#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/59/2015977.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_2015977_Fobs loop_ _publ_author_name 'Moreno, Yanko' 'Hermosilla, Patricio' 'Garland, Mar\'ia Teresa' 'Pe\~na, Octavio' 'Baggio, Ricardo' _publ_section_title ; Two polymorphic forms of a mixed zinc/copper biquinoline dihydrogenphosphate ; _journal_coeditor_code FA3081 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m249 _journal_page_last m252 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.791 _cell_angle_gamma 90.000 _cell_length_a 9.3801 _cell_length_b 20.5276 _cell_length_c 10.2991 _exptl_crystal_F_000 1047.60 _reflns_d_resolution_high 0.7549 _[local]_cod_data_source_file fa3081IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cobre_Bm in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 31944.57 35819.69 1677.31 o 4 0 0 4677.42 5100.37 93.83 o 6 0 0 4641.72 4672.61 169.81 o 8 0 0 734.09 654.97 94.32 o 10 0 0 238.54 273.71 82.60 o 12 0 0 30.55 156.08 81.33 o 1 1 0 3597.87 4296.65 98.58 o 2 1 0 9065.74 10157.49 248.31 o 3 1 0 7773.96 7500.82 207.08 o 4 1 0 2370.74 2119.51 43.91 o 5 1 0 1247.42 1123.64 38.09 o 6 1 0 1332.07 1284.61 67.60 o 7 1 0 598.34 577.37 58.76 o 8 1 0 85.98 99.68 38.31 o 9 1 0 175.86 184.31 47.35 o 10 1 0 200.55 224.05 54.90 o 11 1 0 213.70 198.28 55.83 o 12 1 0 111.16 217.71 72.44 o 0 2 0 1039.31 866.72 28.24 o 1 2 0 12515.44 15033.93 307.92 o 2 2 0 3664.37 3896.63 140.07 o 3 2 0 7.65 13.74 15.46 o 4 2 0 17.80 38.86 17.56 o 5 2 0 1506.68 1370.64 53.23 o 6 2 0 66.28 67.85 23.99 o 7 2 0 2327.28 2166.26 92.38 o 8 2 0 1134.99 1104.27 80.79 o 9 2 0 654.52 725.43 74.84 o 10 2 0 43.23 63.17 45.07 o 11 2 0 48.02 53.93 45.08 o 12 2 0 140.37 283.43 113.17 o 1 3 0 1935.04 2157.40 55.95 o 2 3 0 3494.58 3794.61 58.59 o 3 3 0 5559.25 5924.04 149.92 o 4 3 0 5476.29 5750.87 92.31 o 5 3 0 2109.24 1854.66 62.56 o 6 3 0 31.86 74.58 25.25 o 7 3 0 1607.19 1546.83 80.45 o 8 3 0 984.83 1044.29 79.91 o 9 3 0 68.53 103.24 41.72 o 10 3 0 270.68 282.22 57.99 o 11 3 0 134.70 160.26 55.57 o 0 4 0 14761.44 16973.58 495.66 o 1 4 0 10452.76 11647.10 206.91 o 2 4 0 13.41 46.27 13.79 o 3 4 0 545.33 614.19 33.87 o 4 4 0 69.95 77.37 22.15 o 5 4 0 69.55 99.83 25.65 o 6 4 0 1499.35 1425.09 62.12 o 7 4 0 2640.98 2573.79 101.17 o 8 4 0 2206.18 2086.79 99.99 o 9 4 0 0.74 11.78 31.61 o 10 4 0 45.39 71.08 41.56 o 11 4 0 195.13 197.56 67.70 o 1 5 0 1157.28 1123.30 37.91 o 2 5 0 811.81 748.84 29.15 o 3 5 0 4060.82 4525.97 110.79 o 4 5 0 8833.85 8749.73 200.17 o 5 5 0 367.57 373.43 36.55 o 6 5 0 5402.86 5262.39 111.51 o 7 5 0 4.80 -8.92 25.86 o 8 5 0 99.48 64.10 36.58 o 9 5 0 48.46 61.73 39.61 o 10 5 