#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:01:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180906 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/47/2104708.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_2104708_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 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 99.347 _cell_angle_gamma 90.000 _cell_length_a 18.6039 _cell_length_b 9.3611 _cell_length_c 31.5795 _exptl_crystal_F_000 2608.00 _reflns_d_resolution_high 0.7704 _cod_data_source_file zb50122sup3.hkl _cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' k05127 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 506.03 _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 2 0 0 9615.18 9953.19 177.38 o 4 0 0 64.70 124.83 13.14 o 6 0 0 28192.89 26962.31 453.31 o 8 0 0 25797.01 26436.73 459.88 o 10 0 0 23732.97 24853.41 479.59 o 12 0 0 24394.02 24597.19 486.16 o 14 0 0 1301.05 1149.71 91.98 o 16 0 0 5459.97 5367.50 203.66 o 18 0 0 10378.06 11142.32 361.34 o 20 0 0 3770.84 4171.80 210.23 o 1 1 0 3544.03 3537.89 41.81 o 3 1 0 4899.43 4693.05 65.70 o 5 1 0 2862.37 2685.20 62.41 o 7 1 0 20253.89 20798.35 239.43 o 9 1 0 10815.11 11041.09 148.44 o 11 1 0 24588.18 25222.63 354.81 o 13 1 0 6960.02 7077.81 113.18 o 15 1 0 132.36 99.48 62.41 o 17 1 0 3937.89 4022.83 197.09 o 19 1 0 1374.40 1404.34 110.34 o 21 1 0 1822.01 1869.60 159.01 o 23 1 0 35.78 -104.51 157.14 o 0 2 0 7711.54 7615.09 166.47 o 2 2 0 21589.57 20917.73 229.64 o 4 2 0 3860.21 3548.11 51.10 o 6 2 0 2667.19 2708.50 72.27 o 8 2 0 13110.45 13476.96 173.79 o 10 2 0 3.36 50.37 20.52 o 12 2 0 41.68 25.12 39.28 o 14 2 0 36.00 -54.95 118.26 o 16 2 0 2832.91 2769.23 233.23 o 18 2 0 158.83 190.93 73.89 o 20 2 0 72.18 121.54 98.55 o 22 2 0 493.96 385.59 119.72 o 1 3 0 1745.57 1812.22 78.84 o 3 3 0 18.38 0.00 13.94 o 5 3 0 5868.64 6114.46 80.40 o 7 3 0 209.09 203.02 32.85 o 9 3 0 1493.41 1312.05 39.28 o 11 3 0 333.70 365.65 36.30 o 13 3 0 116.57 42.70 46.46 o 15 3 0 2318.75 2162.02 111.69 o 17 3 0 86.68 90.66 69.22 o 19 3 0 137.75 82.63 100.78 o 21 3 0 88.85 328.19 189.02 o 23 3 0 107.40 214.03 187.76 o 0 4 0 3052.32 2433.89 71.89 o 2 4 0 10510.66 10711.07 140.27 o 4 4 0 16122.46 15511.71 216.80 o 6 4 0 8637.99 8114.00 106.54 o 8 4 0 22137.38 22179.30 271.73 o 10 4 0 4323.82 4447.82 83.62 o 12 4 0 1575.91 1557.22 124.83 o 14 4 0 18.45 50.46 56.83 o 16 4 0 4486.73 4879.30 190.52 o 18 4 0 5631.87 5601.53 168.09 o 20 4 0 401.72 172.66 272.65 o 22 4 0 236.70 -15.33 164.24 o 1 5 0 9783.41 9596.38 141.63 o 3 5 0 1662.39 1677.05 45.76 o 5 5 0 7616.91 8094.59 111.49 o 7 5 0 1597.37 1687.88 82.12 o 9 5 0 11.68 16.42 32.52 o 11 5 0 3315.12 3327.39 76.55 o 13 5 0 3808.58 