#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181214 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229340.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_2229340_Fobs loop_ _publ_author_name 'Castillo, Oscar' 'Luque, Antonio' 'De la Pinta, Noelia' 'Rom\'an, Pascual' _publ_section_title ; [Bis(2-pyridyl)amine-N,N'](nitrato-O,O')cobalt(II) nitrate. Corrigendum ; _journal_coeditor_code BT9068 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first e15 _journal_volume 67 _journal_year 2011 _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 104.940 _cell_angle_gamma 90.000 _cell_length_a 17.1910 _cell_length_b 7.3080 _cell_length_c 17.8430 _exptl_crystal_F_000 1072.00 _reflns_d_resolution_high 0.8158 _cod_data_source_file bt9068Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in space group P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.93 _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 18314.41 13682.55 440.39 o 4 0 0 2322.27 2310.72 79.81 o 6 0 0 228.57 272.57 48.14 o 8 0 0 3759.90 3880.97 178.19 o 10 0 0 584.09 772.08 45.13 o 12 0 0 5607.23 5353.16 74.59 o 14 0 0 968.19 1073.76 55.83 o 16 0 0 46.28 30.36 58.90 o 18 0 0 27.29 -59.75 59.75 o 20 0 0 267.11 181.87 66.52 o 1 1 0 607.58 484.78 65.52 o 2 1 0 2041.15 1620.93 65.31 o 3 1 0 9210.88 8321.73 121.87 o 4 1 0 18.77 56.10 35.16 o 5 1 0 13298.11 13040.71 200.65 o 6 1 0 1121.38 1172.49 42.14 o 7 1 0 11086.92 10535.79 252.65 o 8 1 0 804.65 915.83 37.13 o 9 1 0 1208.03 1068.41 38.19 o 10 1 0 1044.93 1186.49 35.96 o 11 1 0 7.47 11.29 27.75 o 12 1 0 291.44 259.85 31.97 o 13 1 0 115.97 63.38 29.58 o 14 1 0 534.10 515.94 38.63 o 15 1 0 871.19 878.08 40.50 o 16 1 0 39.85 37.59 37.27 o 17 1 0 1677.11 1616.03 44.60 o 18 1 0 41.73 41.37 51.35 o 19 1 0 935.42 862.65 58.57 o 20 1 0 0.49 31.62 44.99 o 1 2 0 5085.04 4815.95 138.00 o 2 2 0 13007.28 12605.28 139.52 o 3 2 0 750.39 733.38 45.64 o 4 2 0 101.82 100.46 35.58 o 5 2 0 3557.90 3546.80 55.65 o 6 2 0 1227.26 1293.53 39.90 o 7 2 0 3385.34 3685.73 71.83 o 8 2 0 459.69 549.57 31.94 o 9 2 0 1142.03 1289.64 42.99 o 10 2 0 6959.29 7163.00 100.34 o 11 2 0 472.75 476.57 30.72 o 12 2 0 3223.08 3319.63 44.84 o 13 2 0 0.14 11.46 31.90 o 14 2 0 1989.95 1927.41 40.93 o 15 2 0 380.57 360.02 35.69 o 16 2 0 404.04 419.53 39.33 o 17 2 0 159.83 153.39 38.17 o 18 2 0 0.02 -8.51 45.19 o 19 2 0 172.64 103.53 47.29 o 1 3 0 500.52 568.27 117.04 o 2 3 0 219.32 272.27 53.18 o 3 3 0 251.72 221.05 40.72 o 4 3 0 49.57 82.40 34.03 o 5 3 0 5695.23 5496.11 68.62 o 6 3 0 3199.97 3389.52 55.22 o 7 3 0 2171.35 2000.88 41.78 