#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214547.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_2214547_Fobs loop_ _publ_author_name 'Indramahalakshmi, G.' 'Thamaraichelvan, A.' 'Gandhidasan, R.' 'Athimoolam, S.' 'Natarajan, S.' _publ_section_title ; Poly[[aqua-\m-cyanido-tetrakis(ethylenediamine)dicopper(II)] [nona-\m-cyanido-dizincate(II)dicuprate(I)]] ; _journal_coeditor_code BT2425 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2160 _journal_volume 63 _journal_year 2007 _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 109.246 _cell_angle_gamma 90.000 _cell_length_a 18.1816 _cell_length_b 12.4844 _cell_length_c 16.1923 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file bt2425Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b111 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 577.82 _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 2 0 0 3415.39 4509.04 58.29 o 3 0 0 221.28 654.25 27.05 o 4 0 0 1540.26 1188.92 27.71 o 5 0 0 762.61 671.06 22.73 o 6 0 0 184239.44 169301.56 2798.70 o 7 0 0 7319.65 7255.88 81.23 o 8 0 0 44438.92 41649.73 704.38 o 9 0 0 3483.65 3716.58 112.79 o 10 0 0 12722.03 11969.04 120.00 o 11 0 0 995.60 822.94 41.81 o 12 0 0 523.98 559.67 42.13 o 13 0 0 2226.72 2379.23 55.07 o 14 0 0 14301.61 14683.84 230.87 o 15 0 0 2127.80 1963.06 63.35 o 16 0 0 9807.08 10440.98 276.35 o 17 0 0 459.55 490.23 85.41 o 18 0 0 7144.00 7653.82 157.78 o 19 0 0 48.52 -57.24 188.85 o 20 0 0 4737.99 4383.08 236.62 o 1 1 0 11895.02 10817.89 159.36 o 2 1 0 5.67 95.99 26.24 o 3 1 0 801.30 655.84 13.18 o 4 1 0 100.47 6.44 21.86 o 5 1 0 4696.75 3425.50 37.65 o 6 1 0 1113.77 1027.60 18.44 o 7 1 0 50751.18 50779.98 378.69 o 8 1 0 990.58 1076.49 20.62 o 9 1 0 4753.60 4552.91 54.51 o 10 1 0 168.37 206.28 20.47 o 11 1 0 30508.13 29952.02 252.46 o 12 1 0 18.94 -39.89 41.57 o 13 1 0 16314.50 15749.40 115.78 o 14 1 0 324.90 349.41 32.85 o 15 1 0 417.89 427.21 34.22 o 16 1 0 449.82 462.27 36.94 o 17 1 0 678.31 782.89 47.53 o 18 1 0 79.79 121.54 65.42 o 19 1 0 295.43 355.12 49.08 o 20 1 0 6.85 98.28 59.58 o 0 2 0 2038.02 3619.33 60.77 o 1 2 0 39.83 26.86 28.85 o 2 2 0 165849.64 154326.64 5442.26 o 3 2 0 6.58 133.69 31.89 o 4 2 0 6141.03 6707.13 245.90 o 5 2 0 129.75 108.40 57.90 o 6 2 0 1426.87 2060.04 166.05 o 7 2 0 1.29 -37.23 37.23 o 8 2 0 34761.97 34998.44 1100.84 o 9 2 0 443.97 359.64 28.92 o 10 2 0 470.78 391.25 34.36 o 11 2 0 1769.04 2037.97 61.62 o 12 2 0 19614.12 19259.73 413.78 o 13 2 0 310.45 365.87 45.46 o 14 2 0 1325.99 1459.62 75.87 o 15 2 0 114.50 123.77 72.04 o 16 2 0 193.52 238.82 145.07 o 17 2 0 711.18 757.23 68.09 o 18 2 0 14626.46 14854.83 211.12 o 19 2 0 620.90 773.01 70.58 o 20 2 0 221.24 247.55 153.50 o 1 3 0 338.17 343.04 23.84 o 2 3 0 439.46 335.60 25.09 o 3 3 0 6458.50 7261.88 295.11 o 4 3 0 1499.96 2021.29 100.44 o 5 3 0 9260.19 8451.87 405.94 o 6 3 0 44.74 64.86 39.67 o 7 3 0 3599.14 3339.82 70.51 o 8 3 0 90.18 74.65 32.02 o 9 3 0 1643.91 1621.19 85.93 o 10 3 0 446.48 470.43 37.57 o 11 3 0 24801.45 23268.30 918.78 o 12 3 0 550.98 456.15 44.64 o 13 3 0 3014.74 3269.18 84.30 o 14 3 0 243.47 82.56 75.02 o 15 3 0 1089.07 1024.03 57.43 o 16 3 0 0.45 77.13 62.81 o 17 3 0 505.89 601.08 60.85 o 18 3 0 360.13 442.72 64.96 o 19 3 0 8.23 167.12 72.01 o 0 4 0 249963.03 238255.08 553.36 o 1 4 0 420.94 388.17 25.92 o 2 4 0 2745.92 3122.55 103.38 o 3 4 0 1182.81 1579.00 94.10 o 4 4 0 9418.32 9682.77 388.75 o 5 4 0 56.02 -40.64 40.64 o 6 4 0 9293.69 10156.36 402.28 o 7 4 0 3.18 8.14 43.11 o 8 4 0 16.21 -23.87 46.37 o 9 4 0 371.40 394.56 36.36 o 10 4 0 9954.57 9191.90 351.70 o 11 4 0 20.85 34.67 60.23 o 12 4 0 280.75 242.78 56.39 o 13 4 0 76.65 22.14 71.67 o 14 4 0 12.17 93.59 55.94 o 15 4 0 103.08 60.34 60.00 o 16 4 0 2134.63 2172.18 72.20 o 17 4 0 42.66 109.90 88.36 o 18 4 0 286.54 188.88 74.51 o 19 4 0 46.32 71.05 147.55 o 1 5 0 63.95 110.00 32.39 o 2 5 0 1021.95 1018.69 30.96 o 3 5 0 25296.46 25598.81 303.60 o 4 5 0 149.81 328.43 28.51 o 5 5 0 1738.34 1715.37 66.98 o 6 5 0 412.91 471.74 31.05 o 7 5 0 4213.94 4085.15 100.96 o 8 5 0 79.18 49.57 56.20 o 9 5 0 1074.08 1287.13 47.04 o 10 5 0 767.26 816.12 53.13 o 11 5 0 488.65 541.41 46.01 o 12 5 0 551.38 574.43 49.44 o 13 5 0 180.71 183.84 56.53 o 14 5 0 262.25 251.24 71.49 o 15 5 0 1688.97 1763.69 129.98 o 16 5 0 206.45 159.92 88.98 o 17 5 0 125.47 159.12 94.21 o 18 5 0 225.12 133.68 96.84 o 19 5 0 351.71 239.67 107.17 o 0 6 0 6212.40 5935.36 127.17 o 1 6 0 125.50 73.58 46.89 o 2 6 0 3985.33 4108.61 192.32 o 3 6 0 306.27 414.34 29.75 o 4 6 0 22195.72 22543.02 425.61 o 5 6 0 12.67 -10.10 49.94 o 6 6 0 1599.15 