81 o -5 1 0 1710.15 1692.36 26.70 o -4 1 0 209.69 189.58 4.09 o -3 1 0 3223.60 3274.79 105.90 o -2 1 0 518.08 534.69 8.69 o -1 1 0 902.99 837.25 11.95 o 2 1 0 297.89 273.10 3.63 o 3 1 0 3581.95 3431.06 36.40 o 4 1 0 1045.59 1098.48 14.57 o 5 1 0 984.52 887.40 13.66 o 6 1 0 7.96 4.11 2.00 o 7 1 0 3101.69 3278.31 62.07 o 8 1 0 220.30 194.37 9.41 o 9 1 0 962.51 984.05 40.47 o -8 2 0 1912.46 1988.37 59.37 o -7 2 0 315.99 330.25 11.30 o -6 2 0 2773.74 2755.02 50.93 o -5 2 0 442.91 448.00 8.59 o -4 2 0 2363.57 2418.03 36.36 o -3 2 0 7.53 8.77 0.90 o -2 2 0 3108.90 2975.54 39.65 o -1 2 0 1174.66 1139.90 16.59 o 0 2 0 4503.36 4234.97 54.41 o 1 2 0 1319.77 1305.91 24.53 o 2 2 0 4901.48 4678.94 58.52 o 3 2 0 1779.33 1788.97 37.19 o 4 2 0 501.18 456.72 6.23 o 5 2 0 750.36 789.88 13.49 o 6 2 0 77.49 64.42 8.90 o 7 2 0 119.94 112.84 5.27 o 8 2 0 1986.83 2056.19 49.28 o 9 2 0 110.33 106.92 14.37 o -8 3 0 29.11 20.73 7.60 o -7 3 0 1030.28 1020.13 42.31 o -6 3 0 175.77 157.89 11.98 o -5 3 0 2217.59 2226.14 39.13 o -4 3 0 626.17 651.22 11.87 o -3 3 0 2737.42 2709.50 40.80 o -2 3 0 395.11 367.87 5.91 o -1 3 0 2837.82 2847.69 49.82 o 1 3 0 1541.75 1520.85 45.17 o 2 3 0 2110.15 2121.98 27.83 o 3 3 0 8183.93 8601.00 217.00 o 4 3 0 98.24 85.60 2.45 o 5 3 0 3438.61 3336.47 56.19 o 6 3 0 48.43 42.42 7.68 o 7 3 0 724.95 724.40 34.44 o 8 3 0 45.12 46.50 12.10 o 9 3 0 1559.23 1608.50 53.61 o -7 4 0 136.54 106.22 8.27 o -6 4 0 1011.29 945.62 25.46 o -5 4 0 364.35 380.12 11.59 o -4 4 0 1022.43 1069.68 20.16 o -3 4 0 38.84 26.18 3.64 o -2 4 0 272.31 215.35 3.98 o -1 4 0 40.95 55.04 4.23 o 0 4 0 1449.89 1316.59 15.93 o 1 4 0 664.98 725.96 14.86 o 2 4 0 4094.24 4003.92 96.38 o 3 4 0 212.51 207.76 7.35 o 4 4 0 3050.60 3123.79 46.06 o 5 4 0 926.51 929.16 15.41 o 6 4 0 1075.49 1116.18 19.45 o 7 4 0 206.43 190.67 6.42 o 8 4 0 553.63 559.51 17.68 o 9 4 0 173.04 166.33 10.36 o -7 5 0 483.01 474.50 19.77 o -6 5 0 0.46 1.15 6.05 o -5 5 0 760.90 743.06 19.70 o -4 5 0 58.89 62.97 3.35 o -3 5 0 1480.40 1487.92 45.21 o -2 5 0 375.91 396.10 8.39 o -1 5 0 3266.95 3423.77 75.99 o 1 5 0 1520.08 1349.32 27.01 o 2 5 0 130.75 135.93 3.16 o 3 5 0 4220.35 4083.33 61.38 o 4 5 0 362.80 402.01 7.01 o 5 5 0 2777.53 2675.32 44.19 o 6 5 0 300.03 299.58 8.55 o 7 5 0 503.26 495.46 18.05 o 8 5 0 47.36 42.24 16.83 o 9 5 0 459.22 486.87 29.15 