#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/72/2227262.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_2227262_Fobs loop_ _publ_author_name 'Jiang, Hai-Ming' 'Ng, Seik Weng' _publ_section_title ; \m-Cyanido-1:2\k^2^N:C-tricyanido-2\k^3^C-(rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-1\k^4^N,N',N'',N''')dinickel(II) N,N-dimethylformamide monosolvate hemihydrate ; _journal_coeditor_code BT5382 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1467 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.468 _cell_angle_gamma 90.000 _cell_length_a 10.0122 _cell_length_b 10.2109 _cell_length_c 28.3246 _exptl_crystal_F_000 1252.00 _reflns_d_resolution_high 0.7823 _[local]_cod_data_source_file bt5382Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 250.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2583.77 2011.05 57.42 o 4 0 0 19152.82 20579.59 466.09 o 6 0 0 14428.64 13319.42 329.58 o 8 0 0 916.43 958.15 71.27 o 10 0 0 1434.06 1379.20 94.89 o 12 0 0 1813.31 2179.62 131.30 o 1 1 0 30771.20 34405.16 675.21 o 2 1 0 10475.35 11244.85 127.76 o 3 1 0 6730.43 7387.34 88.62 o 4 1 0 14870.66 15526.57 206.16 o 5 1 0 4021.34 3695.60 185.79 o 6 1 0 31.29 15.78 19.99 o 9 1 0 78.29 15.45 34.83 o 10 1 0 62.47 50.53 35.06 o 11 1 0 1176.58 1211.52 67.59 o 12 1 0 1.42 -1.68 48.33 o 0 2 0 3256.30 3336.85 86.12 o 1 2 0 19937.34 20830.95 325.20 o 2 2 0 8295.30 9311.60 124.80 o 3 2 0 11216.17 12501.18 164.92 o 4 2 0 53.67 96.05 10.00 o 5 2 0 382.26 427.18 24.71 o 6 2 0 2855.53 2800.37 60.46 o 7 2 0 4389.62 4330.30 84.71 o 8 2 0 226.00 177.57 65.41 o 9 2 0 2393.09 2500.87 84.50 o 10 2 0 2.45 -33.72 36.95 o 11 2 0 21.52 56.47 42.77 o 12 2 0 28.92 127.70 53.23 o 1 3 0 2260.90 2729.98 57.62 o 2 3 0 1692.11 1447.41 40.22 o 3 3 0 695.75 810.38 24.13 o 4 3 0 156.10 137.63 13.41 o 5 3 0 5531.63 5443.62 75.33 o 6 3 0 1648.73 1676.21 48.23 o 7 3 0 1096.31 1143.43 59.98 o 8 3 0 562.53 625.06 39.23 o 9 3 0 76.47 62.04 35.68 o 10 3 0 60.52 72.23 39.76 o 11 3 0 358.37 339.07 54.63 o 12 3 0 192.81 111.47 55.51 o 0 4 0 491.00 612.91 40.49 o 1 4 0 12.33 31.46 15.44 o 2 4 0 12101.96 13392.88 224.45 o 3 4 0 2625.42 2761.86 45.53 o 4 4 0 443.07 446.77 19.56 o 5 4 0 581.25 530.48 23.39 o 6 4 0 76.16 54.06 23.83 o 7 4 0 904.65 900.32 41.30 o 8 4 0 534.98 486.00 38.46 o 9 4 0 17.32 -14.99 29.11 o 10 4 0 35.64 48.53 44.63 o 11 4 0 24.16 -73.01 73.01 o 12 4 0 77.71 58.42 70.73 o 1 5 0 999.16 1083.04 40.24 o 2 5 0 980.65 1365.04 46.23 o 3 5 0 8.32 7.54 12.52 o 4 5 0 2253.55 2068.88 41.90 o 5 5 0 30.39 39.60 21.62 o 6 5 0 906.38 959.37 59.60 o 7 5 0 453.38 440.16 36.46 o 8 5 0 