1742.49 91.68 o 7 6 0 381.96 364.86 61.82 o 8 6 0 6927.62 6923.40 140.17 o 9 6 0 609.70 624.67 48.23 o 10 6 0 2526.08 2538.56 268.12 o 11 6 0 50.44 -0.72 71.67 o 12 6 0 919.60 962.09 92.92 o 13 6 0 110.88 187.54 57.29 o 14 6 0 4980.34 5056.39 234.92 o 15 6 0 37.54 -74.55 87.76 o 16 6 0 393.34 517.01 63.39 o 17 6 0 8.66 -84.76 95.19 o 18 6 0 94.65 -52.09 99.39 o 1 7 0 438.79 598.35 35.29 o 2 7 0 584.80 537.73 94.36 o 3 7 0 14760.94 13855.14 250.41 o 4 7 0 422.81 421.74 39.18 o 5 7 0 10934.44 10766.66 249.50 o 6 7 0 1287.46 1328.34 79.00 o 7 7 0 12259.68 11667.01 665.24 o 8 7 0 4.89 -3.60 68.53 o 9 7 0 728.48 668.58 113.97 o 10 7 0 2.35 -23.41 71.39 o 11 7 0 6774.32 6476.33 678.96 o 12 7 0 386.68 453.95 53.32 o 13 7 0 1291.55 1220.35 62.55 o 14 7 0 267.21 240.55 59.23 o 15 7 0 2041.16 2014.87 97.89 o 16 7 0 7.57 -170.95 170.95 o 17 7 0 616.42 509.68 71.47 o 0 8 0 17436.85 15822.28 229.11 o 1 8 0 433.40 435.26 40.84 o 2 8 0 3070.36 3284.48 125.01 o 3 8 0 47.62 -58.38 61.72 o 4 8 0 20136.39 19803.34 184.83 o 5 8 0 160.76 187.87 54.96 o 6 8 0 6299.52 5982.67 250.87 o 7 8 0 543.83 615.06 49.02 o 8 8 0 1086.66 1061.64 70.44 o 9 8 0 2.87 -78.35 173.95 o 10 8 0 1701.70 1629.67 117.49 o 11 8 0 68.22 79.47 80.38 o 12 8 0 2076.74 2168.68 92.53 o 13 8 0 63.32 38.49 83.39 o 14 8 0 2291.96 2242.17 200.81 o 15 8 0 5.26 118.36 132.00 o 16 8 0 63.36 -38.61 196.56 o 17 8 0 0.26 49.71 99.00 o 1 9 0 3983.16 4179.28 178.79 o 2 9 0 15.98 -1.38 65.83 o 3 9 0 1092.66 1005.62 56.98 o 4 9 0 219.53 258.69 47.59 o 5 9 0 1451.35 1396.23 56.92 o 6 9 0 231.20 167.69 77.58 o 7 9 0 17081.24 17033.79 520.56 o 8 9 0 973.70 857.60 56.64 o 9 9 0 526.27 504.71 54.48 o 10 9 0 239.78 154.58 66.10 o 11 9 0 2101.40 2199.01 71.61 o 12 9 0 302.10 229.72 71.72 o 13 9 0 3389.98 3415.06 260.74 o 14 9 0 509.55 576.27 183.04 o 15 9 0 648.61 716.57 125.07 o 16 9 0 188.45 210.54 80.49 o 0 10 0 17426.15 18015.07 285.57 o 1 10 0 402.94 468.92 57.11 o 2 10 0 275.45 304.91 64.50 o 3 10 0 44.32 68.00 73.83 o 4 10 0 24.75 14.63 74.98 o 5 10 0 205.54 159.36 63.24 o 6 10 0 5963.31 5918.94 177.22 o 7 10 0 222.91 293.37 63.01 o 8 10 0 26.88 11.10 81.71 o 9 10 0 124.37 125.27 62.59 o 10 10 0 1829.54 2069.05 72.89 o 11 10 0 13.85 82.95 85.52 o 12 10 0 68.94 128.77 177.94 o 13 10 0 55.85 -12.20 126.64 o 14 10 0 1765.81 