#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215225.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_2215225_Fobs loop_ _publ_author_name 'Zhang, Rui-Hong' 'Yang, Guang-Ming' _publ_section_title ; [4',4''-Dichloro-7,12-diphenyl-5,6:13,14-dibenzo-1,4,8,11-tetraazacyclopentadeca-5,7,11,13-tetraene-2,3-dione(2--)]nickel(II) ; _journal_coeditor_code NC2051 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2335 _journal_volume 63 _journal_year 2007 _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 106.582 _cell_angle_gamma 90.000 _cell_length_a 11.7341 _cell_length_b 14.9000 _cell_length_c 16.2350 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7993 _[local]_cod_data_source_file nc2051Isup2.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 277.69 _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 5013.00 5034.18 70.13 o 4 0 0 1740.39 1669.57 25.94 o 6 0 0 9942.46 10271.00 120.59 o 8 0 0 487.14 473.93 19.95 o 10 0 0 129.86 136.18 32.14 o 12 0 0 269.46 246.67 48.13 o 14 0 0 91.36 82.49 48.76 o 1 1 0 10028.57 10492.74 136.93 o 2 1 0 8136.40 8318.65 90.97 o 3 1 0 11444.40 11671.66 110.69 o 4 1 0 2337.35 2403.18 25.78 o 5 1 0 746.91 731.52 12.24 o 6 1 0 1667.96 1549.86 20.28 o 7 1 0 513.87 506.41 12.85 o 8 1 0 4388.03 4363.16 49.86 o 9 1 0 686.54 705.23 23.27 o 10 1 0 29.89 12.08 19.37 o 11 1 0 10.29 -9.65 19.41 o 12 1 0 93.38 137.03 30.03 o 13 1 0 155.56 95.09 29.57 o 14 1 0 164.35 208.43 38.51 o 0 2 0 12172.87 12254.08 223.68 o 1 2 0 663.47 744.51 26.85 o 2 2 0 965.58 991.86 16.56 o 3 2 0 9058.56 9113.40 88.55 o 4 2 0 723.59 712.70 12.57 o 5 2 0 1441.81 1554.43 19.57 o 6 2 0 595.16 529.02 11.86 o 7 2 0 4134.28 4092.00 41.48 o 8 2 0 1765.77 1772.97 27.77 o 9 2 0 201.70 193.65 22.55 o 10 2 0 183.30 193.73 24.29 o 11 2 0 673.85 695.03 38.58 o 12 2 0 79.92 102.81 27.74 o 13 2 0 40.84 32.45 26.13 o 1 3 0 4711.56 4215.20 69.86 o 2 3 0 7126.56 7658.34 75.62 o 3 3 0 129.83 96.92 7.20 o 4 3 0 1469.68 1500.30 22.47 o 5 3 0 32.26 88.24 8.03 o 6 3 0 1683.31 1568.16 23.35 o 7 3 0 172.19 180.68 10.09 o 8 3 0 193.87 179.88 11.63 o 9 3 0 3716.17 3766.53 112.00 o 10 3 0 615.12 553.75 26.01 o 11 3 0 60.88 81.12 24.78 o 12 3 0 523.44 557.27 59.78 o 13 3 0 438.98 493.69 42.04 o 0 4 0 6999.23 6648.10 95.80 o 1 4 0 2721.53 2888.35 30.29 o 2 4 0 1111.73 1010.11 17.03 o 3 4 0 554.36 609.91 13.67 o 4 4 0 1879.31 1814.29 26.54 o 5 4 0 6610.30 7080.20 75.96 o 6 4 0 506.39 464.65 14.91 o 7 4 0 2951.17 2944.63 37.08 o 8 4 0 3.13 -7.53 