#------------------------------------------------------------------------------ #$Date: 2016-01-28 16:16:35 +0200 (Thu, 28 Jan 2016) $ #$Revision: 175236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/10/09/1100908.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_1100908 loop_ _publ_author_name 'Baggio, Ricardo' 'Foxman, Bruce' 'Garland, Maria Teresa' 'Perec, Mireille' 'Shang, Wen' _publ_section_title ; Aquabis(crotonato)bis(pyridine)copper(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e505 _journal_page_last e506 _journal_paper_doi 10.1107/S0108270100013937 _journal_volume 56 _journal_year 2000 _cell_angle_alpha 90.000 _cell_angle_beta 91.097 _cell_angle_gamma 90.000 _cell_length_a 15.9215 _cell_length_b 5.7331 _cell_length_c 21.3410 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file qa0401Isup2.hkl _cod_data_source_block I _shelx_title ' cucroto in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 355.66 _shelx_f_squared_multiplier 1.000 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 29132.77 29653.36 121.17 o 4 0 0 4245.00 4287.59 68.45 o 6 0 0 853.46 1051.52 29.08 o 8 0 0 8169.50 8014.46 137.65 o 10 0 0 1898.29 1710.07 45.23 o 12 0 0 3126.76 3249.08 78.79 o 14 0 0 1475.39 1571.03 49.11 o 16 0 0 1654.93 1642.32 58.25 o 18 0 0 1451.35 1505.85 61.42 o 1 1 0 38122.72 34011.78 126.63 o 3 1 0 1343.93 1136.39 28.74 o 5 1 0 602.36 878.44 26.47 o 7 1 0 46.95 52.17 14.12 o 9 1 0 69.37 75.05 18.93 o 11 1 0 1452.78 1415.79 45.52 o 13 1 0 970.10 969.45 40.35 o 15 1 0 631.97 654.27 38.72 o 17 1 0 800.56 793.52 44.10 o 0 2 0 506.40 684.80 22.24 o 2 2 0 173.87 158.34 12.63 o 4 2 0 1189.23 1400.77 34.95 o 6 2 0 80.28 120.70 16.29 o 8 2 0 33.14 -14.23 18.62 o 10 2 0 17.49 34.46 23.21 o 12 2 0 1499.91 1490.68 47.50 o 14 2 0 0.17 19.57 29.71 o 16 2 0 110.10 42.91 36.63 o 18 2 0 108.35 114.88 41.15 o 1 3 0 3953.33 3660.67 82.46 o 3 3 0 2914.27 2784.18 66.99 o 5 3 0 4558.00 4953.85 104.80 o 7 3 0 1796.51 2092.19 53.40 o 9 3 0 1336.14 1448.43 46.64 o 11 3 0 299.09 213.56 30.38 o 13 3 0 672.08 634.65 38.19 o 15 3 0 179.87 186.34 38.07 o 17 3 0 437.80 377.85 44.29 o 0 4 0 517.05 594.84 28.93 o 2 4 0 912.79 995.68 34.34 o 4 4 0 2347.79 2484.60 64.83 o 6 4 0 1383.30 1515.04 45.90 o 8 4 0 1424.15 1470.94 47.19 o 10 4 0 453.69 476.77 