#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017000.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_2017000_Fobs loop_ _publ_author_name 'Sereda, Olha' 'Stoeckli-Evans, Helen' _publ_section_title ; Poly[deca-\m~2~-cyanido-dicyanidobis(\m~2~-ethylenediamine)bis(ethylenediamine)tricadmium(II)dicobalt(III)]: a two-dimensional coordination polymer ; _journal_coeditor_code FA3180 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m118 _journal_page_last m120 _journal_volume 65 _journal_year 2009 _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 97.770 _cell_angle_gamma 90.000 _cell_length_a 21.7002 _cell_length_b 7.7859 _cell_length_c 19.6450 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.7286 _[local]_cod_data_source_file fa3180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CDENCOCN6 IPDS2 -100DEGC' _shelx_refln_list_code 4 _shelx_F_calc_maximum 515.91 _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 42377.59 45914.74 820.74 o 4 0 0 139041.41 153413.31 1182.40 o 6 0 0 3352.85 2635.97 83.14 o 10 0 0 1844.79 1497.38 54.67 o 12 0 0 27.61 82.36 53.46 o 14 0 0 40209.65 38638.75 621.82 o 16 0 0 21926.21 22308.56 229.42 o 18 0 0 4896.39 5087.59 203.17 o 20 0 0 5635.53 5539.37 83.29 o 22 0 0 56321.03 55544.32 1331.63 o 24 0 0 29.97 102.42 51.94 o 26 0 0 2934.53 2942.45 73.65 o 28 0 0 15914.33 16013.57 103.04 o 1 1 0 15018.97 15381.66 121.53 o 3 1 0 656.33 581.76 35.92 o 5 1 0 848.92 843.04 36.31 o 7 1 0 63709.72 63830.00 1004.38 o 9 1 0 413.40 616.03 127.01 o 11 1 0 4395.28 4304.81 91.80 o 13 1 0 3942.28 3811.50 49.93 o 15 1 0 31434.76 31023.77 423.40 o 17 1 0 600.67 952.10 129.73 o 19 1 0 1538.87 1631.68 38.36 o 21 1 0 5035.27 4754.32 67.09 o 23 1 0 6619.45 6668.81 61.27 o 25 1 0 44.46 68.62 41.93 o 27 1 0 0.73 22.80 48.47 o 29 1 0 2096.09 1905.74 62.43 o 2 2 0 13533.78 13389.70 185.92 o 4 2 0 806.88 1228.09 31.59 o 6 2 0 25072.99 25002.34 155.37 o 8 2 0 113941.70 113833.21 1916.19 o 10 2 0 4059.52 3770.75 60.73 o 12 2 0 389.95 417.37 29.88 o 14 2 0 229.26 1423.35 490.14 o 16 2 0 978.97 1049.93 53.21 o 18 2 0 28.72 97.38 35.23 o 20 2 0 24740.12 24025.74 112.39 o 22 2 0 19872.39 19523.28 179.16 o 24 2 0 2748.04 2761.87 48.41 o 26 2 0 3409.09 3323.88 53.62 o 28 2 0 11929.73 11396.81 175.76 o 1 3 0 37629.92 36140.09 348.04 o 3 3 0 2002.41 2268.28 35.31 o 5 3 0 9257.80 8693.49 53.35 o 7 3 0 102932.83 101957.16 826.41 o 