0 434.15 496.11 81.18 o 11 5 0 0.52 -6.65 44.85 o 0 6 0 24031.82 25905.24 800.66 o 1 6 0 18.44 30.57 13.78 o 2 6 0 1470.73 1392.43 41.64 o 3 6 0 2829.15 3024.80 73.23 o 4 6 0 81.07 138.67 17.00 o 5 6 0 167.53 143.81 29.10 o 6 6 0 1945.42 1803.32 71.39 o 7 6 0 222.61 256.03 46.93 o 8 6 0 16.75 18.15 30.65 o 9 6 0 722.79 774.55 77.29 o 10 6 0 0.61 -5.82 42.73 o 11 6 0 98.02 124.53 60.62 o 1 7 0 2402.47 2190.87 57.04 o 2 7 0 4562.63 5209.17 138.20 o 3 7 0 13273.86 13583.52 270.39 o 4 7 0 1198.39 1189.56 40.15 o 5 7 0 3175.42 3011.93 82.69 o 6 7 0 743.44 770.03 56.76 o 7 7 0 787.08 812.35 59.87 o 8 7 0 172.08 151.55 44.32 o 9 7 0 52.69 87.67 48.59 o 10 7 0 25.97 28.49 42.03 o 11 7 0 163.26 150.13 61.04 o 0 8 0 12869.84 13437.31 507.30 o 1 8 0 2688.64 2362.41 76.97 o 2 8 0 3318.86 3212.27 73.94 o 3 8 0 6.66 35.27 17.10 o 4 8 0 163.64 172.43 23.57 o 5 8 0 1049.86 993.51 53.50 o 6 8 0 1688.15 1574.39 69.70 o 7 8 0 47.87 48.34 31.71 o 8 8 0 385.35 354.53 68.26 o 9 8 0 176.42 153.61 59.70 o 10 8 0 1.80 47.21 47.53 o 11 8 0 297.69 275.70 73.80 o 1 9 0 757.86 666.65 32.08 o 2 9 0 7291.36 7336.14 157.86 o 3 9 0 735.90 931.49 40.80 o 4 9 0 1215.70 1089.46 44.35 o 5 9 0 49.26 12.86 24.26 o 6 9 0 202.40 191.94 37.81 o 7 9 0 2267.45 2143.34 100.59 o 8 9 0 1051.06 1022.78 97.13 o 9 9 0 72.37 56.04 44.06 o 10 9 0 425.43 444.58 71.98 o 11 9 0 48.84 107.28 67.48 o 0 10 0 581.79 451.46 42.27 o 1 10 0 4744.32 4252.10 94.78 o 2 10 0 2085.22 2000.42 53.65 o 3 10 0 241.84 313.57 32.48 o 4 10 0 37.50 39.77 23.43 o 5 10 0 1263.32 1200.69 71.98 o 6 10 0 23.74 16.42 33.14 o 7 10 0 625.73 604.13 67.75 o 8 10 0 1479.16 1538.45 114.69 o 9 10 0 158.55 163.34 60.29 o 10 10 0 300.71 385.87 79.53 o 1 11 0 38.55 58.64 18.39 o 2 11 0 146.67 103.87 21.20 o 3 11 0 878.06 770.78 41.40 o 4 11 0 457.68 434.31 50.24 o 5 11 0 962.61 914.77 69.39 o 6 11 0 460.11 500.90 61.48 o 7 11 0 110.46 97.66 40.57 o 8 11 0 59.87 75.80 43.95 o 9 11 0 1222.50 1209.25 113.63 o 10 11 0 111.87 161.58 56.50 o 0 12 0 1075.72 1081.75 68.36 o 1 12 0 249.17 217.90 26.59 o 2 12 0 1238.15 1171.99 46.48 o 3 12 0 736.50 716.20 49.78 o 4 12 0 289.54 220.26 48.51 o 5 12 0 156.37 142.18 40.20 o 6 12 0 540.60 603.27 65.00 o 7 12 0 1413.83 1487.29 95.73 o 8 12 0 228.90 201.18 58.01 o 9 12 0 925.56 914.02 103.36 o 10 12 0 35.96 25.12 42.42 o 1 13 0 263.25 280.75 29.87 o 2 13 0 37.23 24.00 22.87 o 3 13 0 650.71 632.25 49.74 o 4 13 0 2130.57 1974.12 89.84 o 5 13 0 2138.54 1970.81 95.44 o 6 13 0 1941.87 1805.59 95.77 o 7 13 0 294.74 281.93 53.79 o 8 13 0 24.15 75.38 40.53 o 9 13 0 0.36 16.87 44.97 o 10 13 0 259.68 373.50 77.78 o 0 14 0 1941.13 2023.86 90.76 o 1 14 0 1158.16 1082.88 56.47 o 2 14 