7.53 o 9 4 0 767.43 792.40 28.62 o 10 4 0 60.96 55.62 14.79 o 11 4 0 243.99 314.95 64.43 o 12 4 0 103.67 69.73 25.45 o 13 4 0 6.79 20.53 37.07 o 1 5 0 1784.91 1817.19 25.35 o 2 5 0 170.04 150.49 13.36 o 3 5 0 816.85 914.28 17.82 o 4 5 0 1697.43 1814.19 27.65 o 5 5 0 6.86 8.27 6.38 o 6 5 0 3764.62 3636.64 42.04 o 7 5 0 12.98 3.63 7.70 o 8 5 0 182.49 187.02 13.98 o 9 5 0 4.15 4.86 17.08 o 10 5 0 18.73 19.57 19.89 o 11 5 0 95.18 81.46 25.69 o 12 5 0 376.38 510.18 65.94 o 13 5 0 4.27 -19.53 28.22 o 0 6 0 1209.92 1258.28 63.88 o 1 6 0 1156.54 1093.80 17.65 o 2 6 0 475.37 453.85 13.94 o 3 6 0 821.12 793.32 17.82 o 4 6 0 4405.93 4193.25 51.26 o 5 6 0 1619.01 1684.66 28.76 o 6 6 0 168.28 175.40 10.56 o 7 6 0 37.33 20.52 8.07 o 8 6 0 752.83 730.52 26.29 o 9 6 0 80.56 80.63 15.65 o 10 6 0 441.61 449.06 24.94 o 11 6 0 111.21 60.25 48.92 o 12 6 0 41.66 80.13 27.03 o 13 6 0 65.45 -1.67 41.28 o 1 7 0 627.92 604.19 23.04 o 2 7 0 4847.78 4858.81 57.34 o 3 7 0 2259.08 2384.18 34.93 o 4 7 0 4539.76 4695.06 57.41 o 5 7 0 2769.83 2880.67 43.18 o 6 7 0 1445.10 1432.15 27.98 o 7 7 0 107.99 120.90 11.41 o 8 7 0 626.85 582.92 24.21 o 9 7 0 133.54 114.72 17.23 o 10 7 0 81.86 67.54 16.58 o 11 7 0 134.05 107.35 26.53 o 12 7 0 347.13 320.97 53.14 o 13 7 0 108.46 4.14 39.14 o 0 8 0 2163.47 2055.37 46.61 o 1 8 0 757.70 727.11 21.86 o 2 8 0 2314.18 2431.82 50.58 o 3 8 0 1000.61 958.71 19.65 o 4 8 0 1531.60 1605.93 29.67 o 5 8 0 1432.22 1449.51 28.85 o 6 8 0 1.59 -9.28 9.28 o 7 8 0 2511.17 2526.74 36.41 o 8 8 0 554.24 538.39 24.48 o 9 8 0 7.64 -0.88 17.08 o 10 8 0 53.62 37.99 22.12 o 11 8 0 408.06 390.25 34.96 o 12 8 0 98.58 86.70 40.73 o 1 9 0 8446.12 8192.78 105.70 o 2 9 0 433.54 390.29 19.59 o 3 9 0 760.80 811.18 21.29 o 4 9 0 32.51 11.18 9.19 o 5 9 0 2896.17 2947.25 52.84 o 6 9 0 188.06 183.67 14.89 o 7 9 0 450.86 451.34 20.15 o 8 9 0 101.94 68.58 20.50 o 9 9 0 24.06 -12.07 19.27 o 10 9 0 4.24 -14.41 20.78 o 11 9 0 339.58 382.80 36.69 o 12 9 0 23.83 43.51 45.66 o 0 10 0 4594.55 4744.96 88.85 o 1 10 0 1274.63 1364.71 33.27 o 2 10 0 426.53 394.94 20.27 o 3 10 0 668.57 670.40 20.84 o 4 10 0 186.07 167.20 14.22 o 5 10 0 14.61 -0.92 11.09 o 6 10 0 35.82 20.50 11.94 o 7 10 0 399.22 441.76 24.28 o 8 10 0 782.13 784.05 39.87 o 9 10 0 15.99 -7.47 21.25 o 10 10 0 269.93 336.16 35.29 o 11 10 0 115.28 59.47 27.70 o 1 11 0 58.79 53.48 13.56 o 2 11 0 1277.38 1213.86 41.34 o 3 11 0 2.51 -11.33 13.58 o 4 11 0 935.15 912.38 25.59 o 5 11 0 25.01 9.05 11.68 o 6 11 0 256.79 276.54 