#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:46:42 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180803 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013415.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_2013415_Fobs loop_ _publ_author_name 'Bentefrit, F.' 'Lemoine, P.' 'Nguyen-Huy, D.' 'Morgant, G.' 'Viossat, B.' _publ_section_title ; Bis[1-(p-chlorophenyl)-5-isopropylbiguanide-\k^2^N^2^,N^4^]nickel(II) dichloride dimethylformamide solvate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m331 _journal_page_last m333 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.420 _cell_angle_gamma 90.000 _cell_length_a 10.8240 _cell_length_b 24.1220 _cell_length_c 13.1800 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8418 _cod_data_source_file dn1020Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P 1 21/a 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.87 _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' '-x, -y, -z' 'x-1/2, -y-1/2, z' 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 11779.38 10954.85 114.15 o 4 0 0 1495.20 1279.70 20.66 o 6 0 0 2726.98 2202.57 29.54 o 8 0 0 3546.44 3384.74 43.82 o 10 0 0 751.86 809.93 62.32 o 12 0 0 216.80 204.36 71.26 o 1 1 0 9.31 13.13 26.86 o 2 1 0 3304.69 2926.96 18.69 o 3 1 0 184.06 239.19 22.58 o 4 1 0 160.57 163.91 72.03 o 5 1 0 185.03 124.51 23.96 o 6 1 0 99.45 91.87 67.95 o 7 1 0 302.94 321.12 23.28 o 8 1 0 1.15 -71.35 93.90 o 9 1 0 2234.11 2342.48 55.31 o 10 1 0 316.91 339.17 89.25 o 11 1 0 203.33 211.71 109.73 o 12 1 0 8.78 38.08 116.97 o 1 2 0 6193.11 5534.36 25.84 o 2 2 0 259.05 216.76 18.77 o 3 2 0 26.76 14.29 59.59 o 4 2 0 7.65 -56.64 56.64 o 5 2 0 57.45 -47.36 63.85 o 6 2 0 62.45 -47.22 71.37 o 7 2 0 5.00 48.97 79.96 o 8 2 0 18.21 36.73 44.99 o 9 2 0 19.28 105.72 105.22 o 10 2 0 84.85 7.72 153.83 o 11 2 0 284.99 91.44 122.76 o 12 2 0 109.79 41.24 120.60 o 1 3 0 93.71 90.90 10.42 o 2 3 0 2097.66 2016.64 19.24 o 3 3 0 13453.90 12995.42 61.49 o 4 3 0 678.01 615.43 26.44 o 5 3 0 3718.30 3280.17 31.14 o 6 3 0 1310.38 1231.91 26.07 o 7 3 0 20.15 24.27 100.24 o 8 3 0 19.82 -23.99 81.41 o 9 3 0 156.34 -4.54 108.57 o 10 3 0 479.35 483.06 40.13 o 11 3 0 787.99 825.59 37.53 o 12 3 0 205.16 20.36 134.03 o 0 4 0 13386.28 14521.22 93.72 o 1 4 0 657.47 787.03 13.86 o 2 4 0 61613.25 65737.59 