9 3 0 8085.30 8695.73 47.06 o 11 3 0 21312.43 20537.38 114.25 o 13 3 0 21510.02 21048.02 105.19 o 15 3 0 96095.23 94738.41 926.64 o 17 3 0 109.26 228.06 37.50 o 19 3 0 5706.86 5547.59 44.32 o 21 3 0 10070.77 9853.97 78.39 o 23 3 0 27134.63 26731.38 167.94 o 25 3 0 1243.40 1145.00 53.15 o 27 3 0 378.68 460.30 55.19 o 0 4 0 46953.68 48107.79 796.03 o 2 4 0 4246.68 4438.02 103.08 o 4 4 0 4362.78 4244.57 38.92 o 6 4 0 66.38 111.79 27.00 o 8 4 0 15493.86 15140.36 59.03 o 10 4 0 25.82 177.50 96.58 o 12 4 0 1415.68 1502.43 36.09 o 14 4 0 7.41 52.23 30.44 o 16 4 0 21.63 96.64 33.77 o 18 4 0 1174.28 1255.99 57.94 o 20 4 0 1577.81 1620.20 49.08 o 22 4 0 735.57 861.98 46.77 o 24 4 0 388.18 395.67 43.25 o 26 4 0 617.02 617.93 46.88 o 1 5 0 27060.67 26991.60 159.07 o 3 5 0 1431.06 1518.75 27.85 o 5 5 0 14489.66 13683.97 131.42 o 7 5 0 91524.95 91697.27 893.22 o 9 5 0 409.75 448.97 27.46 o 11 5 0 44975.88 44528.24 550.11 o 13 5 0 32613.46 32214.24 426.86 o 15 5 0 96438.97 97873.64 513.35 o 17 5 0 192.41 294.69 37.09 o 19 5 0 10048.09 10215.37 57.39 o 21 5 0 11660.11 11195.68 130.50 o 23 5 0 21366.32 21656.91 119.98 o 25 5 0 27.59 74.28 46.34 o 0 6 0 18166.64 17430.44 136.02 o 2 6 0 52.87 472.96 197.92 o 4 6 0 5663.46 5759.13 92.86 o 6 6 0 4978.67 5055.39 86.01 o 8 6 0 6832.23 6881.25 45.37 o 10 6 0 667.07 660.96 46.34 o 12 6 0 1177.77 1256.48 30.26 o 14 6 0 5280.54 5302.48 45.39 o 16 6 0 823.01 863.60 46.74 o 18 6 0 374.66 426.56 45.06 o 20 6 0 1625.83 1744.91 51.34 o 22 6 0 7477.78 7365.04 71.64 o 24 6 0 1.50 -9.19 51.28 o 1 7 0 2291.29 2410.31 39.27 o 3 7 0 639.24 672.17 29.18 o 5 7 0 8604.98 8766.44 120.78 o 7 7 0 26243.79 26297.19 99.45 o 9 7 0 212.43 279.14 35.29 o 11 7 0 11007.18 10977.78 91.65 o 13 7 0 8491.59 8660.68 50.54 o 15 7 0 22927.37 23319.45 265.78 o 17 7 0 284.53 321.55 42.28 o 19 7 0 2735.08 2738.30 59.20 o 21 7 0 4049.28 4034.61 75.34 o 0 8 0 59728.94 59175.97 1206.86 o 2 8 0 515.64 610.88 36.08 o 4 8 0 13181.90 13259.54 133.72 o 6 8 0 5183.52 5449.56 72.42 o 8 8 0 28853.28 29537.03 373.32 o 10 8 0 490.93 639.84 46.26 o 12 8 0 502.71 496.50 40.65 o 14 8 0 9896.22 9738.10 149.72 o 16 8 0 4353.11 4418.92 135.86 o 18 8 0 202.91 150.11 47.33 o 1 9 0 186.99 254.72 39.08 o 3 9 0 824.81 807.08 40.21 o 5 9 0 887.74 968.35 36.27 o 7 9 0 1491.50 1546.64 41.08 o 9 9 0 76.35 106.38 44.49 o 11 9 0 1831.45 1873.26 46.68 o 13 9 0 81.37 168.01 46.70 o 15 9 