o -6 6 0 897.81 855.63 44.01 o -5 6 0 238.39 231.35 18.87 o -4 6 0 2634.88 2722.11 77.25 o -3 6 0 96.33 76.36 4.07 o -2 6 0 2887.88 2877.78 85.41 o -1 6 0 347.14 373.71 19.65 o 0 6 0 9177.62 9681.19 147.75 o 1 6 0 16.35 10.99 1.17 o 2 6 0 4152.52 4064.07 98.57 o 3 6 0 242.66 250.40 6.58 o 4 6 0 4163.50 4224.49 76.75 o 5 6 0 116.59 119.50 4.22 o 6 6 0 5250.60 5324.23 107.92 o 7 6 0 2.27 2.78 3.14 o 8 6 0 1431.94 1497.41 48.60 o 9 6 0 20.52 23.40 8.51 o -5 7 0 602.74 575.27 24.12 o -4 7 0 37.21 30.02 5.78 o -3 7 0 2946.43 3001.60 111.03 o -2 7 0 28.68 23.60 4.18 o -1 7 0 2193.54 2274.27 39.09 o 1 7 0 1543.23 1535.11 20.71 o 2 7 0 532.19 527.35 10.08 o 3 7 0 2006.23 2033.92 37.92 o 4 7 0 1060.33 1098.57 22.37 o 5 7 0 1100.74 1113.04 25.54 o 6 7 0 49.39 34.63 5.98 o 7 7 0 1733.14 1756.56 42.71 o 8 7 0 2.16 8.24 16.36 o 9 7 0 317.43 303.19 18.75 o -5 8 0 0.05 2.66 7.84 o -4 8 0 517.28 505.08 33.80 o -3 8 0 11.30 8.66 7.24 o -2 8 0 1411.49 1477.30 38.17 o -1 8 0 603.46 603.96 22.16 o 0 8 0 1233.38 1273.09 24.21 o 1 8 0 201.78 196.89 4.82 o 2 8 0 213.67 223.84 7.39 o 3 8 0 110.29 99.51 5.32 o 4 8 0 1247.32 1202.22 28.35 o 5 8 0 294.12 306.68 11.53 o 6 8 0 674.01 695.22 19.82 o 7 8 0 7.53 1.37 4.94 o 8 8 0 1373.62 1332.90 45.00 o -4 9 0 47.14 54.68 9.90 o -3 9 0 433.85 419.92 27.06 o -2 9 0 41.78 26.31 5.99 o -1 9 0 1575.48 1658.46 43.63 o 1 9 0 2091.02 2163.56 71.79 o 2 9 0 121.02 121.30 17.74 o 3 9 0 1959.38 2008.15 40.13 o 4 9 0 3.32 2.78 3.65 o 5 9 0 3117.04 3023.40 73.85 o 6 9 0 202.76 195.38 10.30 o 7 9 0 766.44 744.29 27.26 o 8 9 0 294.54 297.81 21.31 o -2 10 0 164.63 139.40 16.48 o -1 10 0 2.22 -2.02 9.12 o 0 10 0 792.54 738.90 21.55 o 1 10 0 0.21 3.81 5.32 o 2 10 0 1144.51 1181.82 34.73 o 3 10 0 0.01 -3.33 3.33 o 4 10 0 484.77 479.14 17.58 o 5 10 0 9.17 11.16 8.22 o 6 10 0 1360.11 1324.28 61.75 o 7 10 0 3.74 -0.56 8.02 o -1 11 0 905.15 991.89 52.47 o 1 11 0 631.88 583.08 20.98 o 2 11 0 25.53 23.66 5.33 o 3 11 0 1271.52 1218.55 42.58 o 4 11 0 0.68 2.57 11.61 o 5 11 0 497.45 488.19 22.63 o 6 11 0 2.59 10.05 10.55 o -5 -11 1 13.98 16.98 10.09 o -4 -11 1 726.92 752.71 31.85 o -3 -11 1 2.52 -5.65 5.65 o -2 -11 1 2033.14 2096.39 60.50 o -1 -11 1 0.89 1.66 11.26 o 0 -11 1 2050.74 2142.21 82.27 o -7 -10 1 416.71 398.09 24.21 o -6 -10 1 12.59 13.31 9.15 o -5 -10 1 627.06 611.89 21.72 