355.96 o 3 4 0 25.18 -17.40 57.54 o 4 4 0 6471.57 5762.95 35.51 o 5 4 0 79.70 70.47 17.38 o 6 4 0 10790.83 10144.40 58.78 o 7 4 0 45.74 65.62 84.18 o 8 4 0 2113.30 1950.50 54.59 o 9 4 0 16.00 21.83 45.81 o 10 4 0 46.11 80.22 39.51 o 11 4 0 29.18 40.64 118.51 o 12 4 0 48.00 49.55 126.88 o 1 5 0 32145.62 39737.73 309.87 o 2 5 0 1247.80 1405.92 32.35 o 3 5 0 6683.32 7092.70 37.90 o 4 5 0 150.49 157.00 16.76 o 5 5 0 5789.94 5246.22 44.87 o 6 5 0 0.92 20.32 26.09 o 7 5 0 1117.92 1121.69 35.88 o 8 5 0 1023.86 926.74 33.77 o 9 5 0 87.14 117.07 107.09 o 10 5 0 28.55 36.31 41.07 o 11 5 0 318.96 381.26 234.75 o 12 5 0 2.14 42.32 124.54 o 0 6 0 29771.82 35692.63 244.19 o 1 6 0 13501.52 15394.66 97.97 o 2 6 0 14313.75 15620.28 191.86 o 3 6 0 436.52 449.81 34.61 o 4 6 0 1.70 -33.44 92.45 o 5 6 0 604.70 561.82 44.93 o 6 6 0 125.71 184.39 122.65 o 7 6 0 977.67 890.13 47.25 o 8 6 0 919.18 988.74 59.45 o 9 6 0 216.56 257.41 89.20 o 10 6 0 1039.94 1070.89 115.42 o 11 6 0 42.14 59.41 70.32 o 12 6 0 8.94 100.96 122.49 o 1 7 0 6641.47 7949.64 91.02 o 2 7 0 29312.37 32953.18 154.55 o 3 7 0 6160.67 6389.95 52.55 o 4 7 0 1139.29 1154.28 29.70 o 5 7 0 5289.97 5412.97 42.35 o 6 7 0 767.97 677.47 39.47 o 7 7 0 133.26 78.38 95.01 o 8 7 0 140.21 150.58 47.52 o 9 7 0 1216.88 1309.41 69.38 o 10 7 0 43.70 28.16 40.69 o 11 7 0 218.08 301.70 38.91 o 12 7 0 0.45 -39.76 246.73 o 0 8 0 74382.66 89659.60 471.16 o 1 8 0 10676.70 13101.08 93.50 o 2 8 0 8076.30 8936.86 43.24 o 3 8 0 42.17 78.61 47.63 o 4 8 0 105.90 18.61 67.62 o 5 8 0 341.53 304.62 26.38 o 6 8 0 8608.01 8099.62 56.26 o 7 8 0 2657.78 2715.95 40.54 o 8 8 0 1011.75 924.94 60.27 o 9 8 0 318.16 271.42 88.15 o 10 8 0 0.13 -69.68 108.38 o 11 8 0 266.50 286.10 36.25 o 12 8 0 74.02 -34.13 127.62 o 1 9 0 28.58 29.75 60.37 o 2 9 0 105.74 125.98 16.94 o 3 9 0 14561.65 15865.85 88.26 o 4 9 0 4610.71 4821.33 39.65 o 5 9 0 895.19 1023.07 27.05 o 6 9 0 235.96 256.04 66.24 o 7 9 0 224.05 271.87 51.77 o 8 9 0 135.41 219.11 61.27 o 9 9 0 267.79 215.75 75.45 o 10 9 0 30.93 -104.47 114.75 o 11 9 0 50.15 -33.81 124.42 o 12 9 0 20.31 172.50 121.30 o 0 10 0 953.34 1052.71 30.14 o 2 10 0 2308.38 2774.10 30.69 o 3 10 0 1776.28 2000.39 28.14 o 4 10 0 1487.23 1715.78 64.91 o 5 10 0 1251.11 1106.28 46.25 o 6 10 0 9.06 -76.79 94.72 o 7 10 0 1022.94 925.40 33.63 o 8 10 0 4.82 71.97 109.58 