#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015625.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_2015625_Fobs loop_ _publ_author_name 'Coyle, Joanne L.' 'Fuller, Anna' 'McKee, Vickie' 'Nelson, Jane' _publ_section_title ; Comparison of copper imine and amine podates: geometric consequences of podand size and donor type ; _journal_coeditor_code SQ3035 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m472 _journal_page_last m476 _journal_volume 62 _journal_year 2006 _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 95.319 _cell_angle_gamma 90.000 _cell_length_a 13.1827 _cell_length_b 14.4846 _cell_length_c 16.9138 _exptl_crystal_F_000 1524.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file sq3035IVsup3.hkl _[local]_cod_data_source_block IV #BEGIN Tags that were not found in dictionaries: _shelx_title ' anna4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.66 _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 1 0 0 9293.08 6117.41 234.63 o 2 0 0 2794.80 2550.17 72.97 o 3 0 0 872.70 1222.67 290.45 o 4 0 0 20238.97 21435.70 469.12 o 5 0 0 50486.32 48894.38 1245.70 o 6 0 0 175.39 179.32 54.16 o 7 0 0 2805.16 2500.17 108.82 o 8 0 0 438.24 452.08 276.30 o 9 0 0 32451.89 30130.59 830.48 o 10 0 0 8281.32 7951.51 328.62 o 11 0 0 184.74 191.35 159.05 o 12 0 0 772.83 804.24 171.18 o 13 0 0 1053.44 858.31 185.21 o 14 0 0 1190.16 1494.35 442.41 o 15 0 0 834.52 552.24 193.89 o 1 1 0 720.33 614.38 22.28 o 2 1 0 4520.42 4052.48 74.60 o 3 1 0 29.89 23.20 36.81 o 4 1 0 1244.20 1230.84 50.81 o 5 1 0 670.11 607.50 43.94 o 6 1 0 45.83 35.48 36.39 o 7 1 0 992.14 1076.65 55.64 o 8 1 0 129.63 109.40 53.91 o 9 1 0 211.00 167.78 92.47 o 10 1 0 106.31 57.98 102.21 o 11 1 0 40.50 -106.72 106.72 o 12 1 0 7.36 34.30 102.75 o 13 1 0 111.03 -58.53 142.21 o 14 1 0 0.51 -69.66 118.57 o 15 1 0 1.05 -93.02 122.37 o 0 2 0 933.22 905.26 42.77 o 1 2 0 9460.04 9208.72 157.75 o 2 2 0 4457.16 4558.64 89.79 o 3 2 0 7146.79 7002.72 133.47 o 4 2 0 5460.02 5793.93 114.16 o 5 2 0 2292.65 2287.93 72.61 o 6 2 0 94.65 48.97 40.94 o 7 2 0 8949.27 7870.72 153.01 o 8 2 0 5410.67 4686.58 133.89 o 9 2 0 588.80 563.14 101.70 o 10 2 0 240.23 128.29 104.37 o 11 2 0 134.39 186.26 109.47 o 12 2 0 672.49 646.50 117.66 o 13 2 0 0.15 3.80 107.74 o 14 2 0 12.09 -76.67 126.75 o 15 2 0 77.95 -118.28 119.30 o 1 3 0 7459.62 7859.39 167.07 o 2 3 0 