#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209929.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_2209929_Fobs loop_ _publ_author_name 'Min, Shi Jing' 'Na, Chen Ju' 'Dong, Liu Lian' _publ_section_title ; Tris(3,3'-diamino-2,2'-bipyridine)nickel(II) dinitrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1810 _journal_page_last m1811 _journal_volume 62 _journal_year 2006 _space_group_IT_number 155 _symmetry_space_group_name_Hall 'R 3 2"' _symmetry_space_group_name_H-M 'R 3 2 :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 14.5374 _cell_length_b 14.5374 _cell_length_c 13.1254 _exptl_crystal_F_000 1152.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file lh2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60605am in R32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 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 1 1 0 29326.90 32054.51 834.63 o -1 2 0 30316.82 33257.94 230.73 o 2 2 0 24112.26 24631.90 709.25 o 0 3 0 2365.91 2328.50 64.04 o 3 3 0 5644.48 5915.75 196.85 o -2 4 0 23878.11 24392.01 1841.65 o 1 4 0 5279.43 5260.21 98.23 o 4 4 0 10121.99 10329.20 240.72 o -1 5 0 4737.24 4959.49 105.31 o 2 5 0 3792.61 3673.88 99.54 o 5 5 0 1576.00 1626.28 153.30 o -3 6 0 4852.31 5177.97 444.16 o 0 6 0 3288.36 3005.56 96.36 o 3 6 0 7236.10 6788.80 248.87 o 6 6 0 5974.97 5248.24 322.64 o -2 7 0 3767.11 3758.81 143.48 o 1 7 0 749.90 696.35 84.59 o 4 7 0 4610.76 4995.85 180.52 o 7 7 0 1665.72 1600.03 257.70 o -4 8 0 9830.43 9561.41 568.77 o -1 8 0 793.56 864.36 80.55 o 2 8 0 3809.57 3632.04 164.40 o 5 8 0 1143.56 1203.12 152.32 o 8 8 0 1118.71 1022.58 226.06 o -3 9 0 7192.07 7248.13 199.95 o 0 9 0 422.49 198.94 80.72 o 3 9 0 1836.65 1935.69 152.41 o 6 9 0 593.29 543.78 126.80 o -5 10 0 1635.32 1717.37 202.65 o -2 10 0 3545.47 3495.04 249.97 o 1 10 0 668.86 771.01 99.73 o 4 10 0 603.09 448.19 114.97 o 7 10 0 344.38 702.21 190.87 o -4 11 0 4548.32 4332.36 175.47 o -1 11 0 633.52 662.62 119.18 o 2 11 0 2543.23 2552.66 186.09 o 5 11 0 567.77 760.25 153.03 o -6 12 0 5627.95 4825.54 270.93 o -3 12 0 1847.12 1684.56 206.52 o 0 12 0 669.74 529.63 106.99 o 3 12 0 1059.26 1366.99 209.29 o -5 13 0 1234.98 1299.46 172.50 o -2 13 0 2470.51 2566.41 208.96 o 1 13 0 891.31 844.18 180.94 o 4 13 0 180.18 163.41 109.18 o -7 14 0 1858.96 1987.75 253.84 o -4 14 0 618.37 561.40 138.01 o -1 14 0 799.93 890.98 143.94 o 2 14 0 688.15 899.07 200.00 o -6 15 0 702.82 675.76 156.03 o -3 15 0 1204.50 1376.61 172.38 o 0 15 0 566.50 677.41 169.90 o -8 16 0 1189.27 1645.62 395.03 o -5 16 0 506.28 678.44 143.44 o -2 16 0 730.52 1142.30 159.78 o -7 17 0 346.26 737.75 283.23 o -4 17 0 