35.05 o 12 4 0 1471.99 1407.60 51.82 o 14 4 0 195.86 258.36 39.33 o 1 5 0 2324.10 2395.77 70.64 o 3 5 0 860.71 835.07 42.36 o 5 5 0 1337.26 1322.02 52.96 o 7 5 0 1521.97 1542.71 57.04 o 9 5 0 647.75 702.08 42.18 o 11 5 0 316.04 371.47 41.45 o 0 6 0 1184.17 1267.43 57.62 o 2 6 0 4.99 -18.20 39.47 o 4 6 0 2.21 -37.60 37.60 o 6 6 0 7.81 53.56 39.92 o 8 6 0 85.01 40.90 41.63 o -17 1 1 252.20 262.18 39.39 o -15 1 1 1795.20 1786.78 60.97 o -13 1 1 1095.20 1021.41 40.19 o -11 1 1 704.10 679.42 30.46 o -9 1 1 2133.96 2301.82 57.05 o -7 1 1 14.97 -7.37 13.84 o -5 1 1 14.16 19.61 10.70 o -3 1 1 6214.50 5714.76 79.59 o -1 1 1 9390.81 8715.66 80.54 o 1 1 1 6932.23 6897.26 73.28 o 3 1 1 884.18 1030.86 28.55 o 5 1 1 767.75 817.82 24.15 o 7 1 1 4537.93 4883.64 107.65 o 9 1 1 7735.80 7660.15 153.71 o 11 1 1 2717.50 2783.03 71.89 o 13 1 1 99.93 82.81 26.00 o 15 1 1 1731.22 1763.82 59.24 o 17 1 1 302.95 378.85 38.81 o -18 2 1 917.63 823.15 49.85 o -16 2 1 1072.83 1031.34 46.01 o -14 2 1 1803.84 1761.35 53.16 o -12 2 1 349.40 402.78 29.43 o -10 2 1 4629.67 4775.35 102.15 o -8 2 1 3888.03 3922.23 83.15 o -6 2 1 4360.33 3956.30 84.56 o -4 2 1 4057.37 3868.13 90.58 o -2 2 1 20529.03 20688.06 179.49 o 0 2 1 12816.29 12656.26 96.35 o 2 2 1 17913.72 18927.13 172.10 o 4 2 1 5467.74 5713.84 108.24 o 6 2 1 688.67 715.60 25.28 o 8 2 1 4139.41 4472.99 88.02 o 10 2 1 5541.83 5486.28 107.86 o 12 2 1 1615.18 1527.58 48.17 o 14 2 1 667.34 709.35 37.25 o 16 2 1 1380.59 1246.98 50.42 o 18 2 1 594.42 577.77 45.82 o -17 3 1 343.19 321.28 43.49 o -15 3 1 686.65 645.64 43.65 o -13 3 1 23.70 10.88 30.92 o -11 3 1 1767.86 1771.50 54.70 o -9 3 1 2033.05 2154.70 60.04 o -7 3 1 4316.72 4520.98 97.23 o -5 3 1 513.18 382.90 23.56 o -3 3 1 7707.36 8802.10 153.98 o -1 3 1 5916.56 6623.12 129.63 o 1 3 1 5809.81 5440.79 119.79 o 3 3 1 11810.80 12093.69 179.59 o 5 3 1 86.41 54.43 19.03 o 7 3 1 202.79 167.83 22.55 o 9 3 1 637.48 683.23 31.45 o 11 3 1 1772.79 1777.95 55.46 o 13 3 1 143.43 186.18 32.94 o 15 3 1 395.12 438.47 40.28 o -14 4 1 24.33 135.84 36.40 o -12 4 1 1.97 23.56 34.00 o -10 4 1 459.56 432.89 35.20 o -8 4 1 362.23 384.26 31.82 o -6 4 1 4.19 20.20 25.01 o -4 4 1 59.57 22.55 23.25 o -2 4 1 8.17 3.58 22.29 o 0 4 1 135.93 137.07 16.31 o 2 4 1 121.07 105.84 23.24 o 4 4 1 263.27 239.65 26.65 