#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/77/2227762.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227762_Fobs loop_ _publ_author_name 'Bartholom\"a, Mark' 'Cheung, Hoi' 'Zubieta, Jon' _publ_section_title ; [\m-N,N,N',N'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[diacetatocadmium(II)] nonahydrate ; _journal_coeditor_code LH5104 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1195 _journal_page_last m1196 _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 100.127 _cell_angle_gamma 90.000 _cell_length_a 15.9680 _cell_length_b 11.4320 _cell_length_c 26.4510 _exptl_crystal_F_000 2208.00 _reflns_d_resolution_high 0.7506 _[local]_cod_data_source_file lh5104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 779.93 _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 16748.97 18769.01 220.25 o 4 0 0 82287.90 85929.30 731.00 o 6 0 0 142108.88 154892.36 1294.38 o 8 0 0 11048.98 13177.07 158.04 o 10 0 0 10990.28 8317.32 121.27 o 12 0 0 30519.48 28480.84 883.53 o 14 0 0 1631.60 1359.36 91.29 o 16 0 0 6094.22 6056.45 189.13 o 18 0 0 11429.94 10872.18 412.38 o 20 0 0 63.75 102.13 57.81 o 1 1 0 72231.46 76832.79 461.34 o 3 1 0 51178.11 51382.71 322.88 o 5 1 0 8300.99 7507.23 68.32 o 7 1 0 13007.58 13594.52 129.27 o 9 1 0 25750.66 25402.72 190.32 o 11 1 0 3321.79 3249.31 64.39 o 13 1 0 7738.58 7785.06 139.03 o 15 1 0 8232.16 8138.94 153.15 o 17 1 0 562.57 633.11 52.38 o 19 1 0 2629.68 3034.01 191.74 o 0 2 0 665.76 407.64 21.82 o 2 2 0 6338.61 5888.27 55.45 o 4 2 0 7202.59 7778.28 102.07 o 6 2 0 6244.66 7098.38 72.68 o 8 2 0 1097.33 1130.13 35.77 o 10 2 0 69.94 29.04 23.39 o 12 2 0 96.37 141.60 54.70 o 14 2 0 94.12 130.76 29.90 o 16 2 0 7.08 70.59 25.53 o 18 2 0 711.17 781.16 81.97 o 20 2 0 267.16 334.14 69.27 o 1 3 0 9752.27 10463.38 83.26 o 3 3 0 81710.50 86649.97 527.61 o 5 3 0 20484.60 24114.81 178.51 o 7 3 0 8257.43 9030.64 94.51 o 9 3 0 19061.09 20676.32 180.81 o 11 3 0 1261.07 1494.68 50.81 o 13 3 0 1905.63 1759.90 69.70 o 15 3 0 5120.69 4860.58 117.03 o 17 3 0 381.33 451.40 42.66 o 19 3 0 28.91 167.91 54.50 o 0 4 0 52604.31 54411.75 597.95 o 2 4 0 7828.39 8394.13 77.00 o 4 4 0 40295.29 41932.57 285.32 o 6 4 0 25798.20 25472.90 205.09 o 8 4 0 7628.76 7409.59 88.26 o 10 4 0 19606.45 19385.00 282.00 o 12 4 0 30127.97 29252.94 275.71 o 14 4 0 4066.39 3947.10 