4061.69 110.34 o 15 5 0 4862.20 4775.67 168.89 o 17 5 0 205.99 181.71 95.15 o 19 5 0 349.84 306.90 190.52 o 21 5 0 28.34 -15.46 173.03 o 0 6 0 3751.22 3819.59 111.20 o 2 6 0 4464.53 4647.51 111.69 o 4 6 0 280.05 199.50 34.61 o 6 6 0 282.23 210.23 42.51 o 8 6 0 16387.13 17638.03 281.77 o 10 6 0 2478.94 2441.37 98.55 o 12 6 0 2476.69 2595.06 102.20 o 14 6 0 448.79 525.92 137.97 o 16 6 0 384.43 198.61 269.36 o 18 6 0 0.14 -17.83 256.22 o 20 6 0 1563.51 1659.34 263.47 o 1 7 0 1036.90 970.50 53.27 o 3 7 0 7126.42 7799.97 180.67 o 5 7 0 10.89 -3.48 39.28 o 7 7 0 4799.80 4782.75 233.23 o 9 7 0 333.87 350.20 55.75 o 11 7 0 318.34 229.54 128.11 o 13 7 0 258.74 164.08 94.47 o 15 7 0 52.48 121.96 127.69 o 17 7 0 26.55 253.35 131.85 o 19 7 0 97.16 231.05 171.54 o 0 8 0 3650.45 3879.26 139.13 o 2 8 0 5049.88 5499.84 134.17 o 4 8 0 379.59 321.94 59.55 o 6 8 0 412.25 326.31 57.93 o 8 8 0 1218.69 1005.56 69.68 o 10 8 0 4506.91 4480.73 145.69 o 12 8 0 3275.89 3843.32 239.80 o 14 8 0 572.87 419.87 127.69 o 16 8 0 0.21 128.38 215.96 o 1 9 0 1460.57 1366.66 80.19 o 3 9 0 127.12 158.18 59.86 o 5 9 0 94.83 185.80 82.12 o 7 9 0 1091.41 1038.97 108.90 o 9 9 0 27.17 123.89 92.36 o 11 9 0 2703.53 3125.84 199.97 o 13 9 0 1082.80 1394.33 199.32 o 15 9 0 102.61 150.42 263.47 o 0 10 0 8412.94 8534.70 551.86 o 2 10 0 2388.87 2419.00 167.53 o 4 10 0 0.10 27.80 86.29 o 6 10 0 11.47 -28.71 160.96 o 8 10 0 1329.18 1439.72 129.08 o 10 10 0 569.83 591.64 180.67 o 12 10 0 1632.93 1579.95 198.95 o 1 11 0 1289.74 1127.69 136.27 o 3 11 0 60.26 18.87 101.83 o 5 11 0 707.87 1126.56 205.40 o 7 11 0 145.72 35.46 168.37 o 9 11 0 152.49 -68.00 130.88 o 0 12 0 1.50 -177.62 233.23 o 2 12 0 610.84 836.23 259.51 o -23 1 1 397.25 554.35 257.63 o -21 1 1 78.06 -55.84 114.97 o -19 1 1 1264.23 1156.28 109.10 o -17 1 1 225.73 223.37 65.04 o -15 1 1 3.47 15.42 53.27 o -13 1 1 6381.26 6807.14 117.85 o -11 1 1 6094.84 6024.62 94.47 o -9 1 1 26619.70 27460.87 341.42 o -7 1 1 79273.11 80769.56 1000.21 o -5 1 1 154912.59 155562.30 2220.94 o -3 1 1 8650.50 7525.94 90.50 o -1 1 1 7933.90 7954.07 91.52 o 1 1 1 45811.40 42810.65 521.75 o 3 1 1 12103.62 11763.27 144.01 o 5 1 1 59776.19 61139.01 763.82 o 7 1 1 43507.70 46388.27 522.85 o 9 1 1 24853.67 24574.90 297.45 o 11 1 1 21539.15 21641.62 310.83 o 13 1 1 31.32 -37.16 37.16 o 15 1 1 134.87 154.55 48.61 o 17 1 1 7138.89 7700.12 204.40 o 19 1 1 673.80 689.68 105.64 o 21 1 1 86.21 -4.87 154.39 o 23 1 1 10.08 79.78 146.40 o -22 2 1 957.12 909.69 146.28 o -20 2 1 430.82 427.17 105.45 o -18 2 1 447.87 396.41 86.81 o -16 2 1 35.76 23.54 55.17 o -14 2 1 613.77 638.10 88.69 o -12 2 1 7078.26 7543.59 134.48 o -10 2 1 7735.26 7859.58 117.85 o -8 2 1 925.70 1050.85 55.84 o -6 2 1 29.55 