0 1010.47 1032.50 43.61 o 0 10 0 38551.10 37669.11 356.02 o 2 10 0 1987.65 1972.50 42.63 o 4 10 0 8254.62 7894.80 87.92 o 6 10 0 2075.80 2081.95 53.43 o 8 10 0 20688.94 19479.45 181.28 o 10 10 0 1435.03 1534.35 47.98 o -29 1 1 905.82 954.56 54.45 o -27 1 1 115.27 139.00 44.96 o -25 1 1 37349.61 37106.48 198.86 o -23 1 1 7383.01 7373.93 102.08 o -21 1 1 18805.00 18412.21 310.41 o -19 1 1 975.09 887.58 38.19 o -17 1 1 126295.91 123854.45 945.46 o -15 1 1 44570.23 43401.56 242.63 o -13 1 1 22050.42 21598.77 181.98 o -11 1 1 1.91 200.16 43.73 o -9 1 1 153693.45 151129.98 1263.51 o -7 1 1 9383.52 9483.11 205.83 o -5 1 1 7700.81 7099.34 77.20 o -3 1 1 85281.05 88409.59 1099.91 o -1 1 1 10327.44 9574.47 96.05 o 1 1 1 33128.74 37139.54 175.31 o 7 1 1 90.54 96.03 30.48 o 9 1 1 61375.32 60083.48 385.23 o 11 1 1 78279.13 76717.53 558.06 o 13 1 1 143450.94 144697.73 1818.80 o 15 1 1 1605.83 1783.99 132.87 o 17 1 1 3502.73 3363.50 45.40 o 19 1 1 36014.21 35318.42 488.16 o 21 1 1 18699.04 17871.48 76.95 o 23 1 1 927.88 924.89 43.65 o 25 1 1 5441.92 5450.37 53.37 o 27 1 1 19423.63 18811.00 307.19 o 29 1 1 8.96 -15.53 49.98 o -28 2 1 1483.96 1355.55 49.91 o -26 2 1 10.94 19.04 40.16 o -24 2 1 4819.00 5094.91 55.39 o -22 2 1 7833.50 7660.35 77.83 o -20 2 1 13.25 61.52 29.09 o -18 2 1 18752.16 17790.96 167.20 o -16 2 1 3660.73 3637.32 44.15 o -14 2 1 4086.20 4073.22 42.06 o -12 2 1 6832.60 6775.57 126.01 o -10 2 1 68631.83 65624.51 456.18 o -8 2 1 14053.75 14071.79 135.80 o -6 2 1 349.60 235.69 27.61 o -4 2 1 26133.86 25753.89 212.85 o -2 2 1 43004.21 40886.63 711.64 o 0 2 1 39237.25 39077.07 648.11 o 2 2 1 17459.61 18665.20 239.40 o 4 2 1 54161.48 56485.78 581.75 o 6 2 1 60513.79 59691.41 492.85 o 8 2 1 10664.04 11379.71 156.52 o 10 2 1 4858.90 4627.26 42.55 o 12 2 1 20151.73 19665.75 150.20 o 14 2 1 1023.21 1017.51 30.36 o 16 2 1 1358.45 1352.18 39.79 o 18 2 1 26659.72 26002.32 174.43 o 20 2 1 24435.84 24051.75 152.78 o 22 2 1 1165.60 1193.51 36.18 o 24 2 1 3085.63 3190.14 63.76 o 26 2 1 12521.32 12533.77 91.15 o 28 2 1 6502.15 6308.11 68.04 o -27 3 1 215.23 209.16 50.72 o -25 3 1 16154.74 15725.36 168.16 o -23 3 1 1866.23 1780.61 53.21 o -21 3 1 7406.49 7255.20 99.36 o -19 3 1 3.23 46.55 34.78 o -17 3 1 42628.50 41911.07 500.06 o -15 3 1 2865.41 2752.37 47.56 o -13 3 1 2114.99 2290.37 38.04 o -11 3 1 85.85 246.24 33.67 o -9 3 1 47523.83 46969.42 311.58 o -7 3 1 