16.51 o 7 11 0 273.47 284.02 22.07 o 8 11 0 1181.68 1241.08 49.04 o 9 11 0 3.60 -14.61 23.02 o 10 11 0 69.03 75.10 30.98 o 11 11 0 1.13 -27.85 27.85 o 0 12 0 1951.79 1893.27 74.93 o 1 12 0 162.46 137.73 18.27 o 2 12 0 70.09 30.68 15.11 o 3 12 0 0.77 -2.85 13.21 o 4 12 0 687.35 710.78 28.88 o 5 12 0 19.97 5.06 12.94 o 6 12 0 76.36 76.59 15.65 o 7 12 0 533.84 519.86 27.71 o 8 12 0 411.46 469.71 35.59 o 9 12 0 123.15 121.11 34.81 o 10 12 0 1.14 -4.02 31.70 o 1 13 0 1324.44 1246.19 45.43 o 2 13 0 189.24 194.70 20.62 o 3 13 0 254.23 294.75 25.26 o 4 13 0 723.90 669.28 29.46 o 5 13 0 35.13 35.44 17.37 o 6 13 0 16.44 -19.52 19.52 o 7 13 0 10.26 -25.38 25.38 o 8 13 0 117.35 113.87 26.96 o 9 13 0 138.03 110.31 41.09 o 10 13 0 170.23 140.52 78.95 o 0 14 0 14.26 13.60 26.97 o 1 14 0 626.15 577.40 68.53 o 2 14 0 65.07 56.32 18.67 o 3 14 0 1503.16 1507.19 42.54 o 4 14 0 1.99 -10.61 16.48 o 5 14 0 231.11 233.17 24.28 o 6 14 0 141.87 184.07 42.16 o 7 14 0 146.21 134.11 41.52 o 8 14 0 9.76 -0.95 32.14 o 9 14 0 23.10 -32.45 35.40 o 1 15 0 71.19 13.68 22.43 o 2 15 0 533.00 473.91 35.01 o 3 15 0 127.54 106.32 19.88 o 4 15 0 93.63 41.75 20.16 o 5 15 0 28.97 -2.66 23.13 o 6 15 0 99.82 93.18 28.65 o 7 15 0 1.43 -23.55 35.48 o 8 15 0 36.13 78.59 40.89 o 0 16 0 426.80 480.77 55.92 o 1 16 0 185.87 191.50 30.18 o 2 16 0 86.49 85.70 28.11 o 3 16 0 17.41 -6.40 24.82 o 4 16 0 128.06 124.12 30.88 o 5 16 0 5.69 -18.99 25.16 o 6 16 0 348.06 273.29 35.91 o 7 16 0 145.90 193.14 45.66 o 1 17 0 1.46 -21.33 26.89 o 2 17 0 3.68 -32.26 32.26 o 3 17 0 39.05 48.12 30.62 o 4 17 0 23.29 -28.07 54.37 o 5 17 0 33.96 -3.82 40.73 o 0 18 0 103.18 80.26 42.95 o 1 18 0 20.21 -29.53 29.53 o 2 18 0 0.48 34.50 32.92 o 3 18 0 111.45 244.11 37.62 o -13 0 1 153.98 230.28 51.94 o -11 0 1 782.62 788.30 57.67 o -9 0 1 970.08 969.42 52.02 o -7 0 1 1093.91 1065.11 24.70 o -5 0 1 5578.71 5487.91 68.30 o -3 0 1 22079.43 22719.32 726.65 o 1 0 1 2463.26 2535.60 52.66 o 3 0 1 571.68 669.00 18.17 o 5 0 1 4381.24 4465.05 58.00 o 7 0 1 3449.60 3260.60 49.33 o 9 0 1 81.92 80.91 40.93 o 11 0 1 351.02 397.49 49.08 o 13 0 1 1052.79 1148.00 75.89 o -14 1 1 6.29 -2.51 32.02 o -13 1 1 181.45 177.63 33.54 o -12 1 1 10.47 18.72 21.53 o -11 1 1 32.73 21.98 20.08 o -10 1 1 44.35 26.62 17.46 o -9 1 1 106.48 93.23 14.12 o -8 1 1 244.94 213.11 13.17 o -7 1 1 1291.78 1239.15 20.38 o -6 1 1 7417.62 7687.50 77.96 o -5 1 1 882.83 831.52 13.02 o -4 1 1 2543.96 2653.20 28.02 o -3 1 1 11662.10 12185.75 156.65 o -2 1 1 