#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/47/2104707.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_2104707_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_coeditor_code ZB5012 _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 99.109 _cell_angle_beta 112.270 _cell_angle_gamma 92.381 _cell_length_a 9.8642 _cell_length_b 11.7922 _cell_length_c 12.8064 _exptl_crystal_F_000 652.00 _reflns_d_resolution_high 0.7707 _[local]_cod_data_source_file zb50121sup2.hkl _[local]_cod_data_source_block 1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k05141 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.31 _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 5547.26 5009.52 66.91 o 2 0 0 866.61 860.74 13.03 o 3 0 0 3.31 1.76 2.64 o 4 0 0 1509.99 1434.91 58.98 o 5 0 0 947.15 909.39 17.43 o 6 0 0 148.76 159.09 11.78 o 7 0 0 1939.42 2090.05 66.02 o 8 0 0 281.13 237.94 17.61 o 9 0 0 61.61 42.48 12.43 o 10 0 0 3.66 -13.95 13.95 o 11 0 0 324.47 299.51 38.49 o -11 1 0 0.45 -24.65 26.06 o -10 1 0 19.64 12.32 11.20 o -9 1 0 601.14 617.66 32.99 o -8 1 0 17.64 16.93 8.02 o -7 1 0 0.82 -1.76 6.22 o -6 1 0 62.57 59.86 6.76 o -5 1 0 224.03 214.34 8.02 o -4 1 0 534.36 530.35 19.37 o -3 1 0 87.87 105.65 9.68 o -2 1 0 1732.00 1682.73 25.79 o -1 1 0 125.93 116.20 2.49 o 0 1 0 240.81 221.04 4.40 o 1 1 0 92.05 87.16 2.49 o 2 1 0 360.17 340.36 6.16 o 3 1 0 49.37 45.84 2.49 o 4 1 0 678.47 679.53 13.03 o 5 1 0 21.91 11.44 3.73 o 6 1 0 465.79 482.84 27.29 o 7 1 0 613.55 660.63 24.06 o 8 1 0 0.00 -4.40 9.73 o 9 1 0 25.26 26.60 11.00 o 10 1 0 0.37 6.43 12.26 o 11 1 0 67.23 42.45 30.35 o -11 2 0 30.66 13.92 22.89 o -10 2 0 392.88 374.70 70.42 o -9 2 0 6.17 -0.74 17.61 o -8 2 0 5.27 -6.29 11.44 o -7 2 0 304.73 262.15 15.84 o -6 2 0 61.03 55.77 8.45 o -5 2 0 5.59 5.28 4.53 o -4 2 0 3.02 2.64 3.73 o -3 2 0 133.48 122.61 4.23 o -2 2 0 971.44 860.39 12.32 o -1 2 0 2554.79 2416.91 25.50 o 0 2 0 31.33 43.67 1.57 o 1 2 0 4539.26 4448.77 58.89 o 2 2 0 144.58 148.22 7.04 o 3 2 0 2616.62 2589.62 34.08 o 4 2 0 138.04 145.29 6.22 o 5 2 0 939.15 1033.37 18.49 o 6 2 0 2151.63 2230.90 46.01 o 7 2 0 74.63 49.28 8.79 o 8 2 0 34.42 20.91 9.73 o 9 2 0 17.19 14.48 11.00 o 10 2 0 111.43 92.38 16.77 o 11 2 0 137.38 131.04 28.55 o -11 3 0 161.00 132.39 29.08 o -10 3 0 353.18 368.48 29.05 o -9 3 0 35.72 37.24 12.26 o -8 3 0 34.42 33.45 11.20 o -7 3 0 43.28 36.62 21.13 o -6 3 0 471.53 454.76 14.28 o -5 3 0 42.73 23.37 7.92 o -4 3 0 3978.24 4324.37 54.39 o -3 3 0 1570.99 1489.68 30.81 o -2 3 0 