158.50 386.89 171.24 o -1 1 1 11476.30 11913.80 94.92 o -3 2 1 3526.17 3534.48 67.44 o 0 2 1 8316.15 8066.70 79.57 o -5 3 1 7671.26 7848.85 181.02 o -2 3 1 3914.99 3892.47 79.73 o 1 3 1 6416.78 6427.83 79.32 o -7 4 1 2790.77 2914.37 87.63 o -4 4 1 2922.07 3036.57 79.54 o -1 4 1 5560.23 5674.93 132.39 o 2 4 1 13321.82 12788.17 332.97 o -9 5 1 4850.14 4366.72 114.64 o -6 5 1 1052.90 1190.30 124.69 o -3 5 1 8771.80 8593.34 238.31 o 0 5 1 15137.85 14964.73 308.41 o 3 5 1 6279.88 6426.63 145.58 o -11 6 1 2754.36 2624.32 161.18 o -8 6 1 4161.43 4148.96 119.14 o -5 6 1 1051.21 1235.19 74.44 o -2 6 1 13150.00 13015.04 200.38 o 1 6 1 7299.40 7158.40 154.24 o 4 6 1 1480.90 1624.66 115.51 o -13 7 1 353.94 293.05 104.16 o -10 7 1 3869.94 3716.30 177.61 o -7 7 1 12.71 48.37 35.77 o -4 7 1 2819.43 2754.06 96.72 o -1 7 1 7322.05 7048.09 120.30 o 2 7 1 4457.07 4388.29 138.58 o 5 7 1 255.45 144.38 88.58 o -15 8 1 793.35 782.40 139.86 o -12 8 1 1045.75 1153.37 155.13 o -9 8 1 1211.08 1401.42 114.65 o -6 8 1 4394.91 4648.68 112.38 o -3 8 1 6776.42 6738.51 199.84 o 0 8 1 493.75 437.33 51.50 o 3 8 1 1478.14 1682.95 139.36 o 6 8 1 654.49 860.42 140.28 o -17 9 1 224.25 308.04 178.21 o -14 9 1 269.99 293.47 111.99 o -11 9 1 1194.06 1271.70 122.32 o -8 9 1 1586.91 1773.34 145.93 o -5 9 1 5236.84 4726.47 213.64 o -2 9 1 4344.78 4405.88 156.72 o 1 9 1 427.03 349.66 88.80 o 4 9 1 474.64 410.85 93.49 o 7 9 1 402.37 284.64 110.82 o -16 10 1 148.99 1.21 96.42 o -13 10 1 1036.54 1076.03 149.68 o -10 10 1 1651.20 1544.88 134.39 o -7 10 1 3972.53 3756.26 168.24 o -4 10 1 1616.79 1717.62 141.54 o -1 10 1 383.60 336.63 89.46 o 2 10 1 170.81 227.10 75.73 o 5 10 1 142.91 150.13 97.57 o -15 11 1 72.06 269.22 134.02 o -12 11 1 514.57 544.19 114.32 o -9 11 1 894.81 822.55 183.73 o -6 11 1 2763.67 2833.20 181.06 o -3 11 1 1329.45 1641.10 187.27 o 0 11 1 74.34 205.23 93.59 o 3 11 1 1358.04 1309.94 180.53 o 6 11 1 200.83 210.11 176.02 o -17 12 1 364.27 874.92 155.70 o -14 12 1 1320.89 1225.15 208.97 o -11 12 1 450.03 455.89 102.07 o -8 12 1 895.83 1060.50 158.72 o -5 12 1 148.78 207.06 77.59 o -2 12 1 105.78 86.57 82.84 o 1 12 1 1128.87 1152.15 156.89 o 4 12 1 482.50 378.35 128.09 o -16 13 1 429.06 354.34 136.19 o -13 13 1 389.01 561.82 121.14 o -10 13 1 1192.11 1527.94 284.14 o -7 13 1 262.98 396.09 98.50 o -4 13 1 534.72 637.03 143.46 o -1 13 1 931.02 973.46 142.33 o 2 13 1 781.14 913.70 170.84 o -15 14 1 1014.50 990.27 183.84 o -12 14 1 1360.24 1554.46 185.69 o -9 14 1 415.12 429.46 131.17 o -6 14 1 770.55 941.66 162.29 o -3 14 1 1116.58 1316.15 175.96 o 0 14 1 201.37 329.96 123.35 o -14 15 1 1039.57 690.70 241.10 o -11 15 1 60.37 