o 9 10 0 3.96 -4.97 152.18 o 10 10 0 31.57 -43.23 43.23 o 11 10 0 0.67 -46.88 46.88 o 1 11 0 154.62 -34.16 68.97 o 2 11 0 4548.25 5578.41 64.86 o 3 11 0 20411.61 22584.38 204.06 o 4 11 0 13.79 59.75 76.46 o 5 11 0 1366.56 1175.19 30.83 o 6 11 0 1434.74 1410.14 34.77 o 7 11 0 20.71 123.56 106.90 o 8 11 0 1030.47 990.81 52.88 o 9 11 0 92.51 63.21 61.49 o 10 11 0 322.05 256.89 125.52 o 11 11 0 32.36 -21.46 119.78 o 0 12 0 61.09 108.52 26.05 o 1 12 0 1231.54 1390.90 30.41 o 2 12 0 947.88 1000.04 24.59 o 3 12 0 21.50 91.37 66.75 o 4 12 0 873.57 857.08 26.77 o 5 12 0 339.49 323.35 26.73 o 6 12 0 3895.01 3619.91 110.95 o 7 12 0 156.29 188.25 31.83 o 8 12 0 825.74 818.24 35.53 o 9 12 0 285.27 168.93 121.26 o 10 12 0 0.24 -38.12 115.67 o 11 12 0 3.21 -67.63 144.23 o 1 13 0 516.55 595.88 43.00 o 2 13 0 22.55 57.48 92.73 o 3 13 0 643.85 653.92 29.47 o 4 13 0 199.35 169.01 34.60 o 5 13 0 942.42 927.11 33.89 o 6 13 0 260.23 350.95 124.52 o 7 13 0 9.78 14.55 110.57 o 8 13 0 464.24 428.06 139.04 o 9 13 0 84.17 -90.85 119.29 o 10 13 0 226.52 242.38 36.22 o 11 13 0 21.42 29.72 49.53 o 0 14 0 644.19 729.81 34.22 o 1 14 0 3496.44 3454.24 36.88 o 2 14 0 263.40 315.00 22.25 o 3 14 0 3351.75 3366.63 59.61 o 4 14 0 2144.73 2382.29 37.42 o 5 14 0 540.16 499.23 30.29 o 6 14 0 36.91 -113.48 113.48 o 7 14 0 1112.34 1135.53 63.70 o 8 14 0 627.91 614.79 35.11 o 9 14 0 638.42 692.62 36.76 o 10 14 0 40.12 169.03 45.94 o 11 14 0 1.65 -72.14 126.91 o 1 15 0 6918.28 7538.43 84.12 o 2 15 0 3.55 53.09 77.71 o 3 15 0 5840.96 6019.44 51.40 o 4 15 0 3507.73 3528.25 83.24 o 5 15 0 3740.27 3682.44 63.59 o 6 15 0 884.90 892.30 35.05 o 7 15 0 0.05 -41.79 111.58 o 8 15 0 8.06 -38.59 107.59 o 9 15 0 378.71 354.65 60.66 o 10 15 0 86.78 -21.97 135.51 o 0 16 0 7787.38 8810.14 86.00 o 1 16 0 269.60 389.28 30.14 o 2 16 0 2578.60 2758.03 39.07 o 3 16 0 31.91 5.17 95.49 o 4 16 0 168.74 193.55 54.48 o 5 16 0 6.17 -4.93 102.88 o 6 16 0 208.26 254.45 130.71 o 7 16 0 476.69 445.63 48.41 o 8 16 0 25.07 -8.16 151.46 o 9 16 0 194.60 288.86 47.22 o 10 16 0 130.39 -146.33 146.33 o 1 17 0 139.28 83.84 98.12 o 2 17 0 3010.64 3440.53 46.97 o 3 17 0 1865.94 1969.67 62.76 o 4 17 0 228.55 230.89 185.29 o 5 17 0 32.62 19.91 111.03 o 6 17 0 279.53 148.63 115.56 o 7 17 0 1081.50 1063.62 85.44 o 8 17 0 81.96 -177.05 213.67 o 9 17 0 569.56 615.32 39.58 