7279.10 6906.71 95.95 o -1 3 0 6253.81 6165.01 92.43 o 0 3 0 5839.22 5712.24 89.79 o 1 3 0 82.88 81.87 2.49 o 2 3 0 1076.74 992.12 17.61 o 3 3 0 4302.27 4407.63 55.98 o 4 3 0 24.57 20.04 4.23 o 5 3 0 45.48 39.02 5.86 o 6 3 0 24.85 19.64 7.46 o 7 3 0 638.28 712.10 37.85 o 8 3 0 84.96 69.20 12.68 o 9 3 0 546.63 606.95 33.54 o 10 3 0 133.77 138.87 25.19 o 11 3 0 0.17 -0.97 22.12 o -11 4 0 218.59 233.75 71.30 o -10 4 0 9.68 -4.69 11.00 o -9 4 0 2.84 13.44 15.84 o -8 4 0 518.15 532.84 26.77 o -7 4 0 100.86 78.99 18.49 o -6 4 0 989.92 1024.13 27.99 o -5 4 0 488.61 525.49 15.52 o -4 4 0 123.69 118.57 11.44 o -3 4 0 72.87 49.22 7.04 o -2 4 0 831.08 834.52 11.78 o -1 4 0 0.02 1.17 3.52 o 0 4 0 17.48 7.04 2.49 o 1 4 0 1760.66 1725.94 23.55 o 2 4 0 1789.94 1943.83 60.74 o 3 4 0 2127.75 2352.61 37.22 o 4 4 0 252.70 237.53 13.20 o 5 4 0 729.34 772.96 27.29 o 6 4 0 22.63 15.36 6.76 o 7 4 0 977.51 1032.92 87.15 o 8 4 0 2.44 -11.78 11.78 o 9 4 0 0.42 1.76 20.25 o 10 4 0 12.31 3.60 28.76 o 11 4 0 73.04 47.69 25.53 o -11 5 0 3.02 -7.04 36.97 o -10 5 0 101.05 85.58 18.89 o -9 5 0 59.04 61.32 15.62 o -8 5 0 201.36 142.96 18.55 o -7 5 0 1709.91 1867.12 63.38 o -6 5 0 1055.49 1090.25 26.14 o -5 5 0 95.24 102.97 12.32 o -4 5 0 101.34 76.89 7.92 o -3 5 0 819.24 862.26 25.53 o -2 5 0 34.43 34.35 2.49 o -1 5 0 340.74 324.08 6.76 o 0 5 0 52.17 49.57 4.23 o 1 5 0 7364.75 7613.42 190.14 o 2 5 0 533.98 617.14 11.00 o 3 5 0 97.39 84.28 5.50 o 4 5 0 297.58 327.11 18.49 o 5 5 0 0.85 -4.40 4.98 o 6 5 0 14.96 21.71 7.87 o 7 5 0 126.87 98.99 13.33 o 8 5 0 92.06 73.71 14.28 o 9 5 0 3.15 -23.77 23.77 o 10 5 0 1.11 23.42 19.84 o -11 6 0 0.80 -5.28 58.10 o -10 6 0 54.86 57.59 29.58 o -9 6 0 250.50 254.30 54.58 o -8 6 0 142.84 143.69 21.13 o -7 6 0 310.71 255.45 16.26 o -6 6 0 2.59 10.94 7.69 o -5 6 0 6.32 2.08 6.11 o -4 6 0 1819.25 1843.14 29.80 o -3 6 0 189.83 175.78 7.16 o -2 6 0 21.13 26.79 4.23 o -1 6 0 3.91 3.52 2.93 o 0 6 0 226.36 219.88 9.68 o 1 6 0 0.81 3.17 2.93 o 2 6 0 294.72 326.39 28.17 o 3 6 0 0.21 0.00 3.73 o 4 6 0 2426.56 2577.49 47.31 o 5 6 0 489.68 465.72 29.05 o 6 6 0 1.10 0.15 7.16 o 7 6 0 73.06 61.69 11.78 o 8 6 0 480.48 574.21 27.91 o 9 6 0 13.42 3.85 15.96 o 10 6 0 2.55 1.76 31.69 o -11 7 0 0.53 28.17 33.45 o -10 7 0 404.03 459.70 53.70 o -9 7 0 0.66 2.84 16.04 o -8 7 0 26.77 10.86 14.78 o -7 7 0 2.31 7.31 12.26 o -6 7 0 69.93 74.58 22.01 o -5 7 0 0.42 2.23 6.62 o -4 7 0 112.90 101.87 8.02 o -3 7 0 75.48 74.79 7.04 o -2 7 0 1193.26 1239.75 47.53 o -1 7 0 960.66 909.73 16.04 o 0 7 0 55.52 68.06 