#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203252.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_2203252_Fobs loop_ _publ_author_name 'Huang, Yong-Qing' 'Zhang, Hui' 'Chen, Jian-Gu' 'Zou, Wei' 'Li, Li' 'Wei, Zan-Bin' 'Ng, Seik Weng' _publ_section_title ; Diamminediaquabis(4-pyridylthioacetato)copper(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m133 _journal_page_last m134 _journal_volume 60 _journal_year 2004 _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 100.989 _cell_angle_gamma 90.000 _cell_length_a 23.2627 _cell_length_b 7.0762 _cell_length_c 11.5216 _exptl_crystal_F_000 972.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file ya6187Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 496.06 _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 9749.18 9644.65 152.02 o 4 0 0 5668.68 5483.75 148.42 o 6 0 0 2396.71 2125.79 52.51 o 8 0 0 18594.95 17795.66 422.59 o 10 0 0 42369.65 44576.29 492.15 o 12 0 0 9532.81 10044.33 153.61 o 14 0 0 2275.04 2337.72 81.81 o 16 0 0 483.96 496.84 41.00 o 18 0 0 2504.33 2631.05 115.42 o 20 0 0 274.34 243.26 57.53 o 22 0 0 4577.10 4302.89 242.50 o 24 0 0 214.60 204.04 53.50 o 26 0 0 5655.02 6269.79 340.00 o 28 0 0 114.77 146.24 43.12 o 1 1 0 95.56 84.43 7.49 o 3 1 0 0.05 6.85 4.88 o 5 1 0 89.61 93.94 10.51 o 7 1 0 136.13 174.56 12.51 o 9 1 0 0.21 8.22 5.68 o 11 1 0 67.85 88.47 11.18 o 13 1 0 30.23 41.30 9.53 o 15 1 0 30.46 31.60 10.45 o 17 1 0 359.46 344.67 32.74 o 19 1 0 6.22 11.62 9.92 o 21 1 0 8.67 11.43 10.73 o 23 1 0 3.71 10.94 10.78 o 25 1 0 93.87 96.36 24.16 o 27 1 0 0.51 5.03 10.24 o 29 1 0 11.48 17.74 15.73 o 0 2 0 246079.52 139198.36 2217.87 o 2 2 0 8335.64 9113.52 92.64 o 4 2 0 5942.68 6977.55 155.80 o 6 2 0 4102.18 4794.41 72.89 o 8 2 0 4126.52 3746.02 68.42 o 10 2 0 22273.02 23445.53 211.98 o 12 2 0 8615.68 8607.54 116.96 o 14 2 0 4641.42 4203.22 262.02 o 16 2 0 2477.01 2271.94 116.90 o 18 2 0 6485.08 6133.61 298.31 o 20 2 0 524.80 565.37 46.09 o 22 2 0 8713.25 8519.63 210.25 o 24 2 0 352.06 377.94 54.63 o 26 2 0 8366.41 8208.89 263.39 o 28 2 0 98.53 78.69 20.17 o 1 3 0 397.96 384.95 20.79 o 3 3 0 8.79 9.24 5.35 o 5 3 0 391.72 349.28 19.47 o 7 3 0 110.95 105.37 11.40 o 9 3 0 357.16 360.42 25.32 o 11 3 0 102.77 107.18 15.04 o 13 3 0 280.50 272.46 31.12 o 15 3 0 240.02 243.76 29.11 o 17 3 0 356.00 354.39 38.66 o 19 3 0 195.21 183.09 26.55 o 21 3 0 69.65 75.72 19.61 o 23 3 0 48.91 56.55 19.91 o 25 3 0 216.70 190.94 30.72 o 27 3 0 19.25 18.81 12.16 o 0 4 0 94260.96 90409.26 585.45 o 2 4 0 757.82 715.67 31.65 o 4 4 0 968.54 818.62 34.51 o 6 4 0 98.69 98.11 12.92 o 8 4 0 5125.19 4096.48 375.03 o 10 4 0 11317.09 11689.59 186.11 