131.84 o 16 4 0 1045.06 1242.72 66.19 o 18 4 0 3030.70 3048.06 149.82 o 20 4 0 577.36 628.20 124.61 o 1 5 0 9973.09 9607.31 96.68 o 3 5 0 77859.16 79497.60 468.76 o 5 5 0 9845.66 9778.68 155.17 o 7 5 0 19458.60 19598.98 182.41 o 9 5 0 24808.41 24963.64 235.97 o 11 5 0 9737.12 8966.04 181.94 o 13 5 0 5737.47 5575.94 122.41 o 15 5 0 9606.74 9325.32 172.21 o 17 5 0 956.40 1020.64 62.95 o 19 5 0 1161.26 1291.74 165.72 o 0 6 0 9418.28 9302.92 142.48 o 2 6 0 39503.73 43448.33 306.65 o 4 6 0 6616.34 5826.39 107.15 o 6 6 0 12782.43 12463.36 120.75 o 8 6 0 4300.26 4329.12 74.15 o 10 6 0 1109.66 1032.17 47.83 o 12 6 0 4386.66 3948.58 88.62 o 14 6 0 684.81 757.89 53.57 o 16 6 0 1269.82 1479.94 85.80 o 18 6 0 2517.65 2438.31 195.91 o 1 7 0 3632.94 4212.01 73.90 o 3 7 0 420.77 365.75 26.00 o 5 7 0 787.98 1040.62 40.72 o 7 7 0 143.95 116.96 20.95 o 9 7 0 3409.51 3788.24 79.13 o 11 7 0 197.41 186.42 29.13 o 13 7 0 194.94 287.50 46.82 o 15 7 0 193.22 375.47 45.86 o 17 7 0 2023.92 2195.71 120.77 o 0 8 0 13644.28 12058.62 187.99 o 2 8 0 1459.57 1111.95 41.12 o 4 8 0 7941.56 8379.57 109.27 o 6 8 0 9764.53 9242.07 110.30 o 8 8 0 92.37 62.09 18.98 o 10 8 0 1234.05 1550.56 64.01 o 12 8 0 6130.01 6390.50 125.74 o 14 8 0 226.18 363.58 55.15 o 16 8 0 1132.34 1308.37 94.52 o 1 9 0 10168.08 9893.54 135.55 o 3 9 0 10288.99 9802.66 124.02 o 5 9 0 11974.85 11392.39 138.40 o 7 9 0 14475.04 13651.37 162.45 o 9 9 0 10474.21 9972.59 156.10 o 11 9 0 2196.12 2125.53 72.94 o 13 9 0 3300.40 3450.95 101.14 o 15 9 0 5535.29 5498.13 199.80 o 0 10 0 4451.07 4575.08 119.67 o 2 10 0 3816.23 3709.47 88.11 o 4 10 0 852.51 816.58 46.34 o 6 10 0 15072.22 14430.62 189.69 o 8 10 0 1505.48 1696.80 63.93 o 10 10 0 1863.79 1842.46 68.86 o 12 10 0 5620.01 5463.99 158.94 o 14 10 0 2009.05 2076.72 90.14 o 1 11 0 2225.47 1856.93 81.84 o 3 11 0 1687.97 1498.90 62.05 o 5 11 0 3764.51 3214.11 107.93 o 7 11 0 214.85 306.43 32.47 o 9 11 0 1642.41 1831.78 78.84 o 11 11 0 1111.92 1238.23 68.18 o 13 11 0 4.71 164.26 24.98 o 0 12 0 444.81 489.98 68.97 o 2 12 0 414.54 446.43 46.86 o 4 12 0 29.98 52.53 32.68 o 6 12 0 117.66 160.12 44.13 o 8 12 0 14.99 116.37 25.67 o 10 12 0 997.74 1085.81 90.41 o 12 12 0 227.09 424.86 41.74 o 1 13 0 1955.55 2008.16 86.19 o 3 13 0 1475.10 1617.40 84.09 o 5 13 0 1819.73 1948.81 87.92 o 7 13 0 850.56 1014.83 65.33 o 9 13 