5.50 o 1 7 0 1039.07 1099.80 22.30 o 2 7 0 59.28 67.09 4.98 o 3 7 0 110.85 106.87 6.22 o 4 7 0 518.19 482.57 16.04 o 5 7 0 609.17 587.14 19.92 o 6 7 0 376.85 343.59 35.21 o 7 7 0 4.22 10.76 10.40 o 8 7 0 351.88 363.17 33.54 o 9 7 0 301.07 350.93 32.55 o -10 8 0 316.61 353.85 67.78 o -9 8 0 176.18 225.00 43.13 o -8 8 0 12.68 -13.30 16.50 o -7 8 0 2.78 13.60 11.17 o -6 8 0 480.98 470.52 44.89 o -5 8 0 12.03 23.24 8.79 o -4 8 0 209.60 212.59 14.08 o -3 8 0 627.91 609.15 14.94 o -2 8 0 2313.50 2464.64 91.55 o -1 8 0 59.06 57.50 10.56 o 0 8 0 485.02 461.64 12.68 o 1 8 0 1493.05 1611.35 54.58 o 2 8 0 1685.03 1770.20 49.30 o 3 8 0 316.41 285.99 10.53 o 4 8 0 12.85 1.76 10.56 o 5 8 0 173.63 198.65 17.61 o 6 8 0 367.00 394.82 31.69 o 7 8 0 11.29 18.17 32.57 o 8 8 0 250.01 250.87 26.66 o 9 8 0 202.06 251.25 38.86 o -10 9 0 15.89 22.61 58.10 o -9 9 0 88.15 60.52 32.14 o -8 9 0 104.28 82.75 24.90 o -7 9 0 33.98 30.10 19.03 o -6 9 0 22.00 23.64 13.20 o -5 9 0 1915.11 1991.95 64.10 o -4 9 0 590.62 568.82 23.01 o -3 9 0 169.43 153.97 10.53 o -2 9 0 14.40 21.13 6.22 o -1 9 0 406.72 441.49 15.23 o 0 9 0 39.88 29.99 5.86 o 1 9 0 8.77 8.10 7.92 o 2 9 0 4.39 1.12 4.95 o 3 9 0 510.99 485.24 17.61 o 4 9 0 44.22 44.39 13.20 o 5 9 0 3.78 9.59 10.16 o 6 9 0 43.76 45.33 24.65 o 7 9 0 83.18 93.21 31.69 o 8 9 0 202.62 208.75 24.38 o -9 10 0 71.12 62.62 33.84 o -8 10 0 285.56 319.06 122.36 o -7 10 0 45.88 68.66 21.16 o -6 10 0 71.69 72.18 22.89 o -5 10 0 0.00 -11.44 11.44 o -4 10 0 1675.63 1802.60 68.66 o -3 10 0 7.65 11.62 8.79 o -2 10 0 0.65 -3.52 7.47 o -1 10 0 377.30 364.73 14.78 o 0 10 0 574.06 580.56 22.00 o 1 10 0 717.80 736.97 23.26 o 2 10 0 13.54 21.63 13.08 o 3 10 0 189.34 182.93 16.15 o 4 10 0 0.32 1.30 11.63 o 5 10 0 4.14 -14.00 14.00 o 6 10 0 14.89 19.30 13.81 o 7 10 0 50.96 37.29 19.84 o -9 11 0 27.62 34.09 40.57 o -8 11 0 107.95 60.25 28.99 o -7 11 0 1.94 -15.04 19.05 o -6 11 0 41.57 42.25 14.94 o -5 11 0 14.62 17.33 22.01 o -4 11 0 335.79 367.84 56.34 o -3 11 0 161.47 161.72 23.77 o -2 11 0 88.02 82.07 12.60 o -1 11 0 235.20 220.96 19.37 o 0 11 0 12.83 0.44 7.16 o 1 11 0 0.67 -2.67 14.45 o 2 11 0 593.83 620.61 58.10 o 3 11 0 32.01 27.32 15.17 o 4 11 0 17.80 30.55 17.84 o 5 11 0 105.30 86.06 19.85 o 6 11 0 3.24 13.64 17.73 o 7 11 0 10.14 4.32 24.73 o -8 12 0 28.93 30.66 36.97 o -7 12 0 12.49 60.86 40.04 o -6 12 0 173.41 144.76 44.01 o -5 12 0 503.81 628.75 42.35 o -4 12 0 110.13 131.92 29.93 o -3 12 0 99.26 101.83 15.75 o -2 12 0 540.09 566.88 64.26 o -1 12 0 42.40 34.02 14.91 o 0 