o 10 17 0 23.90 84.21 131.53 o 0 18 0 0.02 66.68 155.88 o 1 18 0 2430.92 2588.01 127.06 o 2 18 0 137.11 198.39 50.12 o 3 18 0 144.15 30.18 105.90 o 4 18 0 30.47 27.36 39.90 o 5 18 0 112.34 129.20 41.89 o 6 18 0 586.55 628.23 32.70 o 7 18 0 661.40 659.95 82.19 o 8 18 0 21.11 -98.74 117.71 o 9 18 0 260.83 198.12 65.85 o 1 19 0 521.11 534.33 146.27 o 2 19 0 781.77 824.78 33.41 o 3 19 0 1705.13 1790.42 39.81 o 4 19 0 910.28 906.15 35.04 o 5 19 0 49.38 -107.66 124.58 o 6 19 0 509.28 633.89 33.68 o 7 19 0 0.86 -69.55 156.70 o 8 19 0 0.22 11.44 69.33 o 9 19 0 61.64 224.30 132.09 o 0 20 0 4200.28 4295.06 73.63 o 1 20 0 1.43 -102.10 102.10 o 2 20 0 344.83 140.86 112.82 o 3 20 0 683.97 748.80 71.31 o 4 20 0 147.42 106.96 100.32 o 5 20 0 190.84 178.85 117.29 o 6 20 0 742.62 782.79 40.35 o 7 20 0 0.03 13.39 119.40 o 8 20 0 314.81 341.34 36.64 o 9 20 0 1.50 -26.66 169.78 o 1 21 0 60.78 -228.57 228.57 o 2 21 0 2177.48 2077.79 64.91 o 3 21 0 59.65 -98.56 103.87 o 4 21 0 913.77 866.98 35.24 o 5 21 0 9.42 -6.86 29.82 o 6 21 0 42.03 11.68 114.05 o 7 21 0 169.17 194.87 126.66 o 8 21 0 2.33 117.13 121.23 o 0 22 0 8.84 75.62 115.80 o 1 22 0 1236.41 1254.92 71.70 o 2 22 0 158.12 106.30 111.29 o 3 22 0 414.61 401.39 31.84 o 4 22 0 140.68 95.93 107.01 o 5 22 0 78.15 74.36 42.91 o 6 22 0 9.53 15.08 121.14 o 7 22 0 892.27 915.08 102.67 o 8 22 0 31.65 -3.33 130.32 o 1 23 0 51.88 22.68 102.83 o 2 23 0 393.72 375.76 32.14 o 3 23 0 70.71 129.23 106.48 o 4 23 0 1953.12 1875.95 44.73 o 5 23 0 216.00 100.29 126.41 o 6 23 0 782.42 761.26 104.16 o 7 23 0 22.74 52.20 119.55 o 0 24 0 1024.73 1065.85 51.33 o 1 24 0 235.48 -70.08 289.12 o 2 24 0 362.95 445.21 167.36 o 3 24 0 192.14 18.19 124.50 o 4 24 0 196.96 92.24 141.69 o 5 24 0 4.59 84.76 109.44 o 6 24 0 485.16 482.50 39.22 o 1 25 0 1367.63 1160.71 296.02 o 2 25 0 225.16 165.77 122.87 o 3 25 0 1542.58 1456.67 44.73 o 4 25 0 1090.34 1011.06 71.70 o 5 25 0 174.11 22.88 130.52 o 6 25 0 388.88 323.56 96.43 o 0 26 0 161.99 -54.64 158.41 o 1 26 0 994.08 923.16 40.55 o 2 26 0 288.83 273.54 99.13 o 3 26 0 100.68 -205.50 205.50 o 4 26 0 75.14 53.30 126.45 o 5 26 0 109.54 60.41 126.25 o 1 27 0 2.06 -125.59 125.59 o 2 27 0 305.77 92.44 137.10 o 3 27 0 61.36 -124.43 179.39 o 4 27 0 74.83 96.82 35.43 o 0 28 0 120.16 60.94 189.10 o 1 28 0 184.76 153.21 35.05 o 2 28 0 66.21 -142.12 