o 6 4 1 5.77 12.65 24.94 o 8 4 1 463.89 503.89 32.80 o 10 4 1 173.85 190.41 32.20 o 12 4 1 5.43 15.39 34.84 o 14 4 1 24.68 78.17 36.51 o -11 5 1 94.08 136.72 38.91 o -9 5 1 31.08 43.37 35.46 o -7 5 1 360.17 334.27 37.75 o -5 5 1 1601.34 1622.48 58.18 o -3 5 1 2121.19 2238.23 70.19 o -1 5 1 2328.54 2476.69 71.00 o 1 5 1 606.82 584.71 37.75 o 3 5 1 1581.63 1664.88 56.58 o 5 5 1 174.33 194.95 33.76 o 7 5 1 9.07 9.16 32.46 o 9 5 1 74.99 0.82 35.88 o 11 5 1 127.34 201.19 39.78 o -8 6 1 210.87 246.92 42.76 o -6 6 1 789.14 723.48 47.89 o -4 6 1 661.74 651.06 46.39 o -2 6 1 1734.27 1733.36 69.57 o 0 6 1 805.40 911.17 36.52 o 2 6 1 1391.91 1421.53 61.00 o 4 6 1 376.67 431.16 42.66 o 6 6 1 273.41 261.04 42.67 o 8 6 1 61.14 28.22 40.94 o -18 0 2 1907.92 1953.68 69.81 o -16 0 2 1292.92 1341.87 49.53 o -14 0 2 1337.15 1356.34 45.07 o -12 0 2 801.51 838.80 33.14 o -10 0 2 109.95 148.84 19.69 o -8 0 2 13490.54 14497.34 184.60 o -6 0 2 56636.98 51183.31 287.95 o -4 0 2 126493.32 101654.77 324.92 o -2 0 2 12541.46 11888.97 85.72 o 0 0 2 54225.19 52368.09 1575.35 o 2 0 2 3682.32 3852.73 52.86 o 4 0 2 23.15 72.31 9.50 o 6 0 2 799.76 597.63 19.36 o 8 0 2 6811.15 7284.27 134.40 o 10 0 2 4421.74 4660.08 90.80 o 12 0 2 5090.31 5262.52 108.54 o 14 0 2 1601.56 1556.57 50.25 o 16 0 2 2215.22 2274.45 64.27 o 18 0 2 1111.13 1195.50 52.60 o -17 1 2 1083.29 1081.27 50.40 o -15 1 2 440.73 438.07 35.93 o -13 1 2 6.07 28.56 25.80 o -11 1 2 144.22 180.45 22.78 o -9 1 2 18.29 84.48 18.20 o -7 1 2 7805.06 8065.06 137.54 o -5 1 2 5631.63 6419.68 103.13 o -3 1 2 16536.03 16264.60 132.66 o -1 1 2 2652.13 2500.69 47.85 o 1 1 2 16304.02 16098.25 115.74 o 3 1 2 11727.23 12512.03 120.13 o 5 1 2 11.50 17.16 11.02 o 7 1 2 306.98 193.61 15.97 o 9 1 2 4427.71 4658.49 101.17 o 11 1 2 1364.73 1491.70 44.34 o 13 1 2 2242.72 2207.67 63.89 o 15 1 2 232.80 218.32 33.20 o 17 1 2 699.60 595.98 42.20 o -18 2 2 226.18 156.16 43.11 o -16 2 2 114.59 46.38 35.82 o -14 2 2 99.60 89.52 32.23 o -12 2 2 53.58 19.01 25.62 o -10 2 2 411.12 454.86 27.45 o -8 2 2 25.93 13.94 19.36 o -6 2 2 26.29 14.59 15.73 o -4 2 2 856.01 1032.22 29.22 o -2 2 2 3248.71 3327.67 78.56 o 0 2 2 3521.94 3306.58 61.38 o 2 2 2 230.28 234.94 14.14 o 4 2 2 1058.86 1114.97 33.26 o 6 2 2 106.75 82.39 16.20 o 8 2 2 2885.81 3067.95 68.35 