5.26 22.99 o -4 2 1 445.51 427.14 18.58 o -2 2 1 6619.91 5852.58 72.60 o 0 2 1 6871.30 7110.23 131.40 o 2 2 1 535.04 546.00 19.71 o 4 2 1 3958.08 4011.06 55.75 o 6 2 1 136.85 166.32 15.77 o 8 2 1 398.98 353.40 36.13 o 10 2 1 8218.03 8924.73 113.18 o 12 2 1 672.91 710.84 114.97 o 14 2 1 3165.96 2986.95 91.52 o 16 2 1 3184.56 3092.83 124.83 o 18 2 1 319.58 96.75 75.71 o 20 2 1 293.34 304.11 104.45 o 22 2 1 188.63 -44.53 188.10 o -23 3 1 339.67 126.34 146.69 o -21 3 1 39.77 262.61 246.37 o -19 3 1 889.51 1080.43 187.24 o -17 3 1 181.97 147.16 65.60 o -15 3 1 319.38 246.24 62.59 o -13 3 1 45.18 -32.50 43.95 o -11 3 1 115.16 47.74 34.61 o -9 3 1 95.22 36.13 29.56 o -7 3 1 26012.90 24173.12 308.90 o -5 3 1 14740.79 15867.76 188.10 o -3 3 1 2376.59 2921.02 43.95 o -1 3 1 35270.60 35464.33 417.18 o 1 3 1 34449.91 34589.18 389.48 o 3 3 1 126.18 122.34 13.94 o 5 3 1 597.30 875.39 25.24 o 7 3 1 7299.86 7391.95 99.80 o 9 3 1 37145.47 40149.75 506.11 o 11 3 1 216.89 213.87 31.53 o 13 3 1 101.56 154.39 46.46 o 15 3 1 3973.59 3950.17 115.03 o 17 3 1 1232.44 1203.25 100.94 o 19 3 1 1319.54 1166.66 113.03 o 21 3 1 1438.04 1467.08 161.76 o -22 4 1 4.64 -199.76 199.76 o -20 4 1 111.24 163.53 128.11 o -18 4 1 6.72 -26.83 80.19 o -16 4 1 101.21 248.76 83.61 o -14 4 1 3070.76 3153.02 105.64 o -12 4 1 3049.59 2945.22 86.81 o -10 4 1 2338.87 2408.05 91.98 o -8 4 1 4917.04 5321.32 95.26 o -6 4 1 2409.53 2427.88 43.95 o -4 4 1 34900.91 37871.97 448.27 o -2 4 1 8227.77 9020.59 141.25 o 0 4 1 710.40 603.31 36.13 o 2 4 1 447.03 441.06 19.71 o 4 4 1 1945.89 2095.75 41.81 o 6 4 1 316.86 256.89 23.23 o 8 4 1 4723.42 5376.71 144.53 o 10 4 1 10681.55 11275.85 157.74 o 12 4 1 353.10 312.07 45.76 o 14 4 1 588.10 484.51 55.84 o 16 4 1 1518.87 1253.65 95.26 o 18 4 1 176.69 82.12 88.26 o 20 4 1 86.92 99.07 113.65 o 22 4 1 356.65 489.80 160.81 o -21 5 1 197.91 -21.71 147.82 o -19 5 1 6758.12 7507.92 236.70 o -17 5 1 564.59 528.24 94.51 o -15 5 1 2334.76 2266.17 127.52 o -13 5 1 38.31 52.11 67.24 o -11 5 1 3179.10 3380.67 83.23 o -9 5 1 259.10 214.64 34.61 o -7 5 1 3828.03 3896.77 74.33 o -5 5 1 8505.16 8467.45 113.74 o -3 5 1 18011.21 18114.04 219.38 o -1 5 1 17404.97 17926.85 246.08 o 1 5 1 51997.97 55410.82 1061.02 o 3 5 1 11.85 31.39 20.52 o 5 5 1 9595.79 9794.36 129.83 o 7 5 1 281.92 268.06 32.52 o 9 5 1 2073.81 2007.84 62.41 o 11 5 1 7701.10 8049.08 135.57 o 13 5 1 822.90 768.81 108.40 o 15 5 1 1472.23 1249.54 105.58 o 17 5 1 863.94 952.62 104.15 o 19 5 1 9.41 0.55 220.09 o 21 5 1 4606.34 5187.37 515.73 o -20 6 1 912.14 1053.69 232.79 o -18 6 1 3543.54 3830.88 190.72 o -16 6 1 16.90 -81.50 96.24 o -14 6 1 148.66 51.79 75.35 o -12 6 1 722.96 747.10 94.47 o -10 6 1 4956.32 5401.19 118.39 o -8 6 