o 12 4 0 4442.00 4643.45 129.91 o 14 4 0 2008.93 2117.20 83.98 o 16 4 0 658.60 689.98 50.27 o 18 4 0 1985.12 2098.58 91.41 o 20 4 0 40.87 84.63 23.90 o 22 4 0 2787.85 2826.86 123.24 o 24 4 0 29.31 37.70 14.92 o 26 4 0 3147.08 3164.77 184.40 o 1 5 0 257.17 247.21 21.23 o 3 5 0 167.31 181.63 18.31 o 5 5 0 14.60 21.01 8.97 o 7 5 0 773.99 756.35 48.49 o 9 5 0 8.78 17.48 13.34 o 11 5 0 155.26 148.79 28.74 o 13 5 0 31.91 34.30 16.19 o 15 5 0 2.11 12.51 10.03 o 17 5 0 1086.71 1099.45 83.98 o 19 5 0 34.53 34.98 15.64 o 21 5 0 21.65 29.39 11.04 o 23 5 0 28.38 46.81 14.36 o 0 6 0 23046.74 22856.97 531.24 o 2 6 0 346.57 375.48 33.77 o 4 6 0 694.43 717.77 53.64 o 6 6 0 189.55 216.48 32.42 o 8 6 0 1376.05 1432.73 94.40 o 10 6 0 3757.82 3828.66 137.72 o 12 6 0 1431.84 1467.96 88.92 o 14 6 0 613.15 620.19 57.57 o 16 6 0 293.30 281.93 38.54 o 18 6 0 623.07 645.60 62.59 o 20 6 0 58.08 59.94 17.33 o 22 6 0 972.61 1031.74 110.34 o 1 7 0 154.95 172.03 27.69 o 3 7 0 15.52 38.19 15.53 o 5 7 0 121.16 145.22 25.76 o 7 7 0 69.79 106.83 30.83 o 9 7 0 143.43 162.79 34.08 o 11 7 0 18.34 31.68 13.69 o 13 7 0 45.77 41.96 15.31 o 15 7 0 79.03 98.59 24.47 o 17 7 0 322.06 355.59 50.80 o 19 7 0 60.64 50.20 43.89 o 0 8 0 4054.70 3995.24 246.37 o 2 8 0 7.49 17.70 12.76 o 4 8 0 53.27 69.98 21.88 o 6 8 0 32.66 45.01 18.82 o 8 8 0 183.70 202.73 36.67 o 10 8 0 1159.83 1210.62 101.09 o 12 8 0 486.12 551.68 66.19 o 14 8 0 271.60 312.82 86.05 o 1 9 0 36.31 55.21 20.98 o 3 9 0 15.77 29.92 17.09 o 5 9 0 2.76 3.92 18.77 o -29 1 1 3351.84 3138.14 166.68 o -27 1 1 399.27 476.42 60.28 o -25 1 1 5054.47 5054.67 200.31 o -23 1 1 659.21 655.42 68.58 o -21 1 1 2123.41 2287.54 101.26 o -19 1 1 3886.45 3937.90 109.89 o -17 1 1 865.26 958.83 53.27 o -15 1 1 14127.03 14134.75 326.25 o -13 1 1 1299.91 1268.13 40.13 o -11 1 1 19639.93 20208.28 179.20 o -9 1 1 735.19 957.30 29.43 o -7 1 1 34658.45 35550.55 249.16 o -5 1 1 7446.02 8618.28 159.42 o -3 1 1 21486.61 21839.60 246.85 o -1 1 1 3301.47 3304.53 107.70 o 1 1 1 25485.95 25412.54 166.89 o 3 1 1 2872.26 2799.22 40.54 o 5 1 1 12501.97 13207.76 306.06 o 7 1 1 8482.04 8664.68 108.22 o 9 1 1 1247.08 1373.76 42.05 o 11 1 1 16511.57 18006.09 243.72 o 13 1 1 2030.63 2072.25 66.81 o 15 1 1 23925.17 22364.80 952.45 o 17 1 1 7813.55 8341.63 158.08 o 19 1 1 5178.73 5020.40 178.19 o 21 1 1 5643.36 5672.60 199.33 o 23 1 1 5613.73 5380.48 200.74 o 25 1 1 772.70 801.79 79.59 o 27 1 1 13.57 15.56 10.31 o -28 2 1 46.10 53.84 15.91 o -26 2 1 52.10 64.43 19.31 o -24 2 1 0.70 5.74 9.69 o -22 2 1 127.78 132.49 25.25 o -20 2 1 228.41 206.40 27.74 o -18 2 1 48.03 64.41 19.20 o -16 2 1 563.51 481.41 49.88 o -14 2 1 396.42 376.05 33.04 o -12 2 1 438.87 440.78 28.62 o -10 2 1 2.35 8.51 7.47 o -8 2 1 1680.13 1663.96 50.96 o -6 2 1 3.57 9.87 4.95 o -4 2 1 346.57 354.02 16.63 o -2 2 1 5672.08 5461.86 78.92 o 0 2 1 109.91 134.09 11.16 o 2 2 1 1356.43 1272.01 33.82 o 4 2 1 4489.27 4302.84 58.53 o 6 2 1 2506.36 2534.88 54.29 o 8 2 1 2340.07 2449.65 82.36 o 10 2 1 23.62 38.64 9.50 o 12 2 1 225.03 241.12 26.03 o 14 2 1 24.66 31.79 13.84 o 16 2 1 130.53 132.16 22.08 o 18 2 1 354.55 351.94 36.23 o 20 2 1 1.42 2.39 8.38 o 22 2 1 113.79 122.35 25.08 o 24 2 1 23.71 31.01 16.01 o 26 2 1 96.68 108.33 23.80 o 28 2 1 89.59 79.70 37.00 o -27 3 1 133.90 149.13 35.33 o -25 3 1 3943.54 3950.94 167.89 o -23 3 1 662.50 691.88 54.65 o -21 3 1 2159.38 2341.63 98.19 o -19 3 1 3501.39 3500.31 122.28 o -17 3 1 672.38 703.76 54.65 o -15 3 1 9088.82 8795.23 183.58 o -13 3 1 856.32 714.66 54.29 o -11 3 1 11503.45 11349.08 260.48 o -9 3 1 124.71 137.17 16.61 o -7 3 1 14377.70 14328.38 241.99 o -5 3 1 4932.11 5192.69 94.87 o -3 3 1 11790.32 11378.45 219.62 o -1 3 1 2237.99 2089.16 44.55 o 1 3 1 15169.14 15518.66 157.54 o 3 3 1 2846.03 2604.43 51.47 o 5 3 1 9296.77 9082.83 130.40 o 7 3 1 6635.76 6348.50 82.00 o 9 3 1 1525.59 1576.00 54.23 o 11 3 1 13542.99 14342.43 284.68 o 13 3 1 1905.55 1851.32 88.14 o 15 3 1 16176.54 16086.51 243.37 o 17 3 1 3497.89 3475.06 110.28 o 19 3 1 3777.73 3659.76 132.14 o 21 3 1 4098.67 4092.69 134.12 o 23 3 1 3475.45 3563.95 143.86 o 25 3 1 528.76 591.16 57.73 o 27 3 1 9.47 16.49 15.60 o -26 4 1 2.69 5.00 10.87 o -24 4 1 292.78 283.61 38.13 o -22 4 1 49.65 65.12 18.61 o -20 4 1 87.21 90.52 22.29 o -18 4 1 974.86 909.67 65.56 o -16 4 1 204.74 200.49 30.63 o -14 4 1 505.29 471.02 44.05 o -12 4 1 378.51 377.51 33.71 o -10 4 1 1671.24 1524.86 55.73 o -8 4 1 511.75 408.81 38.96 o -6 4 1 8.55 11.70 6.51 o -4 4 1 109.28 104.77 12.67 o -2 4 1 441.17 409.44 24.27 o 0 4 1 4297.39 4300.13 77.77 o 2 4 1 2996.80 3073.84 64.18 o 4 4 1 671.19 680.72 31.46 o 6 4 1 1183.93 1224.24 44.59 o 8 4 1 278.69 243.49 22.77 o 10 4 1 2207.50 2073.05 92.31 o 12 4 1 250.60 239.35 28.81 o 14 4 1 161.57 154.53 24.54 o 16 4 1 115.02 119.12 22.49 o 18 4 1 447.98 446.58 42.93 o 20 4 1 230.97 222.69 30.73 o 22 4 1 8.33 13.77 9.78 o 24 4 1 161.15 167.10 31.50 o 26 4 1 28.19 15.67 22.97 o -25 5 1 1623.24 1658.45 131.23 o -23 5 1 214.19 218.07 32.78 o -21 5 1 910.29 1048.95 78.90 o -19 5 1 1659.37 1696.64 95.38 o -17 5 1 133.33 152.19 27.11 o -15 5 1 3151.26 3043.36 120.27 o -13 5 1 536.74 493.45 47.42 o -11 5 1 4799.88 4635.70 135.34 o -9 5 1 26.41 34.50 14.04 o -7 5 1 4646.47 4530.35 113.91 o -5 5 1 1585.45 1464.08 53.03 o -3 5 1 4335.54 4121.48 94.09 o -1 5 1 817.18 740.37 41.65 o 1 