o -4 -10 1 332.71 335.48 14.81 o -3 -10 1 91.47 89.84 8.74 o -2 -10 1 114.50 97.62 6.40 o -1 -10 1 958.39 1012.05 23.27 o 0 -10 1 50.95 40.44 7.59 o 1 -10 1 243.12 216.75 12.22 o 2 -10 1 7.50 6.67 10.78 o -7 -9 1 67.34 51.75 7.62 o -6 -9 1 1667.06 1772.00 46.34 o -5 -9 1 14.38 3.64 4.32 o -4 -9 1 2540.56 2495.35 80.89 o -3 -9 1 608.12 578.77 15.28 o -2 -9 1 1025.26 1048.39 21.42 o -1 -9 1 2.22 -3.91 4.21 o 0 -9 1 1996.93 2100.39 44.60 o 1 -9 1 66.62 41.43 8.14 o 2 -9 1 1329.16 1307.69 41.80 o 3 -9 1 49.63 50.86 19.21 o -8 -8 1 0.97 -1.79 7.42 o -7 -8 1 1026.49 1035.73 30.41 o -6 -8 1 0.00 -4.54 4.54 o -5 -8 1 588.66 571.47 16.98 o -4 -8 1 17.41 11.30 4.40 o -3 -8 1 2820.41 2835.55 50.90 o -2 -8 1 101.89 75.55 4.52 o -1 -8 1 2699.30 2781.84 65.83 o 0 -8 1 13.23 14.22 3.21 o 1 -8 1 1062.65 1071.97 23.35 o 2 -8 1 9.37 9.17 3.94 o 3 -8 1 1966.53 2023.93 73.61 o 4 -8 1 7.00 5.83 6.31 o -9 -7 1 0.01 -7.45 7.56 o -8 -7 1 1928.11 1999.14 56.84 o -7 -7 1 71.99 69.55 9.82 o -6 -7 1 2276.51 2273.35 50.12 o -5 -7 1 882.41 860.51 20.56 o -4 -7 1 969.04 957.24 22.07 o -3 -7 1 862.97 884.56 33.93 o -2 -7 1 1437.63 1425.80 24.98 o -1 -7 1 246.99 243.84 5.38 o 0 -7 1 1640.23 1718.04 28.43 o 1 -7 1 138.49 130.43 6.71 o 2 -7 1 1563.83 1560.84 34.26 o 3 -7 1 127.02 120.94 12.60 o 4 -7 1 2193.34 2188.26 58.51 o 5 -7 1 3.16 3.24 6.79 o -9 -6 1 1064.92 1061.68 53.82 o -8 -6 1 6.86 1.91 5.82 o -7 -6 1 1513.69 1523.39 39.63 o -6 -6 1 95.66 69.34 6.54 o -5 -6 1 2435.85 2424.79 40.75 o -4 -6 1 62.84 65.67 4.00 o -3 -6 1 3257.63 3283.00 73.73 o -2 -6 1 0.01 0.73 1.54 o -1 -6 1 5574.42 5720.85 78.56 o 0 -6 1 19.53 17.06 3.22 o 1 -6 1 3168.70 3258.59 50.29 o 2 -6 1 372.79 372.54 10.64 o 3 -6 1 2489.00 2572.43 56.42 o 4 -6 1 144.55 139.01 8.51 o 5 -6 1 2326.80 2287.83 73.51 o 6 -6 1 1.07 6.31 8.23 o -9 -5 1 132.16 104.16 13.85 o -8 -5 1 1008.71 1036.42 31.85 o -7 -5 1 120.01 102.99 14.54 o -6 -5 1 4454.26 4452.46 95.33 o -5 -5 1 487.83 453.40 11.08 o -4 -5 1 5439.15 5491.45 84.62 o -3 -5 1 42.14 36.41 2.79 o -2 -5 1 5548.43 5497.26 78.29 o -1 -5 1 850.38 887.46 20.27 o 0 -5 1 8020.96 8404.54 188.19 o 1 -5 1 143.24 125.57 3.55 o 2 -5 1 6295.75 6445.88 138.33 o 3 -5 1 195.53 179.16 11.19 o 4 -5 1 2758.98 2841.90 49.59 o 5 -5 1 55.33 49.11 6.12 o 6 -5 1 1329.25 1343.55 39.16 o 7 -5 1 83.20 50.85 8.40 o -9 -4 1 