142.12 o -12 0 1 1132.47 1348.16 45.09 o -10 0 1 11.04 -25.15 107.74 o -8 0 1 2612.21 2630.27 53.38 o -6 0 1 1253.30 1188.92 24.95 o -4 0 1 4305.90 3544.31 42.67 o -2 0 1 10926.01 11881.62 57.96 o 2 0 1 308.88 465.80 28.59 o 4 0 1 442.27 430.38 17.39 o 6 0 1 72.81 -18.77 72.75 o 8 0 1 801.99 688.18 30.94 o 10 0 1 45.93 36.37 105.14 o 12 0 1 22.87 -94.75 121.21 o -12 1 1 9.43 158.08 121.26 o -11 1 1 320.08 325.63 34.69 o -10 1 1 3.62 -81.92 153.23 o -9 1 1 610.03 613.92 33.54 o -8 1 1 1.26 -94.65 94.65 o -7 1 1 112.87 69.48 31.52 o -6 1 1 646.46 653.41 25.45 o -5 1 1 3714.75 3282.25 30.79 o -4 1 1 8109.95 7295.99 39.18 o -3 1 1 42036.66 38929.16 188.31 o -2 1 1 3576.66 3238.11 48.02 o -1 1 1 30184.69 28042.60 249.76 o 1 1 1 7347.45 7070.42 39.63 o 2 1 1 3094.17 2918.86 29.25 o 3 1 1 9728.11 8655.82 82.08 o 4 1 1 13.30 -2.09 55.14 o 5 1 1 7411.86 6462.91 40.86 o 6 1 1 119.90 136.43 24.51 o 7 1 1 377.51 301.31 24.56 o 8 1 1 585.50 599.21 30.53 o 9 1 1 72.39 -85.97 251.75 o 10 1 1 1391.40 1558.35 88.26 o 11 1 1 846.81 845.52 78.43 o 12 1 1 22.09 -47.89 122.58 o -12 2 1 131.44 166.09 34.88 o -11 2 1 48.74 -132.82 301.37 o -10 2 1 0.62 -71.86 100.97 o -9 2 1 102.29 35.89 110.79 o -8 2 1 101.47 77.29 96.65 o -7 2 1 32.91 -59.21 153.50 o -6 2 1 374.16 328.46 20.99 o -5 2 1 78.58 -94.28 94.28 o -4 2 1 618.39 555.88 18.52 o -3 2 1 304.79 322.72 17.55 o -2 2 1 458.29 461.32 28.76 o -1 2 1 10581.64 11160.65 410.05 o 0 2 1 131.14 163.49 12.47 o 1 2 1 1461.17 1519.63 51.61 o 2 2 1 89.26 70.27 62.54 o 4 2 1 81.89 62.25 22.14 o 5 2 1 497.23 456.33 20.75 o 6 2 1 136.11 117.45 28.87 o 7 2 1 1983.17 1968.27 56.47 o 8 2 1 83.69 28.78 99.36 o 9 2 1 1152.30 1263.05 37.05 o 10 2 1 326.86 334.50 88.54 o 11 2 1 12.06 -112.18 120.22 o 12 2 1 71.13 128.29 47.36 o -12 3 1 63.42 -40.38 247.28 o -11 3 1 783.83 765.54 38.05 o -10 3 1 41.47 34.24 109.90 o -9 3 1 1139.65 1188.74 36.56 o -8 3 1 13.93 16.68 100.87 o -7 3 1 1750.94 1583.46 31.83 o -6 3 1 752.18 711.70 27.32 o -5 3 1 1631.23 1449.09 35.93 o -4 3 1 90.83 121.88 16.12 o -3 3 1 34396.54 33087.91 148.01 o -2 3 1 14456.09 14169.90 64.48 o -1 3 1 13068.61 14651.79 66.48 o 0 3 1 201.56 209.96 21.69 o 1 3 1 87.57 133.49 11.29 o 2 3 1 930.85 1035.93 17.60 o 3 3 1 1243.08 1150.62 21.20 o 4 3 1 2655.91 2459.62 25.27 o 5 3 1 1607.60 1546.73 24.49 o 6 3 1 1672.95 