o 8 3 0 493.82 497.71 35.47 o 9 3 0 1261.19 1198.39 35.22 o 10 3 0 15.15 22.38 29.20 o 11 3 0 49.17 40.36 27.31 o 12 3 0 28.29 19.27 28.23 o 13 3 0 97.30 56.51 36.20 o 14 3 0 145.86 151.95 35.78 o 15 3 0 346.84 348.02 39.42 o 16 3 0 291.52 266.61 41.75 o 17 3 0 526.54 516.77 49.92 o 18 3 0 1.55 37.54 45.75 o 19 3 0 417.86 339.59 51.97 o 1 4 0 187.07 224.18 110.25 o 2 4 0 212.41 169.11 90.92 o 3 4 0 1266.75 1215.13 86.16 o 4 4 0 2874.13 2909.43 64.36 o 5 4 0 306.20 297.96 37.73 o 6 4 0 467.82 450.32 37.81 o 7 4 0 44.47 46.75 32.34 o 8 4 0 1481.84 1432.95 41.43 o 9 4 0 409.32 427.56 34.12 o 10 4 0 1386.86 1367.10 37.69 o 11 4 0 544.05 554.20 39.99 o 12 4 0 731.26 770.35 42.90 o 13 4 0 82.25 61.61 35.63 o 14 4 0 1043.13 1084.15 41.32 o 15 4 0 0.16 -4.51 35.88 o 16 4 0 458.31 437.71 42.35 o 17 4 0 22.61 30.96 48.07 o 18 4 0 4.25 9.04 51.75 o 2 5 0 759.49 749.11 115.55 o 3 5 0 1633.20 1546.49 118.54 o 4 5 0 10.06 3.55 85.43 o 5 5 0 492.54 447.65 64.54 o 6 5 0 426.70 422.39 41.94 o 7 5 0 2301.13 2373.28 54.03 o 8 5 0 550.72 574.86 36.75 o 9 5 0 1795.63 1866.79 47.93 o 10 5 0 44.70 17.64 37.83 o 11 5 0 1207.43 1191.30 48.21 o 12 5 0 28.46 34.38 36.32 o 13 5 0 311.74 306.45 42.64 o 14 5 0 264.95 233.15 45.59 o 15 5 0 890.35 827.78 52.21 o 16 5 0 55.34 34.16 52.15 o 3 6 0 668.72 627.14 116.86 o 4 6 0 633.59 757.78 118.24 o 5 6 0 244.89 235.40 96.29 o 6 6 0 0.15 -6.93 103.45 o 7 6 0 162.92 198.30 71.95 o 8 6 0 714.41 684.14 66.25 o 9 6 0 36.42 25.13 40.14 o 10 6 0 612.28 610.66 42.44 o 11 6 0 215.06 202.93 43.02 o 12 6 0 1143.75 1211.28 59.88 o 13 6 0 12.48 -15.98 54.64 o 14 6 0 375.42 429.88 56.98 o 15 6 0 20.16 82.29 55.79 o 4 7 0 132.60 134.07 139.12 o 5 7 0 611.70 651.58 121.66 o 6 7 0 76.77 69.03 110.38 o 7 7 0 189.60 183.65 102.14 o 8 7 0 241.45 276.12 102.27 o 9 7 0 328.46 369.28 112.49 o 10 7 0 4.56 4.53 76.83 o 11 7 0 39.30 54.52 88.06 o 12 7 0 16.60 35.47 82.88 o 6 8 0 5.13 10.67 156.39 o 7 8 0 113.84 85.31 141.12 o 8 8 0 621.27 616.03 126.27 o -19 0 1 1077.30 1053.75 62.79 o -17 0 1 3248.10 3141.04 104.35 o -15 0 1 5.79 21.51 51.18 o -13 0 1 421.77 436.26 45.67 o -11 0 1 7.71 11.75 42.63 o -9 0 1 10.38 -3.53 43.52 o -7 0 1 4885.28 5017.10 79.39 o -5 0 1 8625.75 8099.28 109.95 o -3 0 1 10007.78 9067.52 145.35 o 3 0 1 2893.20 2647.26 87.65 o 5 0 1 14895.71 15144.54 139.12 o 7 0 1 2655.77 2820.06 69.98 o 9 0 1 4362.89 4351.47 232.53 o 11 0 1 899.32 916.88 49.29 o 13 0 1 453.21 438.24 42.86 o 15 0 1 132.74 168.79 52.55 o 17 0 1 816.81 853.72 54.48 o 19 0 1 947.16 1043.67 63.51 o -20 1 1 217.11 152.59 46.33 o -19 1 1 513.61 