499.67 742.87 28.15 o -5 3 1 1509.21 1461.84 32.57 o -3 3 1 8535.91 7801.94 126.39 o -1 3 1 2948.34 2872.45 42.12 o 1 3 1 11094.48 11107.87 225.46 o 3 3 1 19759.99 19663.76 217.67 o 5 3 1 47418.95 45696.53 334.77 o 7 3 1 1284.41 1320.14 42.45 o 9 3 1 13902.25 13586.21 183.42 o 11 3 1 15966.34 16213.23 186.84 o 13 3 1 42659.39 42196.98 308.86 o 15 3 1 200.40 670.44 93.84 o 17 3 1 2107.25 2061.53 42.00 o 19 3 1 7924.53 7671.55 61.08 o 21 3 1 6111.29 6213.37 112.76 o 23 3 1 1898.74 1795.52 46.62 o 25 3 1 3027.03 3005.91 48.93 o 27 3 1 3313.78 3374.83 57.11 o -26 4 1 341.98 398.22 58.09 o -24 4 1 17672.59 17391.18 205.27 o -22 4 1 3383.22 3570.89 54.17 o -20 4 1 683.97 676.53 37.16 o -18 4 1 38168.28 37212.60 327.84 o -16 4 1 15188.76 14813.68 133.48 o -14 4 1 8176.24 8423.52 100.74 o -12 4 1 11271.06 10829.43 111.99 o -10 4 1 176187.06 176947.00 1319.07 o -8 4 1 1698.02 1761.78 63.93 o -6 4 1 55929.44 54662.18 710.00 o -4 4 1 17694.82 17208.80 178.64 o 0 4 1 28578.11 28673.50 568.88 o 2 4 1 26905.13 26717.94 376.56 o 4 4 1 52669.59 53890.31 656.44 o 6 4 1 63952.55 64925.60 793.83 o 8 4 1 39.77 138.05 29.47 o 10 4 1 3843.23 3711.75 47.01 o 12 4 1 68724.69 68935.95 714.93 o 14 4 1 16.95 126.13 32.95 o 16 4 1 5306.10 5168.21 52.15 o 18 4 1 26402.81 26232.48 168.39 o 20 4 1 49597.11 49046.35 312.28 o 22 4 1 5215.42 5279.49 90.39 o 24 4 1 10322.09 10231.17 123.46 o 26 4 1 24623.45 23163.98 170.76 o -25 5 1 268.66 365.48 50.04 o -23 5 1 6.24 52.25 45.29 o -21 5 1 9.55 72.32 40.98 o -19 5 1 381.48 444.80 41.50 o -17 5 1 87.41 245.24 45.35 o -15 5 1 111.97 195.67 36.02 o -13 5 1 124.03 170.44 35.90 o -11 5 1 1857.03 1844.30 32.19 o -9 5 1 249.41 357.16 32.32 o -7 5 1 213.00 337.65 52.82 o -5 5 1 908.76 906.01 26.65 o -3 5 1 16385.82 17100.41 280.56 o -1 5 1 28.48 39.13 26.59 o 1 5 1 56.64 96.96 31.06 o 3 5 1 718.19 805.16 28.08 o 5 5 1 5066.26 5400.17 53.78 o 7 5 1 106.03 119.07 44.98 o 9 5 1 639.24 723.73 30.62 o 11 5 1 374.41 439.24 32.65 o 13 5 1 590.31 695.77 53.31 o 15 5 1 15.77 477.54 126.20 o 17 5 1 2.05 65.79 39.70 o 19 5 1 14.74 59.56 43.20 o 21 5 1 520.29 638.79 43.30 o 23 5 1 132.48 154.86 40.74 o 25 5 1 54.71 115.76 51.04 o -24 6 1 8945.10 8762.04 79.92 o -22 6 1 4712.12 4616.78 119.35 o -20 6 1 34.13 129.83 43.05 o -18 6 1 15170.82 15640.19 140.80 o -16 6 1 4661.11 4686.07 98.46 o -14 6 1 3035.85 3236.29 39.25 o -12 6 1 5141.92 5319.14 70.59 o -10 6 1 90681.69 90964.61 772.26 o -8 6 1 3981.24 3814.71 64.87 o -6 6 1 37495.74 37443.80 214.66 o -4 6 1 5130.47 5017.18 58.49 o -2 6 1 135642.38 137572.61 1970.23 o 0 6 1 17126.98 16536.72 71.67 o 2 6 1 15096.39 14770.63 63.33 o 4 6 1 8298.12 8306.31 59.45 o 6 6 1 30649.31 30994.25 285.39 o 8 6 1 3587.70 3430.08 47.95 o 10 6 1 5795.12 5715.25 62.82 o 12 6 1 13884.35 13683.28 111.47 o 14 6 1 325.60 355.64 36.45 o 16 6 1 3608.22 3789.90 59.45 o 18 6 1 12618.44 12879.20 98.84 o 20 6 1 21116.27 21051.60 160.45 o 22 6 1 706.58 694.37 45.55 o 24 6 1 4144.62 4258.24 87.58 o -21 7 1 2341.85 2306.23 67.71 o -19 7 1 580.96 666.58 56.55 o -17 7 1 16112.97 16249.73 72.90 o -15 7 1 3368.87 3506.64 81.67 o -13 7 1 8966.33 9189.77 77.50 o -11 7 1 514.54 522.92 36.53 o -9 7 1 20570.63 20422.99 165.58 o -7 7 1 2683.49 2629.49 46.31 o -5 7 1 14.04 31.12 30.40 o -3 7 1 21118.68 21099.67 232.87 o -1 7 1 227.76 275.76 30.93 o 1 7 1 4145.17 4087.31 97.66 o 3 7 1 7688.69 7604.68 87.67 o 5 7 1 50621.91 51019.97 224.20 o 7 7 1 1450.65 1592.67 58.18 o 9 7 1 5835.40 5915.48 55.54 o 11 7 1 3898.80 3800.91 49.34 o 13 7 1 21730.22 22003.66 171.36 o 15 7 1 213.72 265.46 36.84 o 17 7 1 1261.49 1309.34 48.17 o 19 7 1 5362.74 5290.71 52.52 o 21 7 1 3270.00 3125.42 55.54 o -18 8 1 1567.71 1461.12 50.91 o -16 8 1 462.54 523.82 63.16 o -14 8 1 11.93 44.23 36.76 o -12 8 1 1066.60 1229.44 37.59 o -10 8 1 13560.85 13817.29 129.14 o -8 8 1 1110.07 1196.99 37.59 o -6 8 1 4684.03 4789.38 59.74 o -4 8 1 1620.74 1655.93 65.02 o -2 8 1 16599.55 16586.41 215.52 o 0 8 1 1196.99 1254.17 44.21 o 2 8 1 22.61 88.12 29.89 o 4 8 1 2522.28 2653.51 42.95 o 6 8 1 2071.50 2108.84 35.79 o 8 8 1 308.65 380.34 54.69 o 10 8 1 4666.64 4719.70 77.24 o 12 8 1 1449.87 1506.97 46.59 o 14 8 1 1730.62 1654.04 43.21 o 16 8 1 2417.95 2353.73 53.88 o 18 8 1 6654.32 6751.07 91.77 o -15 9 1 5896.53 6130.55 111.76 o -13 9 1 3234.62 3130.73 69.62 o -11 9 1 2865.86 2908.65 45.94 o -9 9 1 13194.05 13126.30 114.24 o -7 9 1 254.08 266.91 39.40 o -5 9 1 10.60 99.07 73.24 o -3 9 1 21944.82 21882.33 170.19 o -1 9 1 5579.70 5672.51 66.00 o 1 9 1 1954.06 1972.76 36.76 o 3 9 1 9361.40 9625.43 87.44 o 5 9 1 32734.44 33426.37 286.50 o 7 9 1 18.71 127.98 59.76 o 9 9 1 11827.29 11911.14 177.63 o 11 9 1 13934.70 13681.81 164.89 o 13 9 1 41223.21 39640.90 423.99 o 15 9 1 105.25 164.08 49.02 o -10 10 1 4.60 68.12 49.36 o -8 10 1 5.29 