937.25 939.21 32.58 o -8 -4 1 32.17 17.95 7.78 o -7 -4 1 760.49 740.84 17.19 o -6 -4 1 12.46 12.50 2.36 o -5 -4 1 2489.30 2425.65 47.82 o -4 -4 1 878.69 879.49 16.17 o -3 -4 1 1100.40 990.33 14.96 o -2 -4 1 133.39 143.71 3.42 o -1 -4 1 3270.40 3241.34 39.58 o 0 -4 1 119.16 134.02 2.54 o 1 -4 1 3289.25 3066.31 41.39 o 2 -4 1 0.43 -0.51 0.95 o 3 -4 1 1037.80 1073.61 18.15 o 4 -4 1 0.34 1.29 1.87 o 5 -4 1 992.85 986.72 22.23 o 6 -4 1 24.61 17.97 5.46 o 7 -4 1 470.26 468.64 21.45 o -9 -3 1 23.29 14.28 7.75 o -8 -3 1 890.09 860.54 29.67 o -7 -3 1 961.64 969.19 34.22 o -6 -3 1 1256.27 1215.48 21.50 o -5 -3 1 55.39 30.89 2.46 o -4 -3 1 4862.22 5083.86 94.25 o -3 -3 1 2382.36 2516.07 51.37 o -2 -3 1 800.51 742.79 27.45 o -1 -3 1 361.00 371.82 7.43 o 0 -3 1 264.08 257.61 3.94 o 1 -3 1 1343.86 1374.06 30.53 o 2 -3 1 3345.07 3258.62 80.27 o 3 -3 1 708.19 751.85 12.44 o 4 -3 1 598.91 599.71 12.08 o 5 -3 1 43.56 39.33 3.31 o 6 -3 1 1274.00 1301.24 29.86 o 7 -3 1 6.91 6.47 6.11 o 8 -3 1 859.24 842.86 30.12 o -9 -2 1 1167.32 1207.49 42.99 o -8 -2 1 152.14 159.27 11.45 o -7 -2 1 1492.81 1526.32 42.96 o -6 -2 1 25.14 21.70 2.31 o -5 -2 1 2173.45 2161.60 36.71 o -4 -2 1 39.98 29.18 2.36 o -3 -2 1 7939.27 7986.81 122.76 o -2 -2 1 27.02 23.77 1.08 o -1 -2 1 10158.80 9628.30 180.90 o 0 -2 1 46.18 34.74 1.30 o 1 -2 1 1049.33 1145.39 14.86 o 2 -2 1 0.65 0.67 1.01 o 3 -2 1 6992.00 7202.34 97.87 o 4 -2 1 197.72 198.10 4.31 o 5 -2 1 2454.52 2487.63 68.81 o 6 -2 1 37.07 35.86 4.25 o 7 -2 1 776.19 769.84 19.29 o 8 -2 1 159.28 137.55 17.56 o -9 -1 1 188.54 196.62 15.82 o -8 -1 1 390.15 360.92 23.74 o -7 -1 1 0.80 9.55 7.75 o -6 -1 1 1359.54 1355.96 22.32 o -5 -1 1 51.71 39.40 2.00 o -4 -1 1 4003.48 4224.13 47.24 o -3 -1 1 22.82 11.74 2.21 o -2 -1 1 6160.36 5716.99 71.14 o -1 -1 1 159.48 175.19 2.41 o 0 -1 1 2456.16 2475.00 33.49 o 1 -1 1 435.15 393.78 6.18 o 2 -1 1 17.78 12.56 2.34 o 3 -1 1 20.78 18.95 2.85 o 4 -1 1 5855.88 5833.48 89.75 o 5 -1 1 7.75 4.16 1.78 o 6 -1 1 2647.47 2718.13 49.86 o 7 -1 1 286.54 276.01 10.31 o 8 -1 1 539.48 565.59 18.77 o -9 0 1 835.51 858.63 30.99 o -8 0 1 9.97 5.00 4.38 o -7 0 1 597.71 587.71 14.76 o -6 0 1 1231.17 1227.91 34.79 o -5 0 1 3811.28 3806.73 88.24 o -4 0 1 56.57 45.92 1.99 o -3 0 1 10413.36 10136.26 116.32 o -2 0 1 1864.63 1810.45 19.79 o -1 0 1 12595.29 11415.70 