358.82 129.66 o -8 15 1 863.41 769.56 325.91 o -5 15 1 69.36 264.86 114.73 o -2 15 1 751.40 859.75 177.19 o -13 16 1 439.47 532.61 158.81 o -10 16 1 92.66 130.84 124.33 o -7 16 1 409.99 422.36 218.59 o -4 16 1 453.13 841.82 141.51 o -12 17 1 323.44 555.83 135.76 o -9 17 1 245.91 275.48 178.75 o -6 17 1 153.65 261.77 116.00 o 0 1 2 32793.84 36015.19 167.85 o -2 2 2 13677.91 13197.07 217.70 o 1 2 2 37796.05 39762.14 476.90 o -4 3 2 1171.51 1218.54 62.90 o -1 3 2 38730.69 40271.59 343.06 o 2 3 2 7295.87 7266.58 114.44 o -6 4 2 5467.88 5333.04 110.96 o -3 4 2 1101.14 1103.92 72.11 o 0 4 2 327.78 398.79 41.73 o 3 4 2 526.29 560.23 46.75 o -8 5 2 11784.35 11983.10 243.29 o -5 5 2 741.63 671.19 65.51 o -2 5 2 7923.58 7752.46 136.67 o 1 5 2 10156.54 10312.38 245.21 o 4 5 2 3276.64 3234.60 134.84 o -10 6 2 4853.93 4769.36 160.96 o -7 6 2 4600.17 4186.74 169.62 o -4 6 2 5432.59 5093.98 110.72 o -1 6 2 9694.89 9439.00 140.40 o 2 6 2 1388.15 1734.94 79.28 o 5 6 2 1785.47 1619.98 124.56 o -12 7 2 1811.34 1821.58 133.69 o -9 7 2 3038.26 3093.21 126.56 o -6 7 2 4392.75 4507.46 155.58 o -3 7 2 499.97 484.25 55.98 o 0 7 2 524.26 471.18 49.54 o 3 7 2 2507.61 2572.99 142.77 o 6 7 2 355.40 242.19 89.31 o -14 8 2 213.35 249.17 101.66 o -11 8 2 5577.66 5194.97 216.34 o -8 8 2 3568.74 3408.11 279.98 o -5 8 2 11832.69 11813.07 207.77 o -2 8 2 1433.58 1895.70 92.96 o 1 8 2 419.46 454.53 71.35 o 4 8 2 2431.93 2248.50 151.78 o 7 8 2 1909.98 1792.50 192.08 o -16 9 2 149.27 198.60 106.25 o -13 9 2 47.61 12.06 80.78 o -10 9 2 4392.97 4177.44 158.67 o -7 9 2 2927.79 2974.99 119.82 o -4 9 2 3197.38 3146.76 142.18 o -1 9 2 650.33 663.16 66.85 o 2 9 2 869.78 668.01 88.27 o 5 9 2 1682.92 1532.19 174.09 o 8 9 2 617.91 887.17 146.54 o -15 10 2 56.58 118.27 99.24 o -12 10 2 550.31 525.30 134.87 o -9 10 2 4150.71 3731.11 296.26 o -6 10 2 4992.82 4891.18 154.09 o -3 10 2 2603.56 2789.68 142.51 o 0 10 2 1188.47 1037.40 109.74 o 3 10 2 902.58 1074.13 151.28 o 6 10 2 641.79 667.14 136.81 o -17 11 2 339.43 536.27 138.13 o -14 11 2 53.14 76.91 170.56 o -11 11 2 29.35 121.43 82.28 o -8 11 2 5264.77 4855.20 254.45 o -5 11 2 1813.72 1631.48 232.75 o -2 11 2 871.13 861.48 114.08 o 1 11 2 543.17 463.39 98.88 o 4 11 2 814.22 889.95 252.56 o -16 12 2 358.22 243.08 162.98 o -13 12 2 1496.08 1218.58 195.41 o -10 12 2 438.31 385.24 132.03 o -7 12 2 1522.59 1579.49 154.50 o -4 12 2 2784.58 2796.27 198.98 o -1 12 2 597.99 578.81 115.82 o 2 12 2 1690.53 1567.50 160.41 o 5 12 2 191.34 275.58 114.69 o -15 13 2 226.62 58.84 184.20 o -12 13 2 1426.49 1634.33 166.98 o -9 13 2 22.54 46.12 86.78 o -6 13 2 402.15 337.80 97.92 o -3 13 2 852.32 714.97 