959.03 956.32 44.78 o 9 5 0 60.42 16.96 30.92 o 10 5 0 769.80 876.26 104.03 o 11 5 0 65.04 86.66 73.28 o 0 6 0 8966.89 9247.80 241.18 o 1 6 0 13.43 42.52 43.60 o 2 6 0 274.45 303.37 56.21 o 3 6 0 2665.60 2664.14 74.12 o 4 6 0 2609.47 2589.14 50.47 o 5 6 0 707.62 647.79 35.32 o 6 6 0 2606.80 2630.52 69.26 o 7 6 0 690.26 635.75 55.20 o 8 6 0 1241.85 1043.12 51.26 o 9 6 0 2028.88 2026.21 81.99 o 10 6 0 653.73 631.39 64.30 o 11 6 0 243.30 132.63 74.82 o 1 7 0 5200.72 4838.03 109.07 o 2 7 0 1315.86 1325.40 93.69 o 3 7 0 551.51 582.72 41.71 o 4 7 0 287.96 260.57 25.58 o 5 7 0 3957.11 3854.16 82.59 o 6 7 0 77.12 85.77 27.50 o 7 7 0 4654.44 4569.38 98.18 o 8 7 0 77.09 164.78 40.68 o 9 7 0 27.97 2.56 42.04 o 10 7 0 237.10 262.75 65.88 o 0 8 0 136.89 204.50 48.32 o 1 8 0 2124.14 2131.06 72.01 o 2 8 0 151.79 193.51 36.28 o 3 8 0 4057.73 3938.23 160.64 o 4 8 0 589.53 477.61 37.43 o 5 8 0 415.79 470.70 70.93 o 6 8 0 254.37 370.07 47.16 o 7 8 0 1724.98 1778.62 75.22 o 8 8 0 267.67 307.74 50.61 o 9 8 0 2917.41 3015.54 105.32 o 10 8 0 660.81 769.48 76.34 o 1 9 0 811.91 877.17 65.61 o 2 9 0 3144.79 3259.36 94.16 o 3 9 0 147.01 150.49 29.80 o 4 9 0 1326.50 1196.40 49.05 o 5 9 0 239.26 362.60 47.01 o 6 9 0 35.86 50.60 39.68 o 7 9 0 906.78 908.09 63.80 o 8 9 0 1081.98 1022.92 125.27 o 9 9 0 72.06 -11.40 47.37 o 0 10 0 2018.42 1986.15 104.26 o 1 10 0 0.64 12.90 36.66 o 2 10 0 835.56 766.96 73.21 o 3 10 0 112.54 67.58 50.12 o 4 10 0 130.37 124.68 40.74 o 5 10 0 137.08 245.43 94.59 o 6 10 0 923.20 896.84 61.12 o 7 10 0 39.10 -38.05 42.97 o 8 10 0 176.17 183.54 53.34 o 1 11 0 285.16 410.95 76.02 o 2 11 0 5.33 7.43 58.82 o 3 11 0 50.95 39.42 56.01 o 4 11 0 11.95 -12.91 39.48 o 5 11 0 0.92 -32.16 42.00 o 6 11 0 4.91 -10.97 45.29 o 2 12 0 2.48 -4.43 42.80 o 3 12 0 1.47 33.33 63.91 o 4 12 0 117.39 -16.86 67.59 o 5 12 0 8.36 -7.43 72.07 o 1 13 0 990.70 808.78 88.40 o -11 0 1 313.08 380.64 76.82 o -9 0 1 2397.28 2313.12 111.22 o -7 0 1 4036.88 3939.79 134.44 o -1 0 1 1280.51 855.09 26.57 o 1 0 1 31420.17 33678.45 736.31 o 3 0 1 6516.50 6834.42 138.59 o 5 0 1 6648.98 7227.05 190.05 o 7 0 1 4118.14 4372.02 146.08 o 9 0 1 79.10 48.52 44.10 o 11 0 1 33.48 57.48 60.49 o -12 1 1 85.90 57.79 49.53 o -9 1 1 869.32 746.95 95.29 o -8 1 1 1214.14 1300.74 58.44 o -7 1 1 2247.04 2300.52 92.98 o -6 1 1 228.50 183.03 26.33 o -5 1 1 9910.71 9879.45 176.28 o -4 1 1 2443.19 2257.66 55.36 o -3 1 1 512.18 600.74 20.47 o -2 1 1 17.49 24.32 9.35 o -1 1 1 30031.01 32308.17 703.48 o 1 1 1 24487.70 26719.50 591.70 o 2 1 1 5623.42 5719.75 78.98 o 3 1 1 35.76 32.83 10.29 o 4 1 1 1140.56 1216.77 27.65 o 5 1 1 6246.97 