517.22 560.72 9.60 o -1 1 1 2334.57 2367.81 103.93 o 0 1 1 17529.81 17578.98 226.42 o 1 1 1 9338.71 9232.54 170.94 o 2 1 1 1941.55 2071.15 24.34 o 3 1 1 3977.87 4229.54 45.74 o 4 1 1 5256.68 5318.76 62.91 o 5 1 1 9793.76 9843.10 109.29 o 6 1 1 4675.00 4698.79 73.26 o 7 1 1 295.32 271.02 13.73 o 8 1 1 2523.08 2497.13 57.07 o 9 1 1 1404.37 1396.68 30.73 o 10 1 1 88.53 69.65 16.12 o 11 1 1 1281.92 1366.27 79.15 o 12 1 1 18.28 -8.49 23.58 o 13 1 1 150.11 127.33 32.06 o -14 2 1 56.61 72.86 35.12 o -13 2 1 92.81 93.71 27.68 o -12 2 1 1318.69 1304.15 51.56 o -11 2 1 240.26 230.46 28.51 o -10 2 1 24.11 20.26 16.78 o -9 2 1 127.64 115.58 12.52 o -8 2 1 2266.44 2243.68 31.16 o -7 2 1 86.67 63.44 7.61 o -6 2 1 64.69 27.76 5.23 o -5 2 1 2952.98 2918.63 32.03 o -4 2 1 22.55 15.58 4.28 o -3 2 1 2848.88 2854.57 67.09 o -2 2 1 17.62 23.49 4.97 o -1 2 1 5593.08 5413.67 73.70 o 0 2 1 17380.72 17821.80 227.77 o 1 2 1 211.17 238.66 8.91 o 2 2 1 4757.51 4910.62 58.66 o 3 2 1 6403.28 6225.06 78.72 o 4 2 1 10311.52 11014.26 108.55 o 5 2 1 756.77 872.01 16.89 o 6 2 1 3029.78 2907.50 31.14 o 7 2 1 1.11 -3.20 5.88 o 8 2 1 76.82 79.52 16.40 o 9 2 1 1.16 -7.42 10.83 o 10 2 1 146.34 127.99 17.93 o 11 2 1 3.92 -5.27 21.17 o 12 2 1 564.73 552.21 38.92 o 13 2 1 53.82 17.26 27.80 o -14 3 1 131.25 109.50 32.90 o -13 3 1 79.66 63.88 45.82 o -12 3 1 7.28 5.09 21.66 o -11 3 1 388.91 352.12 30.49 o -10 3 1 528.26 569.36 33.87 o -9 3 1 1280.48 1166.48 27.42 o -8 3 1 18.02 18.84 7.05 o -7 3 1 9.70 13.80 5.91 o -6 3 1 4074.21 3910.57 42.30 o -5 3 1 7281.55 7787.03 107.37 o -4 3 1 2197.14 2181.35 28.39 o -3 3 1 590.85 565.58 15.52 o -2 3 1 3175.85 3269.49 48.88 o -1 3 1 1414.86 1575.06 23.19 o 0 3 1 13088.24 14030.14 187.06 o 1 3 1 12420.55 12920.53 109.67 o 2 3 1 18.77 14.83 4.27 o 3 3 1 614.61 633.27 11.70 o 4 3 1 14973.35 15555.00 133.59 o 5 3 1 1151.99 1217.96 19.11 o 6 3 1 32.78 21.64 6.34 o 7 3 1 103.32 88.15 8.32 o 8 3 1 4219.23 4102.12 79.75 o 9 3 1 26.47 15.41 11.26 o 10 3 1 34.74 13.15 14.84 o 11 3 1 127.12 77.55 37.82 o 12 3 1 129.32 153.20 29.16 o 13 3 1 183.26 141.13 32.73 o -13 4 1 12.08 27.54 27.38 o -12 4 1 174.02 178.24 28.69 o -11 4 1 187.07 145.03 25.66 o -10 4 1 619.28 636.85 26.25 o -9 4 1 5975.83 5964.04 74.92 o -8 4 1 2482.55 2463.04 34.91 o -7 4 1 789.28 821.85 16.15 o -6 4 1 175.02 141.73 17.86 o -5 4 1 1903.90 2160.70 30.50 o -4 4 1 1736.21 1702.28 24.96 o -3 4 1 9579.75 9843.00 154.00 o -2 4 1 14283.67 15431.46 163.32 o -1 4 1 32951.38 34407.57 