1 4100.23 4227.11 147.82 o -6 6 1 720.52 706.23 105.12 o -4 6 1 988.16 972.32 43.95 o -2 6 1 5641.65 5767.28 111.69 o 0 6 1 621.10 573.67 55.84 o 2 6 1 92.07 67.21 29.93 o 4 6 1 3622.27 3581.21 72.60 o 6 6 1 4110.69 4466.10 137.96 o 8 6 1 4968.01 5056.05 102.20 o 10 6 1 1926.10 2007.28 71.89 o 12 6 1 17.29 20.80 55.17 o 14 6 1 190.04 291.12 344.91 o 16 6 1 146.89 226.66 152.89 o 18 6 1 33.68 -119.86 184.42 o 20 6 1 2.62 93.38 168.66 o -19 7 1 666.85 457.50 157.81 o -17 7 1 1427.58 1486.47 196.41 o -15 7 1 3491.66 3934.17 217.51 o -13 7 1 1479.86 1450.91 180.67 o -11 7 1 104.68 23.23 124.83 o -9 7 1 1917.61 1800.06 147.82 o -7 7 1 5482.89 5567.17 160.96 o -5 7 1 4392.68 4153.59 107.33 o -3 7 1 703.22 523.20 105.12 o -1 7 1 2760.16 2760.06 88.69 o 1 7 1 1979.15 1869.35 62.59 o 3 7 1 373.90 283.09 43.73 o 5 7 1 1623.98 1515.21 71.00 o 7 7 1 4752.62 5182.40 122.52 o 9 7 1 11136.01 11739.39 226.35 o 11 7 1 1462.64 1166.05 108.40 o 13 7 1 1381.48 1573.15 173.78 o 15 7 1 17.61 76.84 139.12 o 17 7 1 3841.09 4203.24 407.33 o 19 7 1 19.08 -217.37 241.21 o -18 8 1 22.25 -184.67 312.06 o -16 8 1 1606.14 1508.50 201.88 o -14 8 1 397.40 355.97 112.05 o -12 8 1 166.03 222.81 95.26 o -10 8 1 0.23 -77.64 85.41 o -8 8 1 121.97 80.48 67.60 o -6 8 1 670.85 668.82 91.98 o -4 8 1 24.76 24.64 53.46 o -2 8 1 1117.57 1013.23 61.56 o 0 8 1 11075.20 11956.85 201.72 o 2 8 1 14152.40 14665.37 268.35 o 4 8 1 6055.79 6019.38 174.10 o 6 8 1 98.08 73.41 53.27 o 8 8 1 1453.97 1313.13 101.83 o 10 8 1 5682.05 6111.86 344.91 o 12 8 1 655.63 542.13 118.26 o 14 8 1 517.00 475.82 218.19 o 16 8 1 913.48 765.31 230.30 o -15 9 1 561.47 346.07 171.13 o -13 9 1 34.58 -15.54 118.39 o -11 9 1 4740.01 5425.48 231.56 o -9 9 1 170.38 114.88 81.42 o -7 9 1 22.93 108.23 85.01 o -5 9 1 144.70 101.42 72.60 o -3 9 1 4936.58 4670.40 124.40 o -1 9 1 3557.80 3611.15 116.76 o 1 9 1 4948.93 5216.24 367.91 o 3 9 1 775.66 592.30 66.29 o 5 9 1 5012.03 5337.64 433.60 o 7 9 1 1560.77 1359.93 99.15 o 9 9 1 829.20 930.47 108.17 o 11 9 1 2097.76 2059.25 152.46 o 13 9 1 969.34 1123.56 157.13 o 15 9 1 73.11 295.88 254.37 o -12 10 1 908.40 703.13 148.09 o -10 10 1 220.33 115.21 129.08 o -8 10 1 1951.43 2124.64 145.20 o -6 10 1 946.30 1090.33 183.95 o -4 10 1 1084.35 1096.68 100.94 o -2 10 1 5101.01 5253.56 427.03 o 0 10 1 3.90 -68.12 86.81 o 2 10 1 1174.33 1166.90 131.40 o 4 10 1 1647.25 1933.24 113.65 o 6 10 1 9.39 -34.04 97.23 o 8 10 1 0.14 -97.87 97.87 o 10 10 1 116.35 -29.56 139.37 o 12 10 1 1159.13 1515.62 164.16 o -9 11 1 507.38 800.00 686.54 o -7 11 1 71.71 24.76 149.64 o -5 11 1 387.25 277.04 206.95 o -3 11 1 1701.20 1548.61 145.84 o -1 11 1 56.39 -6.02 110.34 o 1 11 1 692.87 412.97 122.37 o 3 11 1 1026.35 977.61 210.23 