0 62.47 64.90 26.02 o 3 14 0 848.53 812.88 56.36 o 4 14 0 834.90 840.40 69.00 o 5 14 0 35.52 37.34 33.81 o 6 14 0 1340.00 1360.41 90.15 o 7 14 0 205.42 177.81 49.76 o 8 14 0 704.73 789.82 82.80 o 9 14 0 93.99 136.64 56.72 o 10 14 0 37.29 133.93 84.10 o 1 15 0 48.87 49.38 26.91 o 2 15 0 2801.69 2431.43 83.57 o 3 15 0 683.58 703.44 57.07 o 4 15 0 567.50 579.98 62.48 o 5 15 0 1259.10 1248.08 86.98 o 6 15 0 4.53 -8.30 30.79 o 7 15 0 574.85 554.74 71.55 o 8 15 0 50.79 87.16 42.49 o 9 15 0 26.92 36.27 45.49 o 0 16 0 2904.58 2546.40 145.01 o 1 16 0 5857.94 5544.20 151.56 o 2 16 0 1122.56 1074.76 64.27 o 3 16 0 474.62 474.09 51.54 o 4 16 0 24.85 36.72 34.89 o 5 16 0 1885.86 1938.19 101.01 o 6 16 0 265.21 202.80 50.77 o 7 16 0 650.04 670.80 79.07 o 8 16 0 5.53 43.25 34.06 o 9 16 0 19.14 37.84 42.44 o 1 17 0 866.86 1013.76 75.76 o 2 17 0 1482.73 1356.08 72.08 o 3 17 0 1625.89 1547.61 76.60 o 4 17 0 837.16 898.32 76.51 o 5 17 0 36.98 23.18 36.46 o 6 17 0 94.29 120.39 43.05 o 7 17 0 85.81 168.44 49.35 o 8 17 0 15.37 52.51 42.68 o 9 17 0 24.76 51.08 43.76 o 0 18 0 1716.94 1627.97 128.80 o 1 18 0 2093.13 1995.55 99.78 o 2 18 0 957.38 1080.01 82.50 o 3 18 0 395.83 483.26 61.65 o 4 18 0 36.12 26.40 34.49 o 5 18 0 40.21 16.06 31.71 o 6 18 0 596.44 662.95 77.99 o 7 18 0 119.88 184.27 52.14 o 8 18 0 50.03 82.42 44.33 o 1 19 0 1103.51 1174.22 86.12 o 2 19 0 177.21 222.57 52.90 o 3 19 0 1814.95 1695.83 114.83 o 4 19 0 407.33 495.45 77.51 o 5 19 0 8.38 5.73 34.33 o 6 19 0 9.98 63.41 42.89 o 7 19 0 110.27 89.55 46.59 o 8 19 0 28.80 87.82 47.63 o 0 20 0 574.67 730.55 106.27 o 1 20 0 1984.08 2003.34 104.98 o 2 20 0 0.93 10.37 36.65 o 3 20 0 784.03 873.25 95.28 o 4 20 0 125.39 104.29 55.03 o 5 20 0 85.48 78.28 52.72 o 6 20 0 86.00 136.63 48.60 o 7 20 0 619.50 802.69 90.29 o 8 20 0 140.45 248.39 85.61 o 1 21 0 35.63 136.13 44.78 o 2 21 0 221.22 236.51 56.68 o 3 21 0 388.76 364.97 78.92 o 4 21 0 49.50 -14.01 39.02 o 5 21 0 644.00 659.98 93.90 o 6 21 0 36.09 16.53 47.26 o 7 21 0 97.51 108.72 43.79 o 0 22 0 661.34 672.10 114.25 o 1 22 0 2.08 53.59 41.84 o 2 22 0 332.03 469.55 68.81 o 3 22 0 68.61 197.27 63.61 o 4 22 0 0.19 -25.37 38.52 o 5 22 0 12.91 24.72 42.46 o 6 22 0 331.77 381.58 96.88 o 1 23 0 0.06 40.32 41.48 o 2 23 0 578.12 687.95 95.24 o 3 23 0 28.94 87.07 48.63 o 4 23 0 1088.02 1310.68 158.76 o 5 23 0 4.24 63.77 67.64 o 6 23 0 182.63 283.43 111.78 o 0 24 0 233.86 408.71 95.86 o 1 24 0 192.42 340.19 72.48 o 2 24 0 13.81 71.71 64.61 o 3 24 0 12.54 96.18 76.03 o 4 24 0 13.56 73.09 61.72 o 5 24 0 142.49 230.48 105.90 o 1 25 0 785.04 1113.64 147.92 o 2 25 0 0.05 33.91 139.12 o 0 26 0 214.64 275.82 129.78 o 1 26 0 302.92 484.36 99.93 o -11 