0 1985.48 2170.20 105.69 o 0 14 0 4466.64 4757.15 196.17 o 2 14 0 482.55 484.05 47.34 o 4 14 0 1500.72 1745.84 95.32 o 6 14 0 6295.81 6255.52 249.90 o 8 14 0 839.79 949.04 80.92 o 1 15 0 1315.35 1447.64 78.84 o 3 15 0 2519.00 2283.88 98.65 o -19 1 1 13.74 137.45 45.09 o -17 1 1 2446.91 2385.23 86.35 o -15 1 1 8550.64 8561.87 157.58 o -13 1 1 5.69 -3.55 23.62 o -11 1 1 18573.58 17906.11 213.29 o -9 1 1 31667.21 30808.27 251.80 o -7 1 1 157.20 370.22 30.28 o -5 1 1 6684.47 7483.75 87.01 o -3 1 1 623.92 941.77 18.28 o -1 1 1 18.38 -7.96 7.96 o 1 1 1 52947.40 59089.61 470.10 o 3 1 1 7314.08 7836.40 64.90 o 5 1 1 3414.70 3049.87 40.77 o 7 1 1 18556.65 17701.44 144.64 o 9 1 1 784.90 667.53 25.79 o 11 1 1 4606.71 4279.97 75.82 o 13 1 1 3331.39 3209.92 88.06 o 15 1 1 5453.75 5284.26 171.61 o 17 1 1 803.48 994.96 89.46 o 19 1 1 1395.76 1426.66 182.74 o -20 2 1 3327.40 3178.67 163.62 o -18 2 1 4781.90 4431.56 119.32 o -16 2 1 736.25 981.99 58.63 o -14 2 1 12993.98 12783.05 193.09 o -12 2 1 13982.96 13679.78 188.01 o -10 2 1 1832.00 2101.85 52.84 o -8 2 1 68749.30 73379.48 466.13 o -6 2 1 31710.39 36240.18 244.77 o -4 2 1 43319.27 42102.13 294.10 o -2 2 1 71133.50 70982.41 468.98 o 0 2 1 75382.27 80135.44 478.51 o 2 2 1 617.16 762.88 21.49 o 4 2 1 54757.50 56716.70 581.27 o 6 2 1 7472.43 7716.63 78.03 o 8 2 1 12914.91 12646.54 115.41 o 10 2 1 37741.49 37974.00 274.24 o 12 2 1 22925.41 22250.71 256.42 o 14 2 1 3.77 41.70 23.56 o 16 2 1 4754.46 4474.44 113.89 o 18 2 1 2194.64 1913.22 121.68 o 20 2 1 381.18 635.08 143.88 o -19 3 1 57.86 89.56 40.51 o -17 3 1 3412.65 3331.87 102.85 o -15 3 1 490.23 581.69 47.51 o -13 3 1 1933.26 1705.07 68.14 o -11 3 1 51071.90 50850.96 402.81 o -9 3 1 8104.39 7431.31 84.72 o -7 3 1 2174.55 2610.14 56.35 o -5 3 1 72291.28 72251.70 491.95 o -3 3 1 17749.24 15616.42 218.71 o -1 3 1 8574.05 10376.47 89.75 o 1 3 1 9664.55 10023.62 79.41 o 3 3 1 32804.72 33699.03 260.79 o 5 3 1 4778.23 5317.48 63.87 o 7 3 1 25370.94 28505.59 212.38 o 9 3 1 17360.42 18650.17 160.36 o 11 3 1 452.71 469.40 33.96 o 13 3 1 15887.56 15751.66 214.23 o 15 3 1 5384.61 5153.86 120.61 o 17 3 1 197.10 253.73 52.13 o 19 3 1 4531.44 5006.13 251.15 o -20 4 1 2283.13 2524.38 229.31 o -18 4 1 46.21 143.74 27.33 o -16 4 1 1.65 83.91 26.28 o -14 4 1 11686.36 10724.32 178.15 o -12 4 1 2994.16 2781.56 82.95 