2245.66 2170.57 119.27 o 3 3 0 7330.06 6489.70 124.36 o 4 3 0 1095.37 1121.83 65.55 o 5 3 0 681.18 927.59 53.15 o 6 3 0 3004.29 2433.00 81.55 o 7 3 0 1104.26 1052.93 64.84 o 8 3 0 2942.13 2874.47 138.80 o 9 3 0 576.60 577.13 123.55 o 10 3 0 489.82 689.07 116.94 o 11 3 0 294.83 254.66 111.10 o 12 3 0 629.39 451.64 115.21 o 13 3 0 245.94 42.99 117.25 o 14 3 0 49.94 -7.04 136.91 o 15 3 0 481.34 359.82 130.14 o 0 4 0 56.05 62.26 53.78 o 1 4 0 17587.59 17628.55 277.57 o 2 4 0 3394.52 3719.68 88.97 o 3 4 0 1181.50 1654.25 62.25 o 4 4 0 3783.58 3480.32 90.07 o 5 4 0 3752.46 3482.14 94.01 o 6 4 0 1673.62 1718.56 73.33 o 7 4 0 64.95 12.44 53.49 o 8 4 0 365.67 432.30 78.07 o 9 4 0 3956.23 3825.21 162.28 o 10 4 0 1252.46 1299.52 136.56 o 11 4 0 155.03 122.86 127.12 o 12 4 0 623.61 259.62 109.90 o 13 4 0 0.30 -111.01 111.01 o 14 4 0 593.75 523.47 133.47 o 15 4 0 12.81 -118.93 118.93 o 1 5 0 8200.74 7525.26 138.73 o 2 5 0 8656.07 9015.45 179.13 o 3 5 0 2508.38 2105.78 73.97 o 4 5 0 1951.35 1975.43 98.87 o 5 5 0 1039.69 1164.15 65.72 o 6 5 0 2046.65 2263.05 86.91 o 7 5 0 1263.01 1388.08 79.67 o 8 5 0 5764.65 5462.66 155.03 o 9 5 0 5147.88 4775.90 181.49 o 10 5 0 1092.52 1388.85 134.57 o 11 5 0 86.67 63.62 121.28 o 12 5 0 1504.39 1640.85 188.20 o 13 5 0 319.55 231.48 122.95 o 14 5 0 215.19 138.04 131.16 o 0 6 0 5868.73 5557.84 162.01 o 1 6 0 0.68 -36.84 36.84 o 2 6 0 3613.16 3722.85 93.90 o 3 6 0 6592.29 6504.57 132.60 o 4 6 0 418.11 530.38 56.03 o 5 6 0 371.04 399.77 58.48 o 6 6 0 1136.23 1253.84 77.25 o 7 6 0 875.69 1088.05 83.08 o 8 6 0 225.57 264.46 76.74 o 9 6 0 412.62 436.60 122.90 o 10 6 0 0.23 51.16 103.90 o 11 6 0 90.15 56.46 101.45 o 12 6 0 1204.72 1276.40 137.34 o 13 6 0 253.47 191.60 121.65 o 14 6 0 19.02 114.76 124.14 o 1 7 0 33677.62 32689.77 503.54 o 2 7 0 1726.80 1791.01 75.14 o 3 7 0 37.80 1.12 48.64 o 4 7 0 520.83 511.31 59.63 o 5 7 0 658.00 846.66 70.40 o 6 7 0 3644.26 3571.42 119.21 o 7 7 0 375.09 314.84 78.33 o 8 7 0 2787.30 3075.69 125.46 o 9 7 0 1190.12 1383.15 130.94 o 10 7 0 4166.01 4022.87 172.71 o 11 7 0 394.79 285.06 111.69 o 12 7 0 129.98 67.30 114.26 o 13 7 0 397.25 326.68 166.46 o 14 7 0 102.29 117.80 149.66 o 0 8 0 15332.50 13768.23 334.92 o 1 8 0 2387.82 2250.71 84.03 o 2 8 0 5246.88 4667.93 115.89 o 3 8 0 536.22 532.00 62.07 o 4 8 0 659.40 835.91 87.29 o 5 8 0 210.74 286.19 69.75 o 6 8 0 53.25 155.65 75.93 o 