0 1 613.66 543.47 115.59 o -9 0 1 2765.64 2521.96 160.79 o -7 0 1 87.07 78.02 46.65 o -5 0 1 6506.25 7077.08 126.77 o -3 0 1 668.26 744.02 39.61 o -1 0 1 21966.87 27257.48 495.15 o 1 0 1 12328.87 14868.44 413.67 o 3 0 1 27.03 62.70 20.20 o 5 0 1 7038.41 6573.13 284.82 o 7 0 1 592.59 628.65 86.28 o 9 0 1 1629.90 1459.32 139.09 o 11 0 1 342.26 336.71 96.76 o -12 1 1 42.69 156.42 64.30 o -11 1 1 77.59 75.50 53.03 o -10 1 1 128.19 108.34 43.04 o -9 1 1 30.29 46.65 35.16 o -8 1 1 1231.26 1153.95 80.04 o -7 1 1 494.31 510.39 55.17 o -6 1 1 15.98 12.28 17.53 o -5 1 1 657.12 821.14 35.78 o -4 1 1 966.33 1158.94 36.64 o -3 1 1 1409.65 1441.38 35.62 o -2 1 1 164.97 145.66 14.91 o -1 1 1 1173.30 1387.27 22.99 o 0 1 1 6452.89 7550.55 217.37 o 1 1 1 1322.73 1508.86 25.88 o 2 1 1 32088.36 36784.52 503.20 o 3 1 1 11740.03 12788.65 146.79 o 4 1 1 1938.83 1806.31 40.53 o 5 1 1 208.06 233.96 22.27 o 6 1 1 637.94 652.89 56.60 o 7 1 1 41.65 59.03 33.35 o 8 1 1 360.96 460.92 60.82 o 9 1 1 675.37 664.19 72.46 o 10 1 1 139.60 162.25 51.34 o 11 1 1 47.47 52.27 48.04 o -12 2 1 1.32 84.10 88.94 o -11 2 1 15.38 44.16 39.93 o -10 2 1 279.81 324.26 61.12 o -9 2 1 64.44 89.13 37.73 o -8 2 1 1146.03 1113.62 79.82 o -7 2 1 1048.49 1053.88 62.90 o -6 2 1 1263.57 1143.29 53.69 o -5 2 1 315.69 399.61 27.86 o -4 2 1 753.84 776.80 30.99 o -3 2 1 1368.49 1451.41 35.62 o -2 2 1 6183.47 6814.39 91.36 o -1 2 1 13336.15 15886.02 243.70 o 0 2 1 17473.67 21009.99 334.40 o 1 2 1 15616.61 19234.74 190.08 o 2 2 1 3471.89 3873.92 63.19 o 3 2 1 1658.43 1733.22 65.54 o 4 2 1 1975.54 1828.30 51.04 o 5 2 1 0.54 -1.02 19.75 o 6 2 1 6820.87 6438.30 143.18 o 7 2 1 1617.30 1453.21 79.92 o 8 2 1 295.14 228.62 49.31 o 9 2 1 404.72 506.43 68.62 o 10 2 1 135.30 171.97 54.15 o 11 2 1 86.34 142.26 56.21 o -11 3 1 1.07 -2.49 45.59 o -10 3 1 532.52 603.86 74.26 o -9 3 1 364.40 478.79 63.63 o -8 3 1 13.68 27.82 30.34 o -7 3 1 333.70 346.35 48.15 o -6 3 1 6365.33 6163.73 114.99 o -5 3 1 287.06 320.43 25.25 o -4 3 1 5832.27 5427.12 112.73 o -3 3 1 2090.98 2282.18 43.69 o -2 3 1 1075.33 1171.67 37.52 o -1 3 1 789.93 863.30 28.39 o 0 3 1 298.51 289.59 13.47 o 1 3 1 19662.29 23191.33 243.69 o 2 3 1 1354.60 1377.15 32.53 o 3 3 1 9916.04 10597.63 122.41 o 4 3 1 1692.81 1731.08 56.31 o 5 3 1 49.05 39.77 21.67 o 6 3 1 0.39 -8.23 19.94 o 7 3 1 1.81 28.36 30.85 o 8 3 1 538.26 543.07 64.23 o 9 3 1 62.68 128.21 45.61 o 10 3 1 848.26 869.94 87.53 o 11 3 1 155.85 189.02 59.65 o 12 3 1 53.48 312.16 103.13 o -11 4 1 6.60 14.60 49.15 o -10 4 1 31.79 87.25 48.72 o -9 4 1 1184.87 1125.30 86.50 o -8 4 1 40.99 23.84 32.11 o -7 4 1 1897.99 1631.75 81.00 o -6 4 1 13.13 11.78 21.21 o -5 4 1 1969.45 2194.92 