121.02 o 0 13 2 1034.99 1144.27 160.44 o 3 13 2 378.61 442.25 123.27 o -14 14 2 188.52 0.00 130.62 o -11 14 2 53.89 89.48 118.34 o -8 14 2 243.55 349.28 142.14 o -5 14 2 1893.02 1950.76 183.01 o -2 14 2 1618.53 1376.21 165.97 o 1 14 2 865.24 927.77 186.93 o -13 15 2 293.14 200.48 138.65 o -10 15 2 21.76 77.63 109.58 o -7 15 2 1852.89 1644.32 270.18 o -4 15 2 807.57 921.63 138.65 o -1 15 2 744.31 853.49 149.51 o -12 16 2 353.82 331.13 144.92 o -9 16 2 131.89 84.14 160.23 o -6 16 2 712.45 726.70 132.04 o -3 16 2 390.82 342.63 143.09 o -11 17 2 261.74 523.73 153.59 o -8 17 2 643.88 926.21 200.73 o -5 17 2 142.00 368.88 140.63 o 0 0 3 21090.67 20762.40 202.28 o 1 1 3 36177.70 38447.79 435.18 o -1 2 3 38095.32 39710.56 237.69 o 2 2 3 8709.11 9118.92 133.82 o -3 3 3 7023.97 6623.57 133.13 o 0 3 3 44629.58 46360.00 381.03 o 3 3 3 1843.70 1850.19 82.91 o -5 4 3 7991.66 8043.81 179.37 o -2 4 3 9751.22 9792.65 200.08 o 1 4 3 34827.52 35958.86 704.14 o 4 4 3 2008.35 1893.96 71.84 o -7 5 3 1226.80 1339.55 94.55 o -4 5 3 7005.02 7329.64 192.06 o -1 5 3 34709.52 35918.41 436.69 o 2 5 3 3970.27 3908.79 108.34 o 5 5 3 2957.17 3003.52 191.62 o -9 6 3 3516.42 3473.01 137.45 o -6 6 3 3214.55 3348.06 121.01 o -3 6 3 1820.04 1938.23 111.56 o 0 6 3 3446.73 3500.08 123.11 o 3 6 3 3152.46 3206.23 181.90 o 6 6 3 1269.50 1239.06 118.48 o -11 7 3 4137.20 4153.78 230.98 o -8 7 3 76.81 100.11 89.18 o -5 7 3 1063.85 1105.51 77.46 o -2 7 3 3734.87 3763.11 108.71 o 1 7 3 2904.25 2895.05 153.36 o 4 7 3 2752.55 2817.41 161.38 o 7 7 3 1815.80 1566.10 154.72 o -13 8 3 34.47 109.94 79.90 o -10 8 3 2376.00 2435.29 161.85 o -7 8 3 83.73 83.80 59.90 o -4 8 3 1854.34 1996.63 97.75 o -1 8 3 2827.75 2753.15 110.37 o 2 8 3 1489.41 1593.73 119.80 o 5 8 3 1959.51 1851.75 188.20 o 8 8 3 568.89 567.96 180.61 o -15 9 3 1140.01 975.67 149.96 o -12 9 3 1665.65 1559.70 166.23 o -9 9 3 4776.12 4586.16 195.17 o -6 9 3 3230.46 3561.61 193.47 o -3 9 3 2924.11 2851.39 141.52 o 0 9 3 2258.92 2210.00 129.02 o 3 9 3 1773.06 1712.33 134.89 o 6 9 3 997.01 908.24 146.72 o -17 10 3 298.78 446.36 127.17 o -14 10 3 83.76 109.40 89.51 o -11 10 3 2963.38 2879.70 210.72 o -8 10 3 2266.87 2151.67 212.57 o -5 10 3 2834.51 2893.56 186.86 o -2 10 3 1465.06 1400.41 110.76 o 1 10 3 520.51 689.01 116.58 o 4 10 3 298.82 273.53 89.73 o 7 10 3 747.42 1249.87 169.85 o -16 11 3 733.66 518.65 135.80 o -13 11 3 2063.34 2156.31 309.86 o -10 11 3 2812.31 2653.58 244.37 o -7 11 3 4376.20 4136.78 158.77 o -4 11 3 2832.33 3147.60 159.56 o -1 11 3 422.31 534.21 102.39 o 2 11 3 1796.81 1472.28 139.08 o 5 11 3 418.84 537.48 125.41 o -15 12 3 582.70 446.41 188.43 o -12 12 3 595.72 