1552.69 118.41 o 15 10 0 116.35 34.18 104.34 o 1 11 0 2902.12 2784.47 72.82 o 2 11 0 47.53 78.08 81.03 o 3 11 0 357.07 427.51 53.60 o 4 11 0 0.19 -82.34 82.34 o 5 11 0 7035.79 7004.51 255.97 o 6 11 0 1126.02 1148.81 66.17 o 7 11 0 946.15 863.16 64.84 o 8 11 0 0.46 -10.04 88.77 o 9 11 0 1996.45 1985.22 76.23 o 10 11 0 13.62 -101.70 101.70 o 11 11 0 3433.95 3554.53 111.16 o 12 11 0 621.31 729.28 239.56 o 13 11 0 1528.43 1546.28 80.69 o 0 12 0 9.87 95.28 114.23 o 1 12 0 166.15 208.08 69.65 o 2 12 0 9958.68 10144.40 183.06 o 3 12 0 79.14 -18.36 92.07 o 4 12 0 1684.53 1475.51 88.94 o 5 12 0 836.91 966.89 90.31 o 6 12 0 76.67 69.26 91.21 o 7 12 0 362.84 384.36 91.55 o 8 12 0 7320.41 7141.14 150.77 o 9 12 0 2.58 -75.06 117.36 o 10 12 0 287.50 347.88 95.15 o 11 12 0 290.89 216.89 81.77 o 12 12 0 870.55 660.27 110.70 o 1 13 0 1867.35 2176.23 81.15 o 2 13 0 1.94 17.99 95.87 o 3 13 0 4417.83 4537.32 176.44 o 4 13 0 8.98 15.42 96.55 o 5 13 0 1095.69 1108.85 72.51 o 6 13 0 30.16 -20.85 101.18 o 7 13 0 32.36 -5.63 101.29 o 8 13 0 0.88 -110.57 110.57 o 9 13 0 36.99 -41.71 104.75 o 0 14 0 1359.38 1279.24 113.83 o 1 14 0 92.53 115.30 101.84 o 2 14 0 4.15 45.30 236.69 o 3 14 0 36.81 107.40 100.62 o 4 14 0 3595.06 3426.38 97.05 o 5 14 0 20.54 192.85 103.64 o 6 14 0 751.43 824.24 74.68 o -20 1 1 2025.78 2165.16 118.93 o -19 1 1 17.34 -72.50 93.98 o -18 1 1 25.07 -80.01 88.90 o -17 1 1 5.41 -132.47 175.39 o -16 1 1 298.36 95.52 78.55 o -15 1 1 8.76 -16.37 79.46 o -14 1 1 5010.32 4962.23 96.66 o -13 1 1 56.95 101.71 61.82 o -12 1 1 3732.64 3605.49 76.38 o -11 1 1 0.04 26.95 50.87 o -10 1 1 1190.27 1417.97 36.55 o -9 1 1 38.10 31.41 61.62 o -8 1 1 780.94 730.48 27.49 o -7 1 1 16.29 -36.72 36.72 o -6 1 1 23370.77 22961.17 272.63 o -5 1 1 20.11 24.68 34.04 o -4 1 1 22539.46 23448.24 324.38 o -3 1 1 9.46 54.73 28.00 o -2 1 1 20971.87 21987.54 339.02 o -1 1 1 70.74 250.15 22.09 o 0 1 1 10699.16 10445.28 543.82 o 1 1 1 2.56 49.81 16.57 o 2 1 1 9660.56 9698.27 362.68 o 3 1 1 37.88 64.22 21.66 o 4 1 1 12357.05 13433.03 84.97 o 5 1 1 3.92 -33.68 33.68 o 6 1 1 7776.38 7593.65 158.40 o 7 1 1 266.97 214.82 26.40 o 8 1 1 17897.97 18616.81 135.79 o 9 1 1 2.03 -20.76 44.96 o 10 1 1 243.23 264.10 34.89 o 11 1 1 348.36 321.67 42.41 o 12 1 1 2658.66 2571.99 55.26 o 13 1 1 47.78 107.17 66.80 o 