o 10 2 2 334.22 387.35 27.62 o 12 2 2 1262.70 1252.89 46.16 o 14 2 2 0.73 7.23 29.03 o 16 2 2 14.85 -35.62 35.62 o 18 2 2 1.03 -38.21 38.21 o -15 3 2 188.24 126.04 38.18 o -13 3 2 723.56 655.05 38.92 o -11 3 2 733.21 803.41 37.24 o -9 3 2 1590.00 1621.78 51.82 o -7 3 2 1496.32 1502.63 45.38 o -5 3 2 2321.33 2312.59 60.32 o -3 3 2 2807.97 2668.02 67.12 o -1 3 2 6297.27 6488.22 130.86 o 1 3 2 6797.24 7161.29 133.90 o 3 3 2 3333.43 3261.99 71.96 o 5 3 2 1892.42 1959.66 51.69 o 7 3 2 908.77 912.82 34.90 o 9 3 2 926.84 929.55 38.03 o 11 3 2 596.05 648.75 34.70 o 13 3 2 944.89 944.63 44.98 o 15 3 2 474.99 397.86 40.16 o -14 4 2 33.93 17.35 35.85 o -12 4 2 937.39 974.71 46.20 o -10 4 2 1224.03 1360.97 49.34 o -8 4 2 1152.90 1252.75 44.60 o -6 4 2 288.32 314.03 27.32 o -4 4 2 173.28 147.54 24.45 o -2 4 2 1763.58 1668.65 47.96 o 0 4 2 6119.85 5648.03 85.62 o 2 4 2 2630.01 2856.94 72.20 o 4 4 2 2282.70 2596.89 65.44 o 6 4 2 780.92 777.33 33.81 o 8 4 2 1079.37 1010.10 40.65 o 10 4 2 891.29 950.68 41.20 o 12 4 2 1989.24 1949.57 63.16 o 14 4 2 1040.28 1044.33 48.52 o -11 5 2 819.40 752.11 46.74 o -9 5 2 721.79 791.23 44.66 o -7 5 2 1525.46 1540.98 56.60 o -5 5 2 739.07 694.37 40.96 o -3 5 2 666.63 651.63 37.97 o -1 5 2 1935.15 1847.39 61.62 o 1 5 2 4920.25 5187.71 123.21 o 3 5 2 974.32 1113.17 44.83 o 5 5 2 675.12 822.52 40.27 o 7 5 2 248.49 273.99 35.33 o 9 5 2 820.79 831.99 44.51 o 11 5 2 614.94 638.48 45.29 o -8 6 2 159.96 35.42 41.69 o -6 6 2 126.04 149.14 41.46 o -4 6 2 8.79 64.33 38.40 o -2 6 2 101.18 106.74 40.61 o 0 6 2 398.06 436.84 79.90 o 2 6 2 93.14 129.48 39.66 o 4 6 2 191.77 166.02 40.32 o 6 6 2 105.80 156.62 40.29 o 8 6 2 0.29 -40.80 40.80 o -17 1 3 688.38 654.37 45.08 o -15 1 3 507.78 459.45 36.38 o -13 1 3 409.61 469.29 29.85 o -11 1 3 152.67 166.47 22.96 o -9 1 3 905.64 908.84 32.86 o -7 1 3 6867.25 7180.91 132.40 o -5 1 3 3679.26 3695.84 82.66 o -3 1 3 664.30 571.42 18.76 o -1 1 3 145.06 149.34 9.49 o 1 1 3 28604.09 26931.29 159.85 o 3 1 3 31237.93 30262.85 192.99 o 5 1 3 962.22 852.34 25.63 o 7 1 3 1541.46 1647.75 41.18 o 9 1 3 2846.36 2917.48 74.57 o 11 1 3 4335.10 4374.37 98.07 o 13 1 3 180.03 210.31 28.95 o 15 1 3 715.26 661.96 37.91 o 17 1 3 559.40 484.93 40.72 o -18 2 3 1150.93 1044.27 51.92 o -16 2 3 805.59 778.41 44.11 o -14 2 3 