644.05 154.75 o -9 12 3 1762.98 1770.73 209.22 o -6 12 3 1181.44 1284.26 124.52 o -3 12 3 1893.58 1973.37 161.40 o 0 12 3 466.91 495.97 106.18 o 3 12 3 448.01 417.37 151.93 o -14 13 3 527.50 496.61 145.14 o -11 13 3 2175.60 1808.04 257.08 o -8 13 3 29.25 3.68 92.37 o -5 13 3 1999.68 2080.86 191.50 o -2 13 3 1644.66 1604.49 170.37 o 1 13 3 569.83 494.05 152.27 o -16 14 3 421.39 391.64 157.91 o -13 14 3 567.72 686.83 177.17 o -10 14 3 165.25 377.60 127.23 o -7 14 3 1805.18 2054.95 183.01 o -4 14 3 261.28 314.33 105.07 o -1 14 3 485.57 766.94 174.14 o 2 14 3 539.03 366.18 341.63 o -15 15 3 420.99 367.05 155.14 o -12 15 3 705.85 769.90 168.13 o -9 15 3 1201.53 1212.25 199.84 o -6 15 3 981.67 1165.25 180.67 o -3 15 3 420.18 676.72 162.99 o 0 15 3 81.41 35.31 135.56 o -14 16 3 412.75 345.43 145.03 o -11 16 3 784.11 619.57 155.32 o -8 16 3 549.26 782.65 162.40 o -5 16 3 449.77 642.74 296.38 o -2 16 3 480.07 669.64 174.11 o -10 17 3 239.35 514.58 292.48 o -7 17 3 762.11 1160.78 207.15 o -1 1 4 11154.54 12145.08 145.30 o -3 2 4 114.40 261.76 42.56 o 0 2 4 297.47 361.55 39.55 o -5 3 4 3024.04 3070.37 82.23 o -2 3 4 120.06 134.04 40.16 o 1 3 4 10546.60 10807.29 190.12 o -7 4 4 889.01 925.92 79.04 o -4 4 4 932.05 935.46 74.06 o -1 4 4 11469.95 11533.15 137.30 o 2 4 4 17721.44 16934.95 238.80 o -9 5 4 2041.36 1978.40 107.62 o -6 5 4 1072.66 1027.39 86.82 o -3 5 4 3232.35 3449.39 107.17 o 0 5 4 6218.27 6320.01 142.75 o 3 5 4 2707.18 2875.93 153.85 o -11 6 4 195.76 243.82 97.33 o -8 6 4 1340.91 1318.67 110.61 o -5 6 4 1038.17 921.17 83.38 o -2 6 4 18216.73 17460.92 195.93 o 1 6 4 1524.76 1672.81 93.06 o 4 6 4 233.80 284.15 88.62 o -13 7 4 38.33 97.06 71.38 o -10 7 4 1706.60 1752.84 136.39 o -7 7 4 5542.94 5164.30 159.87 o -4 7 4 649.43 696.16 67.23 o -1 7 4 1448.97 1550.85 89.35 o 2 7 4 1202.19 1209.62 145.95 o 5 7 4 910.52 793.93 103.89 o -15 8 4 598.22 582.67 115.01 o -12 8 4 187.46 380.74 98.17 o -9 8 4 395.42 467.48 109.12 o -6 8 4 1215.95 1238.56 96.21 o -3 8 4 3217.15 3059.84 118.26 o 0 8 4 2355.64 2334.56 109.66 o 3 8 4 915.55 1140.42 139.33 o 6 8 4 659.46 800.86 111.22 o -17 9 4 187.09 201.55 136.59 o -14 9 4 59.89 0.00 82.64 o -11 9 4 4640.10 4151.30 377.78 o -8 9 4 446.87 646.55 108.91 o -5 9 4 2122.23 2142.57 137.25 o -2 9 4 1349.09 1412.05 101.00 o 1 9 4 73.88 72.51 75.84 o 4 9 4 926.28 906.04 108.59 o 7 9 4 536.67 628.14 170.43 o -16 10 4 281.03 374.35 104.34 o -13 10 4 110.89 94.37 98.24 o -10 10 4 5732.51 5450.11 275.43 o -7 10 4 1884.12 1793.21 161.21 o -4 10 4 283.04 230.51 68.91 o -1 10 4 136.94 117.61 82.88 o 2 10 4 24.12 61.45 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