5 1 4808.48 4910.94 97.98 o 3 5 1 1251.76 1216.46 47.30 o 5 5 1 2944.94 2820.13 84.28 o 7 5 1 1994.01 1802.85 72.64 o 9 5 1 662.45 680.17 47.82 o 11 5 1 5243.64 5359.45 153.19 o 13 5 1 749.95 750.40 60.65 o 15 5 1 6152.63 6149.15 177.74 o 17 5 1 1372.51 1355.49 87.18 o 19 5 1 1753.87 1703.10 100.06 o 21 5 1 2199.58 2097.25 114.44 o 23 5 1 1655.01 1692.31 106.00 o -22 6 1 146.79 141.73 28.06 o -20 6 1 245.55 219.90 36.63 o -18 6 1 2.77 16.82 10.30 o -16 6 1 253.82 248.98 34.88 o -14 6 1 115.90 102.02 21.99 o -12 6 1 148.00 147.16 26.34 o -10 6 1 143.51 157.76 30.74 o -8 6 1 722.34 717.41 61.37 o -6 6 1 12.52 17.03 10.62 o -4 6 1 11.30 10.03 8.31 o -2 6 1 1420.97 1425.84 65.30 o 0 6 1 153.02 152.60 22.38 o 2 6 1 12.59 27.30 11.55 o 4 6 1 552.05 532.09 46.31 o 6 6 1 255.72 275.80 41.05 o 8 6 1 722.61 709.35 67.31 o 10 6 1 17.13 31.80 17.24 o 12 6 1 131.83 141.74 30.42 o 14 6 1 17.47 15.94 11.48 o 16 6 1 206.88 224.05 33.92 o 18 6 1 413.62 381.03 46.27 o 20 6 1 32.42 43.84 14.45 o 22 6 1 62.70 76.40 26.09 o -19 7 1 843.20 929.64 163.88 o -17 7 1 43.62 77.09 20.96 o -15 7 1 999.00 1020.74 90.40 o -13 7 1 514.93 511.14 61.93 o -11 7 1 1866.85 2028.23 123.41 o -9 7 1 222.73 298.15 44.69 o -7 7 1 1618.76 1748.23 109.45 o -5 7 1 822.67 811.69 61.86 o -3 7 1 1951.23 2036.50 96.67 o -1 7 1 621.30 685.86 55.99 o 1 7 1 1747.88 1830.00 91.31 o 3 7 1 748.52 792.04 60.68 o 5 7 1 960.62 958.69 79.58 o 7 7 1 441.23 461.87 55.38 o 9 7 1 298.24 356.24 50.05 o 11 7 1 1464.67 1537.32 109.11 o 13 7 1 299.55 314.39 47.60 o 15 7 1 1645.34 1618.03 115.94 o 17 7 1 479.47 475.08 60.86 o -14 8 1 8.45 11.46 21.10 o -12 8 1 0.17 -0.39 10.75 o -10 8 1 169.60 190.88 35.10 o -8 8 1 165.04 193.57 35.25 o -6 8 1 0.40 7.18 10.99 o -4 8 1 2.03 12.37 9.45 o -2 8 1 222.51 220.84 37.12 o 0 8 1 293.14 316.53 45.43 o 2 8 1 74.87 89.15 24.48 o 4 8 1 0.03 7.72 10.60 o 6 8 1 22.35 28.67 14.06 o 8 8 1 10.55 17.92 10.89 o 10 8 1 207.84 212.98 36.33 o 12 8 1 10.49 15.07 12.02 o -5 9 1 76.97 81.93 31.89 o -3 9 1 235.82 296.14 52.09 o -1 9 1 62.81 94.15 22.86 o 1 9 1 258.56 277.45 48.31 o 3 9 1 185.98 246.57 49.59 o 5 9 1 262.00 336.30 79.87 o -30 0 2 10.54 18.83 15.89 o -28 0 2 235.06 248.46 60.67 o -26 0 2 1279.82 1307.04 142.65 o -24 0 2 1195.20 1046.13 120.86 o -22 0 2 8336.95 8066.14 326.18 o -20 0 2 479.31 596.76 85.99 o -18 0 2 18496.66 18756.36 254.31 o -16 0 2 1280.81 1342.50 65.68 o -14 0 2 7590.62 7771.86 147.60 o -12 0 2 2916.61 3042.94 132.84 o -10 0 2 157761.61 141079.94 1195.65 o -8 0 2 20604.15 20837.75 199.26 o -6 0 2 20917.24 21134.97 284.91 o -4 0 2 2446.38 2257.72 52.49 o -2 0 2 1030.59 1261.85 93.10 o 0 0 2 143641.31 85124.06 2551.74 o 2 