6657.15 125.42 o 6 1 1 1268.47 1204.43 46.46 o 7 1 1 2644.97 2365.04 126.68 o 8 1 1 924.59 901.50 49.51 o 9 1 1 66.70 4.60 33.63 o 10 1 1 9.77 43.81 36.36 o 11 1 1 546.82 589.72 91.18 o 12 1 1 175.47 217.63 54.97 o -12 2 1 668.85 790.32 74.39 o -11 2 1 17.80 -44.07 44.07 o -10 2 1 292.98 298.91 47.70 o -9 2 1 14.68 42.28 35.76 o -8 2 1 181.48 152.51 35.16 o -7 2 1 244.09 266.70 44.90 o -6 2 1 4411.85 4288.00 79.81 o -5 2 1 143.42 132.44 19.50 o -4 2 1 1669.55 1398.71 46.55 o -3 2 1 4408.04 4609.28 60.15 o -2 2 1 17917.51 20170.62 312.29 o -1 2 1 25193.39 29323.28 452.77 o 0 2 1 2485.81 2832.44 53.45 o 1 2 1 889.84 997.91 27.70 o 2 2 1 764.49 940.58 21.53 o 3 2 1 284.86 371.12 17.84 o 4 2 1 12613.17 13914.72 161.94 o 5 2 1 1746.06 1595.05 31.25 o 6 2 1 7889.66 8123.68 129.17 o 7 2 1 1288.71 1383.51 45.65 o 8 2 1 140.49 63.70 32.49 o 9 2 1 101.50 86.28 35.57 o 10 2 1 882.83 890.16 81.57 o 11 2 1 372.61 520.56 83.72 o 12 2 1 298.50 166.21 54.79 o -12 3 1 38.06 96.16 55.71 o -11 3 1 46.16 37.42 46.89 o -10 3 1 277.56 216.31 45.30 o -9 3 1 216.70 250.08 63.14 o -8 3 1 786.11 732.98 40.62 o -7 3 1 41.57 29.70 24.05 o -6 3 1 1709.31 1803.53 50.11 o -5 3 1 527.31 535.66 27.81 o -4 3 1 202.25 245.85 15.04 o -3 3 1 396.58 355.54 15.76 o -2 3 1 4490.71 5183.28 78.26 o -1 3 1 10562.99 11294.47 186.62 o 0 3 1 144.25 110.99 15.99 o 1 3 1 1102.76 1200.38 34.37 o 2 3 1 356.77 311.41 16.22 o 3 3 1 11879.79 11657.27 151.23 o 4 3 1 4469.78 4743.33 66.31 o 5 3 1 6239.87 6648.34 89.19 o 6 3 1 258.02 327.72 28.70 o 7 3 1 3088.20 3217.96 76.43 o 8 3 1 664.55 736.51 40.04 o 9 3 1 3080.94 2895.26 91.45 o 10 3 1 599.05 654.36 88.80 o 11 3 1 150.30 187.85 52.16 o 12 3 1 19.65 -14.39 71.47 o -12 4 1 6.37 -69.53 69.53 o -11 4 1 4.28 -12.63 90.47 o -10 4 1 278.04 231.33 68.26 o -9 4 1 461.43 511.99 43.33 o -8 4 1 28.05 -0.31 26.49 o -7 4 1 41.09 59.37 25.30 o -6 4 1 1120.46 1102.81 41.49 o -5 4 1 44.12 70.42 14.85 o -4 4 1 204.50 205.92 16.15 o -3 4 1 258.44 315.70 21.49 o -2 4 1 13514.19 15406.27 427.65 o -1 4 1 23.68 27.65 16.80 o 0 4 1 2940.24 3217.32 69.38 o 1 4 1 5202.10 6159.55 113.65 o 2 4 1 306.57 358.94 24.98 o 3 4 1 8672.88 9435.25 116.96 o 4 4 1 1585.70 1426.55 31.93 o 5 4 1 3993.23 4083.11 64.06 o 6 4 1 896.39 832.66 37.47 o 7 4 1 3395.80 3368.98 84.39 o 8 4 1 2444.85 2427.68 66.59 o 9 4 1 63.13 18.42 29.18 o 10 4 1 734.44 756.94 187.37 o 11 4 1 570.30 734.10 97.50 o 12 4 1 40.07 126.48 74.82 o -11 5 1 444.65 313.05 80.10 o -10 5 1 133.47 70.99 43.71 o -9 5 1 2.45 46.97 31.73 o -8 5 1 589.37 593.23 43.01 o -7 5 1 32.10 37.22 26.79 o -6 5 1 2031.24 1991.56 55.15 o -5 5 1 4145.69 4526.52 