o 5 11 1 10.64 -125.16 125.16 o 7 11 1 95.48 -22.99 134.72 o 9 11 1 2357.86 2401.76 183.95 o -2 12 1 114.11 93.47 158.03 o 0 12 1 0.43 157.67 177.38 o 2 12 1 59.44 13.86 148.44 o -22 0 2 3490.22 3146.92 302.21 o -20 0 2 5513.71 6287.26 289.07 o -18 0 2 2648.59 2627.91 170.81 o -16 0 2 3444.68 3291.45 151.10 o -14 0 2 2258.65 2076.05 105.12 o -12 0 2 16908.08 16115.63 315.35 o -10 0 2 16771.47 17416.44 361.34 o -8 0 2 16593.95 16660.92 315.35 o -6 0 2 21464.68 21108.65 394.19 o -4 0 2 19282.51 20399.11 348.20 o -2 0 2 3948.34 3764.47 65.70 o 0 0 2 10073.23 10242.26 190.52 o 2 0 2 59344.34 56329.15 1031.45 o 4 0 2 6781.64 6747.15 118.26 o 6 0 2 39.23 72.27 19.71 o 8 0 2 11266.83 10590.46 197.09 o 10 0 2 32384.55 32257.54 591.28 o 12 0 2 2751.16 2930.11 105.12 o 14 0 2 5571.51 5985.05 177.38 o 16 0 2 2743.96 2857.85 164.24 o 18 0 2 4175.42 4651.39 210.23 o 20 0 2 1786.36 1235.12 223.37 o 22 0 2 2828.96 2785.58 256.22 o -23 1 2 36.43 44.90 188.61 o -21 1 2 644.40 535.59 115.35 o -19 1 2 341.37 394.05 105.12 o -17 1 2 1081.05 807.65 74.05 o -15 1 2 229.07 235.22 111.69 o -13 1 2 1702.14 1727.52 55.17 o -11 1 2 7207.73 7656.96 115.03 o -9 1 2 3688.50 4517.77 69.68 o -7 1 2 2503.79 2655.64 45.76 o -5 1 2 8255.17 8073.52 99.15 o -3 1 2 203.21 161.03 9.29 o -1 1 2 265.72 282.65 9.29 o 1 1 2 116.62 128.19 4.65 o 3 1 2 21003.81 20527.26 305.49 o 5 1 2 15016.25 13741.11 171.99 o 7 1 2 612.11 507.39 20.52 o 9 1 2 20160.67 22054.28 261.75 o 11 1 2 1133.07 1366.88 45.99 o 13 1 2 303.77 240.74 41.04 o 15 1 2 472.37 367.91 52.07 o 17 1 2 1972.84 2037.39 134.68 o 19 1 2 846.09 973.41 115.03 o 21 1 2 102.75 54.40 111.74 o 23 1 2 61.32 286.88 164.24 o -22 2 2 2689.62 2887.60 269.36 o -20 2 2 6244.85 6361.15 371.19 o -18 2 2 505.07 332.03 75.71 o -16 2 2 79.21 22.86 57.93 o -14 2 2 4479.99 4382.31 154.39 o -12 2 2 12886.85 12472.77 197.18 o -10 2 2 10786.68 11452.37 159.82 o -8 2 2 4209.05 4300.39 105.12 o -6 2 2 4510.08 4869.44 134.68 o -4 2 2 1328.05 1159.80 23.23 o -2 2 2 165912.33 167571.69 4911.13 o 0 2 2 18530.83 18063.98 233.74 o 2 2 2 1907.38 2191.06 32.52 o 4 2 2 3737.99 3668.38 53.27 o 6 2 2 38387.83 39388.11 497.19 o 8 2 2 5074.72 5530.62 83.23 o 10 2 2 53126.02 54676.30 659.77 o 12 2 2 5792.63 5262.38 147.82 o 14 2 2 339.13 209.27 52.07 o 16 2 2 2834.41 2981.48 109.10 o 18 2 2 916.48 1111.75 134.68 o 20 2 2 2543.29 2535.19 167.53 o 22 2 2 119.34 319.87 211.46 o -23 3 2 106.61 -173.61 173.61 o -21 3 2 3612.37 4170.10 221.44 o -19 3 2 84.91 121.99 141.25 o -17 3 2 1233.62 1134.35 87.46 o -15 3 2 309.11 278.86 85.41 o -13 3 2 1166.33 941.62 62.59 o -11 3 2 3002.12 3342.78 76.55 o -9 3 2 9230.68 9538.53 128.11 o -7 3 2 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