67.06 o -4 4 1 6420.77 6789.95 97.23 o -3 4 1 12385.42 13010.12 260.47 o -2 4 1 14792.91 16406.84 180.23 o -1 4 1 10427.01 11598.73 111.83 o 0 4 1 563.76 580.15 20.65 o 1 4 1 3945.00 4447.23 67.12 o 2 4 1 1421.00 1475.23 38.37 o 3 4 1 6825.74 7127.52 97.00 o 4 4 1 332.26 449.59 35.30 o 5 4 1 3704.54 3415.94 93.38 o 6 4 1 643.04 655.54 48.37 o 7 4 1 1212.68 1188.48 75.27 o 8 4 1 736.59 744.45 71.86 o 9 4 1 1304.10 1154.10 90.66 o 10 4 1 103.33 217.46 59.64 o 11 4 1 10.81 63.27 47.92 o -11 5 1 517.17 492.27 86.94 o -10 5 1 7.22 53.43 47.63 o -9 5 1 436.01 466.45 56.65 o -8 5 1 1102.97 939.23 85.17 o -7 5 1 2898.29 2677.33 88.32 o -6 5 1 628.88 703.78 49.61 o -5 5 1 13111.16 12884.91 155.24 o -4 5 1 269.35 232.10 22.34 o -3 5 1 3635.41 3449.23 56.32 o -2 5 1 1547.00 1709.00 36.66 o -1 5 1 722.35 763.06 32.47 o 0 5 1 1160.96 1184.05 29.62 o 1 5 1 128.75 130.39 16.88 o 2 5 1 7909.37 9047.87 149.20 o 3 5 1 1143.92 1073.38 44.57 o 4 5 1 1379.31 1509.63 73.17 o 5 5 1 398.85 404.84 38.27 o 6 5 1 209.10 202.78 40.91 o 7 5 1 23.42 32.86 28.12 o 8 5 1 691.43 621.46 68.17 o 9 5 1 440.31 571.58 71.08 o 10 5 1 171.73 181.16 53.43 o 11 5 1 168.46 217.52 67.39 o -11 6 1 134.23 143.90 59.43 o -10 6 1 109.61 177.02 63.31 o -9 6 1 631.79 582.82 83.53 o -8 6 1 9.10 22.39 30.71 o -7 6 1 6.57 8.73 25.05 o -6 6 1 3.18 19.31 22.44 o -5 6 1 614.66 642.46 43.79 o -4 6 1 11445.50 12037.99 232.18 o -3 6 1 155.01 191.63 20.57 o -2 6 1 21836.33 23199.04 310.90 o -1 6 1 2123.87 1962.74 49.06 o 0 6 1 8605.27 8997.21 76.62 o 1 6 1 3604.37 3608.54 55.82 o 2 6 1 2375.45 2383.37 49.64 o 3 6 1 3.46 20.94 14.86 o 4 6 1 3484.60 3335.24 80.42 o 5 6 1 378.72 335.58 37.89 o 6 6 1 4752.38 4466.29 108.13 o 7 6 1 3.63 15.63 29.42 o 8 6 1 1711.63 1660.59 92.71 o 9 6 1 32.88 59.78 40.33 o 10 6 1 107.73 79.06 51.52 o 11 6 1 142.16 131.82 56.88 o -11 7 1 123.37 165.63 63.94 o -10 7 1 105.01 159.98 49.97 o -9 7 1 25.54 33.03 43.49 o -8 7 1 9.86 32.59 40.21 o -7 7 1 56.08 63.84 30.17 o -6 7 1 4829.71 4359.77 109.60 o -5 7 1 1815.37 1799.16 65.05 o -4 7 1 4176.00 4133.49 89.69 o -3 7 1 386.28 484.91 28.79 o -2 7 1 2825.09 3374.52 66.83 o -1 7 1 1245.89 1287.51 32.91 o 0 7 1 864.43 819.02 28.16 o 1 7 1 1178.78 1283.55 38.12 o 2 7 1 14646.19 15120.99 295.97 o 3 7 1 1166.19 1034.40 40.11 o 4 7 1 1845.49 1661.76 45.02 o 5 7 1 512.78 478.93 43.18 o 6 7 1 1506.14 1377.35 67.22 o 7 7 1 1297.37 1274.35 82.25 o 8 7 1 1783.33 1723.00 96.14 o 9 7 1 40.88 54.18 39.11 o 10 7 1 211.31 241.57 71.00 o 11 7 1 5.05 9.43 43.09 o -11 8 1 159.55 244.38 69.67 o -10 8 1 536.24 604.18 91.93 o -9 8 1 192.07 227.44 61.19 o -8 8 1 153.36 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