85.72 o -4 5 1 271.45 301.76 20.95 o -3 5 1 109.13 129.09 23.52 o -2 5 1 1161.62 1217.98 48.65 o -1 5 1 1459.05 1486.14 47.19 o 0 5 1 3714.32 4215.88 89.14 o 1 5 1 2879.71 2814.89 67.34 o 2 5 1 414.65 276.77 27.17 o 3 5 1 839.01 950.89 27.69 o 4 5 1 3189.52 3310.06 55.73 o 5 5 1 568.04 558.06 26.45 o 6 5 1 2729.89 2673.10 65.61 o 7 5 1 2394.38 2372.30 64.14 o 8 5 1 513.50 485.22 40.69 o 9 5 1 0.41 21.24 31.58 o 10 5 1 894.04 912.89 62.24 o 11 5 1 154.94 275.44 77.43 o -11 6 1 205.72 151.44 73.41 o -10 6 1 417.37 528.16 70.80 o -9 6 1 2369.11 2324.90 71.81 o -8 6 1 7.50 57.88 30.45 o -7 6 1 109.57 83.05 27.80 o -6 6 1 1057.96 1032.67 50.94 o -5 6 1 286.53 274.47 29.37 o -4 6 1 2123.62 2274.63 47.01 o -3 6 1 6265.31 6399.54 105.76 o -2 6 1 50.78 102.20 24.63 o -1 6 1 686.35 687.39 37.05 o 0 6 1 1435.96 1623.31 54.01 o 1 6 1 1907.51 2020.86 60.03 o 2 6 1 851.18 780.93 40.37 o 3 6 1 3239.62 3057.85 62.79 o 4 6 1 58.40 99.13 19.17 o 5 6 1 13.04 13.24 24.23 o 6 6 1 1058.50 1100.27 44.93 o 7 6 1 1872.35 1798.08 57.18 o 8 6 1 940.38 829.89 53.57 o 9 6 1 313.60 314.42 50.29 o 10 6 1 0.07 -1.44 42.94 o 11 6 1 8.20 24.84 49.33 o -10 7 1 1731.20 1652.80 81.17 o -9 7 1 44.95 -15.19 39.88 o -8 7 1 2995.03 2769.40 193.43 o -7 7 1 760.33 789.83 43.72 o -6 7 1 0.76 -25.79 25.79 o -5 7 1 564.15 645.70 38.75 o -4 7 1 5286.65 5206.51 82.41 o -3 7 1 1479.33 1587.00 59.92 o -2 7 1 6181.50 6304.05 133.93 o -1 7 1 2290.35 2264.95 69.42 o 0 7 1 600.09 567.07 39.41 o 1 7 1 73.47 140.93 46.11 o 2 7 1 3048.37 2865.01 88.43 o 3 7 1 3.19 -5.27 19.77 o 4 7 1 2699.43 2778.61 55.72 o 5 7 1 2982.04 2792.23 68.38 o 6 7 1 0.20 -25.59 48.97 o 7 7 1 7.75 53.41 35.98 o 8 7 1 3272.52 3266.21 101.78 o 9 7 1 95.22 84.04 43.13 o 10 7 1 737.62 810.96 71.82 o -10 8 1 468.05 539.88 65.11 o -9 8 1 279.05 417.11 58.39 o -8 8 1 215.46 167.47 45.07 o -7 8 1 7.57 -2.97 35.31 o -6 8 1 4662.27 4374.39 94.23 o -5 8 1 1237.24 1078.13 49.23 o -4 8 1 1446.13 1396.75 49.18 o -3 8 1 173.44 234.41 37.83 o -2 8 1 1073.33 973.84 55.51 o -1 8 1 969.59 985.18 72.54 o 0 8 1 1897.21 1845.10 66.18 o 1 8 1 1010.90 960.28 50.42 o 2 8 1 865.00 809.88 71.30 o 3 8 1 142.02 188.40 28.60 o 4 8 1 791.94 804.15 33.47 o 5 8 1 37.31 28.91 32.12 o 6 8 1 3863.18 3671.85 105.26 o 7 8 1 235.25 423.34 86.69 o 8 8 1 39.83 20.01 39.76 o 9 8 1 205.03 328.18 69.96 o 10 8 1 404.20 415.20 90.31 o -9 9 1 11.39 -46.19 46.19 o -8 9 1 874.75 987.95 64.46 o -7 9 1 1596.48 1406.45 71.97 o -6 9 1 387.47 345.06 47.45 o -5 9 1 1965.68 1791.80 71.99 o -4 9 1 2.87 29.25 27.23 o -3 9 1 718.51 782.53 85.89 o -2 9 1 2828.96 2737.68 86.35 o -1 9 1 2055.03 2033.71 