7 8 0 2621.58 3054.82 137.02 o 8 8 0 214.45 205.40 90.28 o 9 8 0 2672.02 3196.87 158.17 o 10 8 0 1095.73 1237.68 142.13 o 11 8 0 44.03 96.85 108.45 o 12 8 0 1.87 -51.30 127.41 o 13 8 0 4.08 -129.94 129.94 o 1 9 0 1113.66 1207.69 72.47 o 2 9 0 1169.20 1432.60 78.66 o 3 9 0 2633.92 2674.92 103.60 o 4 9 0 882.66 904.83 81.68 o 5 9 0 224.54 313.44 114.74 o 6 9 0 382.97 262.27 83.48 o 7 9 0 1931.72 2024.56 116.49 o 8 9 0 839.80 1148.47 102.31 o 9 9 0 299.03 270.05 116.69 o 10 9 0 739.75 739.81 134.53 o 11 9 0 1015.18 966.11 148.51 o 12 9 0 133.47 52.73 133.47 o 13 9 0 1239.06 1147.96 208.73 o 0 10 0 2264.74 2333.84 137.37 o 1 10 0 272.71 211.84 69.83 o 2 10 0 3332.25 3198.55 115.49 o 3 10 0 11.18 -68.21 68.21 o 4 10 0 342.77 388.76 80.25 o 5 10 0 105.07 187.28 100.23 o 6 10 0 892.77 1072.10 131.94 o 7 10 0 2364.58 2864.09 141.32 o 8 10 0 520.61 529.53 99.55 o 9 10 0 2908.83 3204.85 185.00 o 10 10 0 188.45 147.70 162.64 o 11 10 0 2.57 -48.92 162.10 o 12 10 0 19.21 218.65 183.02 o 1 11 0 638.98 679.34 82.36 o 2 11 0 474.10 484.85 93.13 o 3 11 0 316.32 378.47 95.57 o 4 11 0 380.32 480.01 100.97 o 5 11 0 73.87 30.23 95.86 o 6 11 0 3.49 -2.49 92.62 o 7 11 0 882.01 850.42 123.40 o 8 11 0 494.22 402.72 119.62 o 9 11 0 28.49 -121.16 146.55 o 10 11 0 15.22 -160.30 160.30 o 11 11 0 108.35 235.80 359.74 o 12 11 0 142.68 141.80 183.25 o 0 12 0 9595.87 8794.25 349.14 o 1 12 0 4.15 -106.43 106.43 o 2 12 0 102.64 75.78 92.88 o 3 12 0 756.26 944.95 110.28 o 4 12 0 1062.44 1223.72 167.06 o 5 12 0 3228.60 3604.16 173.36 o 6 12 0 4.45 -12.27 116.14 o 7 12 0 84.71 181.76 120.66 o 8 12 0 22.59 -18.50 134.05 o 9 12 0 1434.16 1253.95 296.75 o 10 12 0 1169.84 1242.47 316.23 o 11 12 0 22.29 3.02 171.91 o 1 13 0 631.49 637.07 115.27 o 2 13 0 359.07 328.24 136.51 o 3 13 0 541.35 334.31 139.53 o 4 13 0 11.52 242.66 138.25 o 5 13 0 122.35 162.44 116.74 o 6 13 0 123.62 95.73 119.91 o 7 13 0 216.20 287.85 128.18 o 8 13 0 57.54 174.31 222.36 o 9 13 0 278.16 120.72 267.49 o 10 13 0 294.99 -172.44 172.44 o 0 14 0 766.40 1087.17 341.65 o 1 14 0 314.72 403.86 212.39 o 2 14 0 1507.84 1698.23 173.74 o 3 14 0 2394.36 2543.42 197.20 o 4 14 0 250.96 300.38 151.20 o 5 14 0 1056.57 1274.59 184.42 o 6 14 0 475.42 485.68 166.75 o 7 14 0 1106.16 1176.56 182.78 o 8 14 0 7.11 196.94 244.94 o 9 14 0 253.23 -91.81 175.52 o 1 15 0 146.04 577.30 326.07 o 2 15 0 15.25 199.67 221.09 