12 0 0.94 22.30 14.17 o 1 12 0 0.41 20.48 24.65 o 2 12 0 431.28 395.55 27.32 o 3 12 0 38.51 21.76 22.01 o 4 12 0 26.62 32.04 21.13 o 5 12 0 0.92 28.17 24.65 o 6 12 0 0.21 30.66 44.89 o -7 13 0 40.87 -12.80 42.25 o -6 13 0 365.93 403.30 59.86 o -5 13 0 83.37 48.71 42.98 o -4 13 0 0.22 1.64 18.55 o -3 13 0 21.98 31.65 18.31 o -2 13 0 0.04 14.08 29.05 o -1 13 0 1.84 11.07 13.08 o 0 13 0 190.51 204.78 28.17 o 1 13 0 39.94 32.16 19.52 o 2 13 0 0.62 -1.76 20.88 o 3 13 0 14.71 13.97 21.29 o 4 13 0 0.74 27.51 18.89 o -5 14 0 14.68 -14.08 40.49 o -4 14 0 9.86 17.61 44.01 o -3 14 0 4.25 6.46 21.49 o -2 14 0 529.55 643.13 41.83 o -1 14 0 228.89 262.72 30.60 o 0 14 0 107.34 141.26 58.10 o 1 14 0 41.30 41.08 32.57 o 2 14 0 2.94 -10.89 23.26 o 3 14 0 9.22 -19.67 36.09 o -2 15 0 102.24 193.66 68.66 o -1 15 0 96.27 114.47 29.24 o 0 15 0 22.11 34.29 36.97 o -1 -15 1 18.40 35.17 27.68 o 0 -15 1 243.19 275.59 66.02 o 1 -15 1 83.44 115.78 29.59 o 2 -15 1 298.69 342.01 38.73 o 3 -15 1 30.59 -19.37 52.82 o -3 -14 1 147.38 123.42 36.97 o -2 -14 1 3.62 -21.35 27.17 o -1 -14 1 32.10 20.65 19.19 o 0 -14 1 1.33 4.65 15.39 o 1 -14 1 61.21 53.40 22.46 o 2 -14 1 0.14 0.74 30.81 o 3 -14 1 32.59 57.85 19.92 o 4 -14 1 0.03 14.87 33.54 o 5 -14 1 5.47 -5.28 33.45 o -5 -13 1 56.81 50.76 19.92 o -4 -13 1 5.17 9.77 17.26 o -3 -13 1 326.82 342.79 29.18 o -2 -13 1 101.94 93.58 35.21 o -1 -13 1 19.58 17.65 30.81 o 0 -13 1 55.03 63.97 24.65 o 1 -13 1 46.27 31.10 26.41 o 2 -13 1 19.39 41.56 32.57 o 3 -13 1 331.50 326.81 43.13 o 4 -13 1 4.89 -20.79 20.79 o 5 -13 1 0.62 -14.65 14.65 o 6 -13 1 3.76 -3.83 31.58 o -6 -12 1 63.65 76.66 25.33 o -5 -12 1 0.15 9.98 56.34 o -4 -12 1 186.96 175.63 23.33 o -3 -12 1 11.70 11.66 13.59 o -2 -12 1 20.76 14.63 15.58 o -1 -12 1 112.35 86.79 16.52 o 0 -12 1 328.73 324.59 23.28 o 1 -12 1 109.23 141.04 21.88 o 2 -12 1 74.63 55.43 19.05 o 3 -12 1 10.55 -7.10 22.01 o 4 -12 1 12.39 32.45 22.41 o 5 -12 1 36.16 58.77 21.13 o 6 -12 1 76.87 52.21 46.65 o 7 -12 1 4.33 11.88 23.46 o 8 -12 1 12.01 19.37 68.66 o -7 -11 1 61.98 67.27 44.89 o -6 -11 1 8.86 14.40 19.19 o -5 -11 1 3.42 13.80 22.20 o -4 -11 1 456.36 475.74 33.05 o -3 -11 1 96.75 118.05 21.82 o -2 -11 1 551.98 553.42 37.85 o -1 -11 1 416.72 407.14 34.33 o 0 -11 1 14.55 26.79 12.43 o 1 -11 1 9.23 -4.40 8.71 o 2 -11 1 112.39 103.78 13.03 o 3 -11 1 176.65 172.67 14.96 o 4 -11 1 0.02 -2.13 11.78 o 5 -11 1 1.02 -1.24 10.10 o 6 -11 1 474.31 527.77 37.28 o 7 -11 1 283.27 316.04 49.30 o 8 -11 1 4.81 65.23 34.17 o -8 -10 1 67.90 16.58 31.69 o -7 -10 1 18.67 14.52 16.70 o -6 -10 1 3.03 14.24 13.33 o -5 -10 1 652.48 756.99 47.53 o -4 -10 1 200.85 210.68 17.60 o -3 -10 1 97.27 95.62 13.24 o -2 -10 1 302.43 302.13 22.87 o -1 -10 1 228.71 248.75 13.95 o 0 -10 1 427.00 405.18 16.04 o 1 -10 1 153.38 123.72 19.37 o 2 -10 1 0.75 -6.16 8.71 o 3 -10 1 111.71 106.74 11.72 o 4 -10 1 491.42 468.30 21.16 o 5 -10 1 30.71 13.83 16.73 o 6 -10 1 691.11 712.75 110.03 o 7 -10 1 42.94 33.88 16.52 o 8 -10 1 56.41 22.12 48.41 o 9 -10 1 0.48 28.17 29.93 o -9 -9 1 162.14 128.78 29.33 o -8 -9 1 205.32 206.57 26.92 o -7 -9 1 132.26 103.27 17.15 o -6 -9 1 28.88 14.80 11.17 o -5 -9 1 12.94 10.24 12.23 o -4 -9 1 708.65 716.47 47.53 o -3 -9 1 52.09 38.39 4.72 o -2 -9 1 240.72 237.29 12.32 o -1 -9 1 141.26 123.68 12.32 o 0 -9 1 5.95 0.80 6.11 o 1 -9 1 1163.95 1222.84 28.63 o 2 -9 1 0.06 0.00 7.04 o 3 -9 1 270.42 238.30 11.78 o 4 -9 1 900.38 912.09 27.30 o 5 -9 1 220.41 182.71 20.25 o 6 -9 1 62.04 57.35 22.01 o 7 -9 1 31.91 18.78 17.32 o 8 -9 1 214.28 226.86 102.11 o 9 -9 1 500.59 548.87 46.65 o -9 -8 1 169.88 169.51 22.20 o -8 -8 1 63.54 37.45 15.62 o -7 -8 1 227.00 192.15 20.25 o -6 -8 1 138.11 101.57 12.43 o -5 -8 1 350.28 305.88 16.04 o -4 -8 1 15.29 8.61 9.68 o -3 -8 1 177.39 157.07 18.49 o -2 -8 1 681.35 658.98 13.03 o -1 -8 1 6.91 4.02 7.04 o 0 -8 1 93.88 83.77 8.02 o 1 -8 1 589.32 597.91 36.97 o 2 -8 1 18.07 16.43 5.50 o 3 -8 1 67.45 67.09 7.47 o 4 -8 1 5.84 10.56 7.47 o 5 -8 1 97.08 90.49 11.72 o 6 -8 1 1288.72 1329.25 125.88 o 7 -8 1 20.03 24.01 28.17 o 8 -8 1 38.39 42.57 24.65 o 9 -8 1 267.52 294.12 61.62 o 10 -8 1 5.78 -35.21 44.01 o -10 -7 1 18.92 -14.08 42.25 o -9 -7 1 318.43 335.24 31.23 o -8 -7 1 533.83 620.56 37.95 o -7 -7 1 836.12 849.50 72.18 o -6 -7 1 1009.96 1094.10 35.84 o -5 -7 1 79.47 70.15 14.08 o -4 -7 1 74.41 59.04 13.20 o -3 -7 1 1772.82 1849.41 34.33 o -2 -7 1 622.60 631.96 20.25 o -1 -7 1 77.02 58.16 4.53 o 0 -7 1 1174.84 1372.54 24.90 o 1 -7 1 549.92 540.58 12.45 o 2 -7 1 342.39 331.26 8.02 o 3 -7 1 943.69 954.76 19.19 o 4 -7 1 1688.71 1769.56 40.49 o 5 -7 1 50.69 26.85 9.06 o 6 -7 1 7.41 -0.10 11.44 o 7 -7 1 3.63 3.26 12.26 o 8 -7 1 55.99 63.61 14.76 o 9 -7 1 13.75 3.46 16.52 o 10 -7 1 231.47 161.97 58.10 o -10 -6 1 68.43 71.01 25.19 o -9 -6 1 109.35 105.88 22.89 o -8 -6 1 461.54 499.02 41.37 o -7 -6 1 8.37 12.68 12.26 o -6 -6 1 424.73 411.24 18.67 o -5 -6 1 2.60 5.58 7.16 o -4 -6 1 84.59 81.02 6.22 o -3 -6 1 2070.92 2266.12 31.23 o -2 -6 1 388.85 391.34 8.45 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