305.44 o 0 0 1 1.36 1.35 3.00 o 1 0 1 6299.83 6096.94 71.64 o 2 0 1 141.24 124.96 2.04 o 3 0 1 2248.49 2199.30 54.24 o 4 0 1 129.02 103.89 7.40 o 5 0 1 4525.97 4540.69 68.68 o 6 0 1 17.41 17.66 6.12 o 7 0 1 1873.68 1938.70 38.44 o 8 0 1 0.22 -0.44 4.90 o 9 0 1 80.91 68.42 13.80 o -9 1 1 6.98 0.48 11.10 o -8 1 1 869.51 841.89 24.55 o -7 1 1 140.72 132.50 7.47 o -6 1 1 499.19 461.25 11.98 o -5 1 1 229.76 224.60 5.16 o -4 1 1 3537.28 3619.35 70.63 o -3 1 1 786.34 830.67 10.16 o -2 1 1 11461.64 11376.82 430.27 o -1 1 1 36.24 42.08 2.53 o 1 1 1 758.60 814.41 9.24 o 3 1 1 1619.93 1512.51 16.45 o 4 1 1 5693.79 5500.45 57.37 o 5 1 1 15.50 16.70 4.40 o 6 1 1 4027.14 4123.27 65.71 o 7 1 1 219.52 204.09 8.05 o 8 1 1 3340.48 3531.04 66.99 o 9 1 1 322.82 337.21 19.70 o -8 2 1 31.11 11.39 6.56 o -7 2 1 2393.62 2470.93 53.79 o -6 2 1 0.54 3.08 3.28 o -5 2 1 2131.34 2138.49 52.77 o -4 2 1 40.92 43.60 2.74 o -3 2 1 4189.85 4028.60 79.14 o -2 2 1 418.72 388.70 5.36 o -1 2 1 13200.38 12487.63 359.44 o 0 2 1 21.91 28.51 1.18 o 1 2 1 311.71 252.47 3.50 o 2 2 1 1.23 5.44 0.84 o 3 2 1 407.97 356.33 9.72 o 4 2 1 4.63 3.30 1.13 o 5 2 1 2423.13 2387.13 35.24 o 6 2 1 84.23 78.16 7.70 o 7 2 1 2039.44 1991.60 49.91 o 8 2 1 51.24 37.35 5.27 o 9 2 1 797.20 828.33 35.48 o -8 3 1 706.52 706.81 33.34 o -7 3 1 412.93 414.01 16.87 o -6 3 1 1093.71 1118.63 23.57 o -5 3 1 274.92 284.27 8.08 o -4 3 1 685.55 666.69 13.65 o -3 3 1 191.39 184.30 4.73 o -2 3 1 3442.44 3386.03 44.39 o -1 3 1 241.45 238.40 3.66 o 0 3 1 6023.78 5681.19 76.01 o 1 3 1 267.79 230.83 3.34 o 2 3 1 5577.99 5564.64 112.05 o 3 3 1 343.49 385.13 5.18 o 4 3 1 478.34 342.50 5.12 o 5 3 1 99.34 96.77 7.55 o 6 3 1 1201.76 1184.81 36.07 o 7 3 1 0.04 -0.66 2.53 o 8 3 1 1535.15 1547.47 34.20 o 9 3 1 34.60 29.23 6.64 o -7 4 1 709.70 739.63 24.78 o -6 4 1 31.08 29.18 5.57 o -5 4 1 2606.32 2607.06 50.40 o -4 4 1 157.61 154.25 5.04 o -3 4 1 1823.15 1860.59 26.81 o -2 4 1 583.19 601.83 9.09 o -1 4 1 8946.50 9379.71 124.34 o 0 4 1 169.14 158.66 5.09 o 1 4 1 4301.11 4157.12 137.44 o 2 4 1 825.57 814.26 10.48 o 3 4 1 4569.74 4680.76 102.58 o 4 4 1 1668.24 1724.09 24.82 o 5 4 1 2605.42 2646.25 38.87 o 6 4 1 171.76 157.23 17.64 o 7 4 1 1529.15 1541.52 73.56 o 8 4 1 1.42 3.07 3.77 o 9 4 1 846.13 811.18 42.51 o -7 5 1 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