o 3 15 0 159.86 439.39 224.24 o 4 15 0 67.42 318.50 221.10 o 5 15 0 0.79 378.31 223.77 o 6 15 0 632.89 884.12 176.90 o 7 15 0 8.27 224.10 159.56 o 0 16 0 2.34 567.78 336.83 o 1 16 0 392.38 425.75 227.43 o 2 16 0 26.62 385.64 225.18 o 3 16 0 61.89 297.01 220.26 o 4 16 0 595.48 722.57 234.42 o 5 16 0 784.21 1229.33 249.71 o 1 17 0 149.51 158.73 214.51 o 2 17 0 82.60 244.99 221.82 o -15 1 1 64.53 28.62 125.24 o -14 1 1 33.67 -44.25 119.01 o -13 1 1 356.78 225.03 116.35 o -12 1 1 2075.42 2338.23 193.41 o -11 1 1 1227.53 1296.22 137.65 o -10 1 1 4772.24 4370.75 220.27 o -9 1 1 1851.04 1807.03 123.02 o -8 1 1 5461.35 4911.41 164.49 o -7 1 1 600.27 546.45 99.32 o -6 1 1 1012.89 942.98 74.29 o -5 1 1 2378.15 2167.24 95.31 o -4 1 1 143.64 178.29 41.30 o -3 1 1 11162.70 10196.52 187.34 o -2 1 1 4997.43 4528.28 95.57 o -1 1 1 10103.68 10830.12 166.39 o 0 1 1 776.70 838.68 28.65 o 1 1 1 49832.12 51772.71 766.00 o 2 1 1 17297.63 17531.10 267.08 o 3 1 1 546.41 538.16 44.59 o 4 1 1 532.45 574.00 43.97 o 5 1 1 2133.05 2043.26 69.16 o 6 1 1 10368.03 9478.35 170.13 o 7 1 1 63.08 55.91 45.52 o 8 1 1 12391.18 11984.74 239.86 o 9 1 1 4046.61 3681.60 156.38 o 10 1 1 2534.38 2692.07 148.57 o 11 1 1 502.70 596.44 122.52 o 12 1 1 84.81 -7.97 100.54 o 13 1 1 358.15 332.88 145.46 o 14 1 1 430.89 300.77 124.62 o 15 1 1 725.87 513.15 137.69 o -15 2 1 5.85 -123.25 123.25 o -14 2 1 209.24 64.36 122.71 o -13 2 1 351.56 31.48 115.71 o -12 2 1 692.74 548.28 116.29 o -11 2 1 177.59 99.77 114.35 o -10 2 1 1308.69 1386.96 129.23 o -9 2 1 1415.67 1568.70 118.09 o -8 2 1 4114.42 3799.97 116.15 o -7 2 1 167.18 146.61 45.82 o -6 2 1 921.46 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233.80 o -1 4 1 6553.91 6618.64 141.54 o 0 4 1 63290.67 64512.08 955.25 o 1 4 1 440.80 617.28 44.19 o 2 4 1 2236.50 2275.99 70.33 o 3 4 1 1933.77 2069.92 72.01 o 4 4 1 4151.86 3716.74 91.98 o 5 4 1 7066.26 6310.75 128.67 o 6 4 1 8401.68 8500.24 162.39 o 7 4 1 2517.09 2453.26 91.60 o 8 4 1 47.29 27.58 63.92 o 9 4 1 14054.58 13378.11 308.33 o 10 4 1 1362.42 1547.27 133.46 o 11 4 1 73.79 -36.60 100.00 o 12 4 1 46.90 -103.68 103.68 o 13 4 1 631.54 623.60 129.04 o 14 4 1 322.09 246.32 126.52 o 15 4 1 1970.39 1927.30 166.56 o -14 5 1 0.40 -111.53 118.63 o -13 5 1 219.39 92.04 120.43 o -12 5 1 22.26 -87.91 103.99 o -11 5 1 0.35 97.85 103.83 o -10 5 1 128.75 12.62 109.01 o -9 5 1 