14 1 1 74.94 57.79 69.30 o 15 1 1 55.53 -67.96 72.21 o 16 1 1 3958.58 3906.38 78.99 o 17 1 1 51.51 -13.85 106.78 o 18 1 1 2.58 73.32 91.81 o 19 1 1 1.85 -12.24 95.18 o -20 2 1 31.15 194.34 135.66 o -19 2 1 19.59 -133.83 136.71 o -18 2 1 307.63 204.80 128.47 o -17 2 1 1076.64 993.80 89.00 o -16 2 1 547.06 733.07 78.29 o -15 2 1 2519.44 2268.99 92.66 o -14 2 1 65.51 184.15 98.15 o -13 2 1 5097.59 4792.96 131.74 o -12 2 1 131.10 55.41 83.51 o -11 2 1 5849.54 5857.47 140.63 o -10 2 1 1364.46 1267.74 52.54 o -9 2 1 36212.53 34282.76 266.88 o -8 2 1 257.37 192.91 36.20 o -7 2 1 1759.55 1704.91 48.49 o -6 2 1 102.96 19.47 51.36 o -5 2 1 3392.05 3325.00 81.68 o -4 2 1 41.37 -20.39 52.15 o -3 2 1 35790.07 36503.39 190.16 o -2 2 1 338.96 376.14 30.19 o -1 2 1 24257.96 24488.90 136.31 o 0 2 1 209.25 35.16 41.43 o 1 2 1 44.08 6.40 41.95 o 2 2 1 52.08 31.63 44.57 o 3 2 1 7589.67 8388.63 101.03 o 4 2 1 28.72 1.18 49.40 o 5 2 1 37274.40 37704.87 222.83 o 6 2 1 460.87 612.17 36.46 o 7 2 1 2376.36 2261.41 70.05 o 8 2 1 22.91 -14.25 60.38 o 9 2 1 10418.42 10351.80 162.58 o 10 2 1 64.63 30.84 76.72 o 11 2 1 14604.80 14554.41 211.73 o 12 2 1 639.75 675.56 65.61 o 13 2 1 2352.89 2355.77 84.82 o 14 2 1 35.25 -61.82 101.81 o 15 2 1 938.32 1021.25 79.46 o 16 2 1 66.91 -15.42 118.67 o 17 2 1 1.78 -116.97 123.25 o 18 2 1 102.69 133.70 86.00 o 19 2 1 1042.68 1134.30 101.29 o -20 3 1 1449.63 1537.23 110.04 o -19 3 1 51.27 9.41 139.71 o -18 3 1 3926.17 3987.10 124.68 o -17 3 1 331.29 293.41 78.42 o -16 3 1 5034.19 5063.50 157.75 o -15 3 1 229.66 272.63 71.10 o -14 3 1 2858.01 2712.96 90.05 o -13 3 1 113.42 168.73 96.98 o -12 3 1 3853.59 3483.80 102.73 o -11 3 1 140.19 141.67 86.39 o -10 3 1 10636.82 9432.49 167.55 o -9 3 1 1729.96 1481.55 52.67 o -8 3 1 23502.71 22527.57 217.87 o -7 3 1 83.97 57.51 56.33 o -6 3 1 1711.09 1248.53 42.35 o -5 3 1 11.48 108.61 35.16 o -4 3 1 8298.60 8030.40 116.45 o -3 3 1 230.12 251.20 36.86 o -2 3 1 158716.52 149154.81 405.02 o -1 3 1 153.55 165.85 34.11 o 0 3 1 10743.97 10810.14 114.36 o 1 3 1 21.19 0.00 53.72 o 2 3 1 20.18 21.56 55.41 o 3 3 1 6.99 68.75 50.97 o 4 3 1 58141.95 62685.83 292.89 o 5 3 1 926.55 951.46 39.21 o 6 3 1 2715.21 3249.85 89.40 o 7 3 1 39.57 170.43 36.73 o 8 3 1 4243.31 4020.69 108.87 o 9 3 1 65.74 70.05 70.05 o 10 3 1 1326.65 