o -10 4 1 150.21 170.04 27.63 o -8 4 1 4030.91 3579.17 69.57 o -6 4 1 16896.93 17894.45 150.89 o -4 4 1 1874.46 1588.72 48.99 o -2 4 1 12809.85 15014.81 171.02 o 0 4 1 10464.09 13071.81 149.80 o 2 4 1 4238.56 2730.79 40.78 o 4 4 1 38541.30 39952.39 274.82 o 6 4 1 28036.47 29461.95 220.57 o 8 4 1 3.83 26.26 18.01 o 10 4 1 3576.80 2864.85 58.07 o 12 4 1 9156.06 7818.61 120.97 o 14 4 1 2.79 55.17 36.90 o 16 4 1 1031.52 1213.14 64.06 o 18 4 1 378.80 399.04 124.61 o 20 4 1 12.02 171.10 97.64 o -19 5 1 131.32 353.28 114.98 o -17 5 1 599.85 796.05 63.95 o -15 5 1 92.47 230.89 50.52 o -13 5 1 1054.68 1043.13 58.50 o -11 5 1 46.37 64.12 23.67 o -9 5 1 1620.44 1460.22 42.67 o -7 5 1 1009.36 1221.52 38.68 o -5 5 1 44.40 -20.33 24.79 o -3 5 1 7239.42 8453.14 84.26 o -1 5 1 1113.87 1114.76 38.97 o 1 5 1 11341.91 12512.82 115.10 o 3 5 1 5789.91 5220.32 64.27 o 5 5 1 33870.98 39317.14 282.56 o 7 5 1 952.39 522.95 36.42 o 9 5 1 1226.23 1236.33 41.72 o 11 5 1 856.08 916.86 46.56 o 13 5 1 508.39 480.91 51.27 o 15 5 1 34.22 112.39 33.00 o 17 5 1 13.73 169.48 38.54 o 19 5 1 91.89 228.03 96.35 o -18 6 1 4225.19 4620.32 181.84 o -16 6 1 178.27 260.94 46.97 o -14 6 1 3444.29 3425.13 101.88 o -12 6 1 9988.29 9840.61 143.93 o -10 6 1 47.49 50.22 22.15 o -8 6 1 12869.02 12714.91 145.80 o -6 6 1 4560.71 4156.33 64.17 o -4 6 1 7254.78 7809.63 106.90 o -2 6 1 7325.05 7516.86 88.79 o 0 6 1 24976.05 27717.15 214.31 o 2 6 1 7015.25 6660.14 83.43 o 4 6 1 21225.40 20851.37 165.42 o 6 6 1 8190.62 8514.15 103.90 o 8 6 1 34.66 36.86 18.71 o 10 6 1 5345.01 5007.42 95.91 o 12 6 1 1068.79 1009.92 49.80 o 14 6 1 1070.59 1139.60 63.97 o 16 6 1 5489.70 5669.00 173.87 o 18 6 1 1477.13 1833.87 177.93 o -17 7 1 8212.94 8065.32 271.04 o -15 7 1 6015.40 6550.54 273.28 o -13 7 1 52.33 67.54 41.96 o -11 7 1 21076.79 19651.58 298.09 o -9 7 1 9793.14 10394.48 117.69 o -7 7 1 2108.92 1819.63 53.48 o -5 7 1 31006.99 30460.74 227.43 o -3 7 1 30522.81 30741.77 242.60 o -1 7 1 6089.11 5671.87 80.36 o 1 7 1 76214.50 74529.88 955.06 o 3 7 1 22400.92 21213.11 186.20 o 5 7 1 2659.90 3233.50 140.80 o 7 7 1 41755.87 43171.84 304.48 o 9 7 1 4866.78 4478.79 80.49 o 11 7 1 2396.72 2650.67 78.28 o 13 7 1 17782.09 17841.09 382.69 o 15 7 1 6290.13 6454.46 171.11 o 17 7 1 981.29 1247.42 145.17 o -16 8 1 675.39 785.29 58.83 o -14 8 1 3294.42 2854.37 99.11 o -12 8 1 3458.33 3030.85 89.51 o -10 8 1 4030.80 3857.47 93.41 o -8 8 1 14706.39 14242.31 161.98 o -6 8 1 22899.72 23127.71 195.84 o -4 8 1 775.89 846.00 38.08 o -2 8 1 23498.01 24396.51 244.41 o 0 8 1 35911.67 38046.05 313.26 o 2 8 1 4893.27 4430.78 145.55 o 4 8 1 9335.83 9231.94 116.42 o 6 8 1 20313.69 20109.54 179.24 o 8 8 1 1877.29 1793.93 49.63 o 10 8 1 13633.55 12747.81 177.86 o 12 8 1 7578.62 7140.32 188.16 o 14 8 1 316.06 489.11 58.66 o 16 8 1 2790.19 3100.45 146.59 o -15 9 1 55.27 148.22 48.86 o -13 9 1 696.03 670.67 46.64 o -11 9 1 150.93 99.69 25.70 o -9 9 1 800.99 698.85 47.22 o -7 9 1 318.87 369.41 37.69 o -5 9 1 1895.90 1737.20 62.79 o -3 9 1 687.50 566.30 33.62 o -1 9 1 1144.61 954.67 47.64 o 1 9 1 10013.12 10441.27 128.38 o 3 9 1 10.79 1.86 17.39 o 5 9 1 2777.13 2690.63 64.89 o 7 9 1 3688.38 3469.28 77.47 o 9 9 1 2235.55 1925.66 67.65 o 11 9 1 6.54 34.72 26.21 o 13 9 1 1160.75 1419.72 64.80 o 15 9 1 868.51 941.55 62.07 o -14 10 1 98.81 210.41 35.05 o -12 10 1 238.31 349.27 49.51 o -10 10 1 772.07 840.61 58.09 o -8 10 1 2223.42 1950.39 69.77 o -6 10 1 8287.64 7607.51 131.92 o -4 10 1 15.03 6.26 28.31 o -2 10 1 524.78 476.52 50.86 o 0 10 1 591.69 485.56 32.64 o 2 10 1 1.35 24.95 18.28 o 4 10 1 4585.06 4467.65 115.49 o 6 10 1 26.95 38.42 23.43 o 8 10 1 18.96 80.23 21.35 o 10 10 1 867.22 1083.56 56.00 o 12 10 1 44.32 157.35 26.60 o 14 10 1 1292.16 1586.76 79.28 o -13 11 1 13.93 152.00 36.46 o -11 11 1 2621.71 2812.73 97.67 o -9 11 1 1866.32 1972.91 82.31 o -7 11 1 52.62 94.57 22.14 o -5 11 1 7310.20 6825.89 128.84 o -3 11 1 5476.35 5097.63 109.27 o -1 11 1 2594.77 2471.99 97.67 o 1 11 1 16487.98 15372.61 234.51 o 3 11 1 8596.48 8404.88 142.32 o 5 11 1 97.11 234.36 33.35 o 7 11 1 8064.66 7726.17 138.47 o 9 11 1 4188.64 4000.24 114.02 o 11 11 1 263.98 368.10 36.30 o 13 11 1 4713.63 4815.19 119.79 o -12 12 1 3293.90 3912.50 129.06 o -10 12 1 143.32 245.26 34.92 o -8 12 1 3943.67 3595.81 109.74 o -6 12 1 4537.39 4655.53 109.44 o -4 12 1 66.42 65.94 23.04 o -2 12 1 11540.95 10609.44 197.91 o 0 12 1 5744.63 4853.38 129.63 o 2 12 1 240.34 282.03 41.64 o 4 12 1 14852.81 14909.04 240.72 o 6 12 1 3350.19 3230.26 105.02 o 8 12 1 45.84 69.90 23.49 o 10 12 1 8029.02 8411.24 178.07 o 12 12 1 828.90 1184.08 67.37 o -11 13 1 1448.20 1594.28 175.36 o -9 13 1 2088.55 2319.90 90.34 o -7 13 1 