2022.82 2030.09 62.25 o -12 2 3 23.59 7.89 25.74 o -10 2 3 3590.78 3362.80 79.60 o -8 2 3 4305.94 4647.84 104.57 o -6 2 3 9006.73 9580.88 156.92 o -4 2 3 5291.55 4971.48 103.37 o -2 2 3 22767.75 21773.61 189.42 o 0 2 3 6899.62 6166.33 70.82 o 2 2 3 10249.00 9687.03 129.70 o 4 2 3 5631.94 5352.87 107.96 o 6 2 3 698.57 481.33 21.01 o 8 2 3 3046.35 3129.55 69.00 o 10 2 3 4744.32 4825.38 105.29 o 12 2 3 3200.22 3210.99 74.26 o 14 2 3 715.58 671.32 37.77 o 16 2 3 1505.83 1482.07 54.59 o -15 3 3 987.37 879.16 46.95 o -13 3 3 120.24 114.68 32.55 o -11 3 3 687.19 673.50 36.27 o -9 3 3 4219.44 4323.27 92.99 o -7 3 3 2123.57 2149.13 59.82 o -5 3 3 1536.75 1508.68 43.66 o -3 3 3 4846.36 4789.52 97.94 o -1 3 3 10331.46 9924.14 158.79 o 1 3 3 446.57 515.11 23.29 o 3 3 3 493.67 487.42 22.64 o 5 3 3 321.63 258.51 21.14 o 7 3 3 15.77 -16.18 21.14 o 9 3 3 1617.58 1631.17 52.78 o 11 3 3 1579.65 1610.20 55.23 o 13 3 3 828.99 848.14 42.32 o 15 3 3 397.46 410.39 40.81 o -14 4 3 216.91 196.88 38.73 o -12 4 3 85.70 43.86 33.76 o -10 4 3 166.79 195.76 32.71 o -8 4 3 46.71 91.03 28.00 o -6 4 3 20.21 28.99 25.60 o -4 4 3 274.34 321.04 26.41 o -2 4 3 284.86 278.35 25.01 o 0 4 3 318.64 334.42 18.27 o 2 4 3 888.47 985.39 36.54 o 4 4 3 242.75 289.35 25.91 o 6 4 3 81.41 89.15 25.73 o 8 4 3 51.93 50.49 28.51 o 10 4 3 192.43 241.80 32.72 o 12 4 3 4.48 5.98 35.00 o 14 4 3 65.98 69.51 38.34 o -11 5 3 431.88 496.08 43.45 o -9 5 3 686.51 688.51 42.95 o -7 5 3 482.77 565.04 39.60 o -5 5 3 1773.08 1873.76 61.26 o -3 5 3 1242.40 1183.54 46.47 o -1 5 3 2029.68 2104.97 62.85 o 1 5 3 108.63 76.87 31.61 o 3 5 3 12.80 45.10 29.24 o 5 5 3 9.76 -4.02 30.57 o 7 5 3 334.55 324.85 36.96 o 9 5 3 137.23 169.46 37.46 o 11 5 3 461.23 490.43 44.26 o -8 6 3 541.90 524.10 47.30 o -6 6 3 870.84 938.16 49.34 o -4 6 3 1070.73 1138.21 53.58 o -2 6 3 1311.92 1277.82 54.89 o 0 6 3 790.79 762.10 33.66 o 2 6 3 259.45 272.64 42.50 o 4 6 3 132.49 177.98 39.50 o 6 6 3 171.07 182.55 41.77 o 8 6 3 620.34 590.12 47.89 o -18 0 4 949.80 1004.04 53.24 o -16 0 4 455.22 453.32 39.63 o -14 0 4 33.46 37.08 27.69 o -12 0 4 2944.67 3016.20 73.46 o -10 0 4 10172.46 10271.26 186.53 o -8 0 4 29055.77 28974.14 266.74 o -6 0 4 53171.24 50694.91 301.69 o -4 0 4 1342.11 1174.92 39.14 o -2 0 4 627.65 585.26 19.06 o 0 0 4 869.74 784.80 