85.70 43.45 o -6 10 1 28.96 37.39 45.87 o -4 10 1 175.89 245.19 37.95 o -2 10 1 123.88 165.27 39.30 o 0 10 1 136.13 233.75 39.71 o 2 10 1 1007.72 963.80 43.47 o 4 10 1 750.37 809.14 44.24 o 6 10 1 9.31 50.03 43.10 o 8 10 1 505.54 474.76 44.66 o 10 10 1 0.37 -14.86 87.84 o -28 0 2 4104.08 3658.95 71.83 o -26 0 2 19766.20 18890.70 248.87 o -24 0 2 128.19 354.56 73.88 o -22 0 2 3440.24 3356.39 105.68 o -20 0 2 35343.70 34759.44 1295.19 o -18 0 2 20827.61 19248.88 347.27 o -16 0 2 33725.96 33899.94 874.70 o -14 0 2 60066.73 58829.79 487.91 o -10 0 2 5022.10 4256.78 74.12 o -6 0 2 18766.15 14602.56 407.65 o -2 0 2 7809.61 8459.22 147.10 o 0 0 2 1434.88 1900.62 80.91 o 4 0 2 66446.84 67324.17 3394.30 o 6 0 2 29848.77 31002.54 225.87 o 8 0 2 59371.19 56805.51 1123.53 o 12 0 2 5301.73 5848.81 85.77 o 14 0 2 10414.63 10298.62 98.32 o 16 0 2 48090.11 45951.21 414.26 o 18 0 2 57959.20 57038.47 298.07 o 20 0 2 4868.19 4738.26 82.41 o 22 0 2 6116.83 6179.09 90.70 o 24 0 2 25224.17 25224.39 134.49 o 26 0 2 21858.31 21396.55 217.97 o 28 0 2 1012.74 1022.93 75.63 o -29 1 2 155.75 154.88 53.95 o -27 1 2 4469.45 4278.24 63.74 o -25 1 2 1349.26 1388.96 40.87 o -23 1 2 1962.55 1883.80 41.79 o -21 1 2 40.92 98.26 38.06 o -19 1 2 8741.95 8672.85 58.44 o -17 1 2 11.93 40.75 35.91 o -15 1 2 9.39 210.79 37.44 o -13 1 2 635.92 768.28 37.63 o -11 1 2 7440.49 7131.32 56.58 o -9 1 2 47.50 129.73 65.19 o -7 1 2 7562.97 7450.87 111.95 o -5 1 2 11676.12 10913.94 93.09 o -3 1 2 573.02 565.25 37.14 o -1 1 2 11827.12 12814.55 243.16 o 1 1 2 24269.58 26454.66 184.73 o 3 1 2 78096.37 82713.13 919.82 o 5 1 2 2740.62 3048.20 47.13 o 7 1 2 5377.48 5372.64 89.39 o 9 1 2 16530.89 16553.33 193.36 o 11 1 2 21853.28 20861.57 228.13 o 13 1 2 771.42 1335.00 107.87 o 15 1 2 0.68 10.70 30.04 o 17 1 2 7921.02 7968.68 106.51 o 19 1 2 210.57 202.07 38.04 o 21 1 2 48.57 99.11 43.31 o 23 1 2 3148.76 3097.02 48.03 o 25 1 2 2408.36 2388.01 50.60 o 27 1 2 512.33 448.96 55.41 o -28 2 2 6.62 88.56 47.40 o -26 2 2 3722.20 3970.26 57.00 o -24 2 2 1408.90 1500.29 48.87 o -22 2 2 7848.42 7724.06 50.04 o -20 2 2 23942.82 23522.60 142.22 o -18 2 2 11788.82 11383.77 192.21 o -16 2 2 8324.83 8369.73 64.72 o -14 2 2 20523.19 19385.98 128.23 o -12 2 2 85206.61 82385.63 488.97 o -10 2 2 10595.73 10021.02 52.09 o -8 2 2 26935.58 25768.08 201.20 o -6 2 2 68376.95 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