130.94 141.69 34.46 o -5 13 1 3534.22 3230.24 118.21 o -3 13 1 2508.51 2395.70 93.99 o -1 13 1 100.61 154.11 33.75 o 1 13 1 4916.33 4524.29 130.31 o 3 13 1 4185.14 3941.37 148.16 o 5 13 1 163.41 245.22 65.83 o 7 13 1 2099.97 2364.18 94.26 o 9 13 1 2570.00 2869.66 121.58 o -8 14 1 161.13 285.66 51.14 o -6 14 1 17.00 232.61 74.63 o -4 14 1 374.46 463.33 49.11 o -2 14 1 1125.29 1310.95 84.85 o 0 14 1 1.89 128.80 43.30 o 2 14 1 500.48 660.51 59.56 o 4 14 1 195.47 257.69 36.08 o 6 14 1 100.13 322.18 40.52 o 8 14 1 34.10 127.16 36.41 o -3 15 1 1039.06 1377.18 88.02 o -1 15 1 19.26 244.93 31.82 o 1 15 1 2157.74 2376.76 96.07 o 3 15 1 120.16 254.01 37.62 o -20 0 2 2331.03 2180.09 197.20 o -18 0 2 169.34 157.12 40.63 o -16 0 2 12613.95 12361.86 283.48 o -14 0 2 22189.30 22604.84 386.72 o -12 0 2 498.93 721.75 66.69 o -10 0 2 11630.24 11000.98 213.64 o -8 0 2 75911.16 77284.44 865.59 o -6 0 2 14460.30 14682.95 216.62 o -4 0 2 27022.89 29294.99 401.46 o -2 0 2 127808.45 143094.17 3061.05 o 2 0 2 151279.00 162906.41 1588.26 o 4 0 2 149940.05 164955.66 1576.55 o 6 0 2 52.59 5.36 15.59 o 8 0 2 75702.22 72575.80 649.67 o 10 0 2 43227.40 41540.87 413.80 o 12 0 2 487.75 334.22 53.96 o 14 0 2 14705.19 13932.87 281.33 o 16 0 2 10719.18 10086.60 373.84 o 18 0 2 636.26 829.26 120.76 o 20 0 2 5096.31 5621.73 315.39 o -21 1 2 27.64 269.62 107.27 o -19 1 2 1659.13 1764.30 105.32 o -17 1 2 9121.25 8886.03 178.94 o -15 1 2 795.86 796.75 76.21 o -13 1 2 823.92 952.38 60.26 o -11 1 2 25539.72 25375.94 271.23 o -9 1 2 5191.52 4921.41 72.73 o -7 1 2 23900.12 26629.35 213.79 o -5 1 2 34090.83 33442.24 245.53 o -3 1 2 2983.79 3104.17 34.15 o -1 1 2 111363.15 118364.23 1352.15 o 1 1 2 189596.45 198358.06 3400.41 o 3 1 2 2597.61 2226.79 41.26 o 5 1 2 4552.84 4692.87 53.13 o 7 1 2 56558.18 60545.03 387.17 o 9 1 2 41.01 73.80 15.46 o 11 1 2 14532.36 13814.59 152.01 o 13 1 2 6968.52 6749.29 127.87 o 15 1 2 0.60 34.86 19.84 o 17 1 2 11363.32 10724.98 283.82 o 19 1 2 4057.30 4075.99 183.17 o -20 2 2 418.34 622.24 82.94 o -18 2 2 118.12 318.91 37.50 o -16 2 2 1746.27 1696.24 72.55 o -14 2 2 2.74 249.28 83.86 o -12 2 2 219.30 411.04 105.99 o -10 2 2 938.62 1036.13 39.96 o -8 2 2 621.58 860.05 64.42 o -6 2 2 1601.15 874.30 36.37 o -4 2 2 1052.45 492.76 43.05 o -2 2 2 111225.35 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