30.06 o 2 0 4 47864.00 43317.00 174.30 o 4 0 4 816.52 1105.11 29.95 o 6 0 4 2688.53 2901.02 66.13 o 8 0 4 6379.72 6508.52 134.20 o 10 0 4 12012.76 12777.68 207.28 o 12 0 4 9276.20 8949.23 199.46 o 14 0 4 2886.44 2894.34 74.56 o 16 0 4 391.07 434.55 37.60 o 18 0 4 426.87 310.72 43.68 o -17 1 4 521.94 532.54 43.86 o -15 1 4 16.16 35.37 30.12 o -13 1 4 15.03 -25.95 26.06 o -11 1 4 1062.85 1096.91 38.89 o -9 1 4 3170.66 3345.85 78.28 o -7 1 4 14609.94 14678.35 187.90 o -5 1 4 5702.38 5189.84 97.64 o -3 1 4 14.15 26.84 9.31 o -1 1 4 4997.99 4895.37 74.98 o 1 1 4 13570.16 13637.95 124.00 o 3 1 4 158.44 195.67 12.24 o 5 1 4 2354.20 2528.80 60.20 o 7 1 4 33.27 37.14 15.38 o 9 1 4 4786.26 5100.68 108.44 o 11 1 4 1927.22 1916.33 55.76 o 13 1 4 3650.94 3786.50 93.02 o 15 1 4 32.37 27.18 29.55 o 17 1 4 114.92 31.56 36.19 o -16 2 4 3.66 -26.81 35.01 o -14 2 4 7.84 -30.61 30.61 o -12 2 4 512.11 492.16 31.32 o -10 2 4 382.43 365.79 26.35 o -8 2 4 76.55 103.70 20.74 o -6 2 4 1880.54 2137.54 55.48 o -4 2 4 248.84 247.77 16.40 o -2 2 4 215.13 213.97 14.54 o 0 2 4 1889.10 2022.96 69.07 o 2 2 4 2329.91 2481.56 60.05 o 4 2 4 3597.07 4002.60 97.26 o 6 2 4 3106.29 3498.96 73.76 o 8 2 4 281.78 218.70 21.50 o 10 2 4 63.53 59.37 25.46 o 12 2 4 3.57 -6.91 27.98 o 14 2 4 51.55 38.66 29.77 o 16 2 4 94.92 80.44 36.11 o -15 3 4 446.47 416.48 41.79 o -13 3 4 380.55 415.12 35.31 o -11 3 4 667.40 679.19 35.98 o -9 3 4 493.11 468.09 31.19 o -7 3 4 2653.68 2634.39 65.15 o -5 3 4 3786.77 3569.72 81.62 o -3 3 4 6498.11 6484.28 139.05 o -1 3 4 4216.56 3941.94 86.40 o 1 3 4 3594.86 3404.49 80.99 o 3 3 4 1014.36 1165.15 35.08 o 5 3 4 814.03 782.73 29.11 o 7 3 4 1216.48 1252.40 41.09 o 9 3 4 1612.68 1639.90 49.24 o 11 3 4 1728.06 1720.57 52.62 o 13 3 4 980.67 976.05 45.36 o 15 3 4 367.65 346.05 39.94 o -14 4 4 298.41 318.97 41.13 o -12 4 4 164.65 201.49 35.59 o -10 4 4 288.19 279.21 33.59 o -8 4 4 752.76 730.27 35.30 o -6 4 4 2171.39 2054.70 57.62 o -4 4 4 4030.13 3824.24 95.40 o -2 4 4 2957.32 3013.81 74.95 o 0 4 4 5325.52 5346.51 83.00 o 2 4 4 1191.54 1101.99 37.63 o 4 4 4 751.97 728.31 32.39 o 6 4 4 2005.63 2031.03 57.38 o 8 4 4 1524.56 1492.59 49.80 o 10 4 4 1679.41 1641.61 52.48 o 12 4 4 623.09 582.95 40.83 o 14 4 4 833.64 758.25 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