1456.33 64.17 o 11 3 1 259.67 115.27 91.22 o 12 3 1 3882.24 4082.25 123.90 o 13 3 1 165.73 55.02 100.90 o 14 3 1 3504.78 3965.14 119.59 o 15 3 1 34.12 80.25 112.01 o 16 3 1 6554.97 6732.47 182.97 o 17 3 1 4.24 -129.39 129.39 o 18 3 1 2838.82 2829.80 118.28 o 19 3 1 306.62 410.38 95.67 o -19 4 1 696.12 798.54 99.33 o -18 4 1 0.17 229.89 129.00 o -17 4 1 1.25 111.09 118.93 o -16 4 1 22.86 229.89 116.71 o -15 4 1 3132.24 3000.23 99.85 o -14 4 1 977.79 1030.13 80.12 o -13 4 1 21592.83 20946.55 283.08 o -12 4 1 448.39 505.92 62.86 o -11 4 1 224.52 224.79 57.90 o -10 4 1 254.79 239.56 54.50 o -9 4 1 12885.82 11899.22 182.97 o -8 4 1 631.58 630.08 47.18 o -7 4 1 57715.93 54202.05 340.07 o -6 4 1 358.05 440.18 40.91 o -5 4 1 5702.05 6272.82 118.54 o -4 4 1 2265.86 2037.14 62.73 o -3 4 1 7096.47 7017.38 116.06 o -2 4 1 16.55 62.86 55.94 o -1 4 1 16067.86 16957.62 160.23 o 0 4 1 71.25 52.54 53.72 o 1 4 1 68233.30 70767.59 312.36 o 2 4 1 259.10 90.44 56.72 o 3 4 1 44936.00 47833.18 273.41 o 4 4 1 252.77 291.45 35.94 o 5 4 1 23414.61 23345.06 209.11 o 6 4 1 70.22 -41.82 61.03 o 7 4 1 6958.15 7138.28 136.58 o 8 4 1 1153.69 1082.41 52.02 o 9 4 1 54772.34 55040.86 374.96 o 10 4 1 1358.86 1377.78 69.92 o 11 4 1 7561.77 7904.54 174.48 o 12 4 1 0.25 62.47 96.58 o 13 4 1 268.45 163.11 105.34 o 14 4 1 31.83 122.46 68.75 o 15 4 1 2410.00 2399.03 98.41 o 16 4 1 736.43 971.98 91.36 o 17 4 1 67.36 44.44 128.08 o 18 4 1 10.47 229.50 136.05 o 19 4 1 70.88 82.21 138.27 o -19 5 1 189.66 217.74 93.97 o -18 5 1 487.48 563.82 92.79 o -17 5 1 165.67 -117.36 130.17 o -16 5 1 231.35 84.17 123.90 o -15 5 1 543.61 231.46 127.82 o -14 5 1 19287.79 18589.35 292.89 o -13 5 1 1864.07 1688.31 83.78 o -12 5 1 1751.78 1621.92 79.99 o -11 5 1 352.69 377.32 64.17 o -10 5 1 10659.73 10141.90 189.64 o -9 5 1 509.82 571.53 58.94 o -8 5 1 2061.21 2196.71 69.14 o -7 5 1 3202.01 3263.71 96.98 o -6 5 1 36461.98 33294.19 281.25 o -5 5 1 727.40 422.67 43.91 o -4 5 1 92111.30 86353.05 417.05 o -3 5 1 565.60 633.87 44.04 o -2 5 1 32635.92 33632.29 248.97 o -1 5 1 17.98 -35.81 59.34 o 0 5 1 129825.40 124421.13 459.39 o 1 5 1 35.72 39.21 60.12 o 2 5 1 57671.28 58028.40 324.38 o 3 5 1 1188.65 1436.33 48.36 o 4 5 1 3524.01 3297.42 98.41 o 5 5 1 19.24 -11.76 65.35 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