59.72 91.77 98.73 o -8 5 1 1.17 6.14 96.48 o -7 5 1 24.64 -13.60 60.55 o -6 5 1 255.23 159.85 55.57 o -5 5 1 884.71 1085.67 65.62 o -4 5 1 1875.48 1951.11 77.04 o -3 5 1 63.70 60.91 41.31 o -2 5 1 288.29 478.32 45.90 o -1 5 1 6929.66 6862.13 129.75 o 0 5 1 2083.36 2015.98 75.68 o 1 5 1 599.25 569.17 43.93 o 2 5 1 3101.06 3127.80 82.53 o 3 5 1 1525.49 1684.03 65.73 o 4 5 1 1486.45 1578.55 65.96 o 5 5 1 2871.34 2878.57 89.83 o 6 5 1 2250.00 2347.25 89.93 o 7 5 1 1046.84 1273.89 77.19 o 8 5 1 0.23 30.00 67.92 o 9 5 1 1.63 19.42 94.01 o 10 5 1 681.00 847.92 121.23 o 11 5 1 238.51 57.10 107.75 o 12 5 1 909.90 897.02 144.93 o 13 5 1 365.91 307.86 122.15 o 14 5 1 1.55 -117.72 117.72 o -14 6 1 80.01 -49.13 119.24 o -13 6 1 623.24 532.81 136.29 o -12 6 1 2290.81 2305.86 157.44 o -11 6 1 1494.93 1809.14 148.75 o -10 6 1 99.84 98.90 107.12 o -9 6 1 5867.23 5877.77 266.86 o -8 6 1 1167.81 1196.64 100.81 o -7 6 1 7074.10 6915.56 161.16 o -6 6 1 860.72 950.46 73.84 o -5 6 1 19.13 -1.16 51.82 o -4 6 1 8336.25 8404.87 162.70 o -3 6 1 167.62 184.34 45.37 o -2 6 1 6826.57 6335.56 147.78 o -1 6 1 110.99 -6.20 37.63 o 0 6 1 18193.25 17637.97 282.65 o 1 6 1 469.83 486.76 45.41 o 2 6 1 11738.71 10998.50 190.50 o 3 6 1 10473.74 10171.10 200.41 o 4 6 1 1015.87 1138.42 66.60 o 5 6 1 694.41 723.24 63.10 o 6 6 1 882.45 1020.25 72.91 o 7 6 1 7870.14 7444.33 165.01 o 8 6 1 2633.52 2962.44 117.69 o 9 6 1 2547.78 3067.16 154.82 o 10 6 1 651.36 679.52 133.14 o 11 6 1 611.07 649.91 114.12 o 12 6 1 447.57 338.11 118.92 o 13 6 1 521.15 296.06 124.10 o 14 6 1 205.96 275.38 129.12 o -14 7 1 88.65 179.27 254.19 o -13 7 1 712.24 805.46 136.89 o -12 7 1 0.35 -111.03 111.03 o -11 7 1 285.91 222.29 144.85 o -10 7 1 878.38 1020.10 129.94 o -9 7 1 6.66 -102.46 102.46 o -8 7 1 112.60 136.42 90.39 o -7 7 1 1907.52 2447.26 135.81 o -6 7 1 687.07 969.84 101.79 o -5 7 1 14.06 7.86 57.50 o -4 7 1 535.60 543.52 61.46 o -3 7 1 1189.47 1293.00 67.81 o -2 7 1 6398.86 6791.37 140.15 o -1 7 1 987.85 906.18 65.82 o 0 7 1 142.59 126.63 43.39 o 1 7 1 18.92 -29.11 45.04 o 2 7 1 90.65 72.91 45.15 o 3 7 1 1744.13 2091.15 81.85 o 4 7 1 200.50 203.33 52.75 o 5 7 1 234.67 207.17 60.99 o 6 7 1 275.86 365.80 69.91 o 7 7 1 628.19 738.60 82.98 o 8 7 1 1497.03 1798.59 107.88 o 9 7 1 14.40 -30.34 99.19 o 10 7 1 2734.69 2992.95 155.03 o 11 7 1 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