1664.41 31.35 o 7 3 1 309.34 349.60 24.74 o 8 3 1 774.76 737.83 31.71 o 9 3 1 11.47 -63.28 108.40 o 10 3 1 833.15 901.16 36.32 o 11 3 1 1.14 17.59 41.25 o 12 3 1 232.36 317.94 36.27 o -12 4 1 97.15 171.02 125.38 o -11 4 1 117.18 160.26 122.98 o -10 4 1 45.97 35.73 107.12 o -9 4 1 9.40 60.99 98.05 o -8 4 1 3995.92 3840.88 51.50 o -7 4 1 0.34 77.36 79.65 o -6 4 1 10170.75 9878.87 92.18 o -5 4 1 465.34 445.14 31.90 o -4 4 1 172.83 156.29 111.44 o -3 4 1 337.31 303.51 17.55 o -2 4 1 26.85 86.91 30.08 o -1 4 1 786.21 873.35 15.30 o 0 4 1 27.15 27.92 40.51 o 1 4 1 1691.22 1720.69 26.38 o 3 4 1 1829.04 1729.62 52.00 o 4 4 1 1155.76 1071.27 25.22 o 5 4 1 2204.10 2131.74 27.23 o 6 4 1 1748.11 1724.05 28.44 o 7 4 1 245.98 296.15 24.99 o 8 4 1 2003.20 1896.22 37.26 o 9 4 1 0.27 -111.39 111.39 o 10 4 1 1225.20 1293.12 38.79 o 11 4 1 4.29 -108.03 135.23 o 12 4 1 3.82 133.13 121.17 o -12 5 1 8.59 60.98 113.47 o -11 5 1 308.82 394.76 34.42 o -10 5 1 74.18 4.49 106.54 o -9 5 1 789.31 836.67 35.63 o -8 5 1 17.88 32.10 96.31 o -7 5 1 81.54 70.01 33.98 o -6 5 1 76.17 -79.72 79.72 o -5 5 1 135.67 170.88 27.93 o -4 5 1 2.97 -56.44 56.44 o -3 5 1 550.61 609.70 19.00 o -2 5 1 12787.24 13911.05 224.60 o -1 5 1 3819.26 4283.81 153.94 o 0 5 1 3264.75 3974.92 23.57 o 1 5 1 393.57 470.08 15.57 o 2 5 1 91.83 94.11 25.61 o 3 5 1 5425.73 5736.92 34.73 o 4 5 1 835.43 868.47 37.70 o 5 5 1 239.73 296.62 19.85 o 6 5 1 424.97 434.27 23.05 o 7 5 1 201.48 213.80 72.47 o 8 5 1 544.13 590.05 30.52 o 9 5 1 1260.34 1277.27 37.70 o 10 5 1 228.94 231.80 50.34 o 11 5 1 21.70 87.56 43.59 o 12 5 1 175.65 63.05 125.63 o -12 6 1 53.42 2.77 233.54 o -11 6 1 11.46 -86.78 113.66 o -10 6 1 0.20 -7.58 39.22 o -9 6 1 20.85 122.58 102.67 o -8 6 1 100.59 64.04 38.31 o -7 6 1 1353.04 1450.54 32.70 o -6 6 1 117.04 139.65 22.05 o -5 6 1 1544.15 1672.20 27.04 o -4 6 1 245.89 277.99 18.27 o -3 6 1 648.35 582.92 19.75 o -2 6 1 63825.95 70736.73 1332.89 o -1 6 1 9164.98 10476.10 653.47 o 0 6 1 5335.28 5846.80 31.14 o 1 6 1 577.71 670.22 18.34 o 2 6 1 6967.44 7936.62 38.64 o 3 6 1 142.82 182.27 62.98 o 4 6 1 37.32 32.72 60.26 o 5 6 1 998.51 998.26 24.65 o 6 6 1 617.78 694.95 33.17 o 7 6 1 2978.33 2871.89 42.23 o 8 6 1 0.39 -104.22 104.22 o 9 6 1 465.75 467.30 32.41 o 10 6 1 0.03 -22.53 112.09 o 11 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