786.61 o 0 4 1 4.52 -0.11 6.42 o 1 4 1 5217.84 5595.84 52.54 o 2 4 1 2174.80 2244.25 29.11 o 3 4 1 69.48 63.24 6.50 o 4 4 1 114.23 148.15 8.63 o 5 4 1 1164.18 1251.83 19.99 o 6 4 1 1958.60 1958.03 27.43 o 7 4 1 2101.62 2074.15 34.55 o 8 4 1 193.50 166.27 13.49 o 9 4 1 818.83 807.97 29.06 o 10 4 1 12.32 -2.73 14.16 o 11 4 1 210.91 210.78 28.43 o 12 4 1 32.44 25.14 25.32 o 13 4 1 109.56 123.40 31.50 o -13 5 1 302.56 262.01 33.85 o -12 5 1 28.50 41.75 24.28 o -11 5 1 23.44 21.89 20.94 o -10 5 1 492.04 485.05 24.31 o -9 5 1 2149.72 2126.50 39.18 o -8 5 1 553.66 513.38 16.86 o -7 5 1 2378.48 2406.75 36.57 o -6 5 1 206.16 228.30 13.23 o -5 5 1 72.20 85.01 13.36 o -4 5 1 1438.63 1508.82 24.38 o -3 5 1 6318.86 6330.75 88.52 o -2 5 1 699.13 719.30 14.75 o -1 5 1 2177.06 2242.37 35.71 o 0 5 1 340.64 293.84 10.64 o 1 5 1 3108.18 3014.41 36.94 o 2 5 1 41.57 52.98 6.02 o 3 5 1 441.99 472.24 13.42 o 4 5 1 557.57 594.77 19.69 o 5 5 1 28.14 29.00 7.05 o 6 5 1 173.44 135.36 10.74 o 7 5 1 1873.84 1800.82 32.13 o 8 5 1 226.79 216.95 24.21 o 9 5 1 708.16 688.69 27.41 o 10 5 1 128.91 111.16 18.43 o 11 5 1 93.59 25.78 20.40 o 12 5 1 151.24 184.22 93.15 o 13 5 1 144.36 182.17 43.15 o -13 6 1 2.62 -17.11 27.53 o -12 6 1 63.43 31.35 24.33 o -11 6 1 1.80 -11.14 19.71 o -10 6 1 73.85 50.44 19.18 o -9 6 1 2287.34 2265.40 53.61 o -8 6 1 34.39 8.46 10.39 o -7 6 1 4634.00 4674.44 58.88 o -6 6 1 139.86 127.79 10.92 o -5 6 1 4004.79 4036.24 50.56 o -4 6 1 999.66 1058.00 21.14 o -3 6 1 16.94 13.71 5.49 o -2 6 1 576.95 535.55 13.45 o -1 6 1 13121.33 13441.37 130.70 o 0 6 1 1708.40 1845.54 27.83 o 1 6 1 1897.21 1974.45 29.26 o 2 6 1 90.63 64.11 7.12 o 3 6 1 1149.74 1296.29 23.25 o 4 6 1 262.28 332.60 13.65 o 5 6 1 5466.81 5398.05 56.58 o 6 6 1 8.12 1.90 6.87 o 7 6 1 206.22 214.51 14.24 o 8 6 1 75.47 48.08 15.96 o 9 6 1 1105.89 1046.73 32.24 o 10 6 1 23.80 13.38 15.71 o 11 6 1 0.13 16.59 18.30 o 12 6 1 14.22 27.52 38.42 o 13 6 1 20.08 37.94 43.11 o -13 7 1 20.68 83.28 49.88 o -12 7 1 5.63 -23.76 26.89 o -11 7 1 460.09 478.31 47.81 o -10 7 1 63.67 62.56 17.23 o -9 7 1 282.64 302.15 20.96 o -8 7 1 376.08 368.53 18.68 o -7 7 1 741.99 744.15 21.35 o -6 7 1 3361.08 3376.70 47.01 o -5 7 1 336.02 319.71 14.76 o -4 7 1 538.87 533.30 16.49 o -3 7 1 109.21 109.07 10.67 o -2 7 1 3.44 -3.17 6.04 o -1 7 1 106.22 120.95 10.91 o 0 7 1 592.76 556.74 18.20 o 1 7 1 2186.20 2182.52 29.41 o 2 7 1 453.27 493.35 15.08 o 3 7 1 456.46 442.76 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