0 2 2754.26 3069.45 71.61 o 4 0 2 4172.34 4900.60 148.80 o 6 0 2 2986.51 3567.88 83.12 o 8 0 2 4660.10 4943.47 150.65 o 10 0 2 1608.84 2181.41 75.06 o 12 0 2 3331.84 3495.59 114.77 o 14 0 2 52.03 51.32 15.46 o 16 0 2 12360.71 12747.89 325.94 o 18 0 2 15.63 20.89 23.94 o 20 0 2 712.95 771.37 108.30 o 22 0 2 2706.70 2693.72 201.84 o 24 0 2 117.70 142.49 43.93 o 26 0 2 6253.37 5735.49 315.12 o 28 0 2 233.49 202.84 76.14 o -29 1 2 8.13 5.37 10.33 o -27 1 2 16.43 20.16 10.47 o -25 1 2 25.65 24.08 14.25 o -23 1 2 0.12 5.26 9.54 o -21 1 2 0.89 3.15 7.37 o -19 1 2 10.21 18.42 10.46 o -17 1 2 98.48 97.33 16.97 o -15 1 2 68.41 73.15 12.21 o -13 1 2 0.81 6.15 5.55 o -11 1 2 136.87 129.08 13.50 o -9 1 2 1.37 5.10 5.13 o -7 1 2 23.53 34.26 7.34 o -5 1 2 48.00 82.91 9.32 o -3 1 2 92.41 83.86 8.75 o -1 1 2 97.58 135.00 9.92 o 1 1 2 205.32 193.73 13.06 o 3 1 2 47.67 64.68 8.46 o 5 1 2 32.60 35.21 8.01 o 7 1 2 1076.41 1131.93 39.15 o 9 1 2 19.35 19.02 8.03 o 11 1 2 105.80 95.76 14.35 o 13 1 2 9.30 8.44 6.89 o 15 1 2 129.67 126.78 18.22 o 17 1 2 13.78 19.93 12.31 o 19 1 2 3.02 7.82 9.11 o 21 1 2 1.35 3.87 9.61 o 23 1 2 0.68 10.98 10.94 o 25 1 2 4.41 13.17 11.90 o 27 1 2 17.95 18.42 13.10 o -28 2 2 726.31 695.03 74.79 o -26 2 2 1670.87 1979.18 162.37 o -24 2 2 1166.40 1107.50 90.61 o -22 2 2 5456.88 5487.60 145.59 o -20 2 2 11.16 30.89 13.34 o -18 2 2 7928.98 8306.94 224.58 o -16 2 2 196.02 162.45 20.45 o -14 2 2 250.61 203.26 21.42 o -12 2 2 927.96 1059.77 33.98 o -10 2 2 50220.86 53409.66 368.34 o -8 2 2 315.68 233.22 16.26 o -6 2 2 599.26 495.18 21.91 o -4 2 2 1452.37 1732.25 41.94 o -2 2 2 2190.02 2628.45 55.89 o 0 2 2 87105.41 88225.80 513.34 o 2 2 2 10436.11 11213.90 103.10 o 4 2 2 23323.98 23946.98 200.30 o 6 2 2 3291.97 3374.39 56.30 o 8 2 2 25688.82 25727.83 244.46 o 10 2 2 3809.27 4009.56 78.72 o 12 2 2 15181.62 15325.99 219.90 o 14 2 2 3962.24 3373.15 282.59 o 16 2 2 18491.23 18311.60 246.23 o 18 2 2 678.18 656.62 50.52 o 20 2 2 1595.11 1592.40 89.26 o 22 2 2 2682.81 2930.37 163.64 o 24 2 2 83.87 123.12 30.26 o 26 2 2 4069.47 3858.70 184.29 o -27 3 2 0.78 9.86 12.40 o -25 3 2 9.83 14.81 9.88 o -23 3 2 62.58 72.20 21.09 o -21 3 2 45.42 47.68 16.43 o -19 3 2 219.90 221.26 28.25 o -17 3 2 336.30 312.33 32.86 o -15 3 2 306.43 293.97 30.33 o -13 3 2 105.99 100.85 15.84 o -11 3 2 176.79 184.71 19.95 o -9 3 2 251.17 247.74 17.22 o -7 3 2 43.91 50.05 9.23 o -5 3 2 6.84 16.39 6.47 o -3 3 2 965.80 1007.62 38.43 o -1 3 2 16.28 15.23 6.44 o 1 3 2 5.10 6.83 5.61 o 3 3 2 159.92 187.81 15.57 o 5 3 2 448.30 455.20 24.14 o 7 3 2 836.59 805.95 31.38 o 9 3 2 544.86 528.63 29.60 o 11 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