72.11 o 0 9 1 914.41 960.80 54.97 o 1 9 1 2521.27 2434.57 79.62 o 2 9 1 906.64 901.26 75.69 o 3 9 1 260.71 217.65 44.58 o 4 9 1 490.63 666.94 54.64 o 5 9 1 2447.65 2372.54 83.66 o 6 9 1 208.26 216.34 46.09 o 7 9 1 694.02 765.55 65.97 o 8 9 1 224.76 293.86 77.83 o 9 9 1 552.95 611.92 89.57 o -8 10 1 159.03 171.06 59.02 o -7 10 1 84.30 89.30 47.68 o -6 10 1 14.31 21.43 57.88 o -5 10 1 3.70 32.17 37.68 o -4 10 1 215.48 176.52 41.50 o -3 10 1 1465.00 1291.77 66.22 o -2 10 1 673.10 719.47 53.18 o -1 10 1 6.85 53.39 49.42 o 0 10 1 6.70 6.22 34.59 o 1 10 1 1313.82 1346.24 90.54 o 2 10 1 201.07 181.16 40.40 o 3 10 1 182.62 192.47 70.13 o 4 10 1 766.10 850.20 60.91 o 5 10 1 65.81 126.19 41.62 o 6 10 1 81.67 93.10 46.34 o 7 10 1 18.04 4.13 57.32 o 8 10 1 820.28 943.71 76.96 o -6 11 1 64.94 15.19 63.57 o -5 11 1 3.34 -15.32 66.12 o -4 11 1 343.67 424.60 76.42 o -3 11 1 551.59 647.91 83.65 o -2 11 1 53.16 97.90 59.89 o -1 11 1 38.49 61.53 105.90 o 0 11 1 1823.89 1721.80 74.93 o 1 11 1 245.43 366.45 77.83 o 2 11 1 180.76 229.88 88.90 o 3 11 1 392.47 641.62 86.06 o 4 11 1 28.85 52.97 44.67 o 5 11 1 43.00 64.67 93.35 o 6 11 1 172.31 180.99 52.33 o -5 12 1 136.55 95.83 76.56 o -4 12 1 693.38 907.62 104.13 o -3 12 1 218.40 215.48 76.35 o -2 12 1 79.48 -1.47 57.68 o 1 12 1 740.04 905.31 72.38 o 2 12 1 140.87 153.43 48.48 o 3 12 1 56.73 57.01 71.67 o 4 12 1 12.47 1.61 66.38 o 5 12 1 402.16 430.76 88.27 o 0 13 1 107.05 116.51 67.92 o -12 0 2 631.35 696.22 96.83 o -10 0 2 1644.72 1635.90 99.37 o -8 0 2 6.85 -30.25 30.25 o -6 0 2 6296.52 3198.19 110.82 o -4 0 2 20043.25 20875.57 474.32 o -2 0 2 830.52 896.98 36.40 o 2 0 2 10759.73 11053.06 246.43 o 4 0 2 10190.37 11591.12 192.51 o 6 0 2 290.37 228.60 39.48 o 8 0 2 813.47 681.03 63.04 o 10 0 2 252.69 281.46 68.86 o 12 0 2 116.87 103.19 71.47 o -12 1 2 17.17 56.90 46.84 o -11 1 2 386.59 394.53 54.88 o -10 1 2 13.72 -7.95 37.21 o -9 1 2 8.35 -14.71 31.11 o -8 1 2 3788.10 3857.87 101.38 o -7 1 2 1474.55 1448.90 56.66 o -6 1 2 1033.18 928.59 42.80 o -5 1 2 1217.76 1113.07 41.47 o -4 1 2 1111.43 1007.60 28.76 o -3 1 2 31.96 20.39 9.44 o -2 1 2 14653.94 16654.42 258.22 o -1 1 2 10445.80 12354.19 190.92 o 0 1 2 1514.15 1393.40 24.18 o 2 1 2 686.19 766.04 19.48 o 3 1 2 2217.10 2195.39 42.12 o 4 1 2 1320.68 1380.82 26.93 o 5 1 2 3424.07 3503.18 63.87 o 6 1 2 23.72 4.64 17.12 o 7 1 2 3.38 14.29 24.65 o 8 1 2 62.69 37.01 29.59 o 9 1 2 469.72 452.06 46.47 o 10 1 2 38.57 15.31 36.76 o 11 1 2 287.15 311.97 52.10 o 12 1 2 37.78 85.58 65.01 o -12 2 2 26.41 40.24 53.86 o -11 2 2 69.66 62.77 66.92 o 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