487.65 45.98 o -18 1 1 9.31 4.25 36.15 o -17 1 1 22.41 20.65 34.01 o -16 1 1 58.67 88.60 32.21 o -15 1 1 169.03 164.79 35.79 o -14 1 1 655.93 614.84 34.33 o -13 1 1 822.52 828.04 34.64 o -12 1 1 3731.52 3616.68 42.32 o -11 1 1 40.96 39.77 29.71 o -10 1 1 4551.54 4282.40 95.17 o -9 1 1 1757.14 2078.34 46.38 o -8 1 1 1091.54 985.96 36.69 o -7 1 1 20258.89 21682.46 474.23 o -6 1 1 36.36 50.61 31.32 o -5 1 1 11161.52 10903.45 86.03 o -4 1 1 1050.13 1002.50 46.32 o -3 1 1 14645.50 12991.39 118.68 o -2 1 1 3570.76 3064.66 83.63 o -1 1 1 0.67 30.73 78.58 o 0 1 1 36872.43 28711.97 379.86 o 1 1 1 886.50 894.68 61.30 o 2 1 1 25886.93 23904.57 168.60 o 3 1 1 23083.22 22806.26 142.70 o 4 1 1 985.13 992.71 44.64 o 5 1 1 2537.19 2718.85 52.66 o 6 1 1 1946.18 2110.44 44.07 o 7 1 1 2201.84 2426.44 43.56 o 8 1 1 296.35 257.38 30.39 o 9 1 1 753.82 796.12 30.95 o 10 1 1 2356.22 2306.02 56.68 o 11 1 1 74.41 63.99 28.13 o 12 1 1 2431.62 2365.01 41.08 o 13 1 1 272.65 255.38 29.85 o 14 1 1 606.81 610.29 33.86 o 15 1 1 7.94 2.08 33.89 o 16 1 1 182.69 138.79 36.44 o 17 1 1 187.91 161.63 39.22 o 18 1 1 71.76 60.91 47.73 o 19 1 1 50.78 33.73 45.14 o -20 2 1 21.15 23.28 49.71 o -19 2 1 1256.69 1261.86 52.24 o -18 2 1 378.38 386.45 46.29 o -17 2 1 1485.20 1450.61 43.35 o -16 2 1 7.70 -22.53 33.07 o -15 2 1 2180.26 2227.38 43.37 o -14 2 1 794.89 754.06 44.18 o -13 2 1 805.57 844.59 33.53 o -12 2 1 53.62 60.48 30.76 o -11 2 1 5.19 -14.51 27.90 o -10 2 1 724.85 792.69 34.12 o -9 2 1 832.45 909.87 34.72 o -8 2 1 1948.21 2050.60 40.29 o -7 2 1 4246.57 3954.42 53.16 o -6 2 1 8.00 21.93 31.10 o -5 2 1 7476.51 7148.38 80.33 o -4 2 1 331.47 304.30 40.04 o -3 2 1 533.53 525.78 48.22 o -2 2 1 422.97 373.35 60.46 o -1 2 1 1587.25 1537.57 100.74 o 0 2 1 4268.51 3889.66 147.27 o 1 2 1 5547.64 5517.75 109.06 o 2 2 1 2537.68 2500.99 69.15 o 3 2 1 2127.81 2189.96 58.94 o 4 2 1 13.78 24.37 38.15 o 5 2 1 8266.12 8705.22 77.48 o 6 2 1 289.47 273.74 37.21 o 7 2 1 7841.58 7578.41 158.51 o 8 2 1 37.98 51.86 31.17 o 9 2 1 98.26 67.94 29.13 o 10 2 1 296.58 319.52 31.40 o 11 2 1 101.26 77.04 30.66 o 12 2 1 179.28 172.95 29.86 o 13 2 1 1.27 22.15 33.19 o 14 2 1 311.23 306.35 35.43 o 15 2 1 424.08 407.47 39.56 o 16 2 1 462.03 412.95 38.13 o 17 2 1 2318.02 2385.43 45.70 o 18 2 1 15.94 57.89 45.81 o 19 2 1 922.16 866.20 53.03 o -19 3 1 66.81 80.02 44.00 o -18 3 1 69.22 44.16 42.27 o -17 3 1 0.96 17.00 43.04 o -16 3 1 65.15 63.83 36.67 o -15 3 1 50.20 69.83 37.85 o -14 3 1 677.03 655.81 36.09 o -13 3 1 26.08 34.79 38.73 o -12 3 1 2220.33 2177.48 40.23 o -11 3 1 0.01 -4.20 29.21 o -10 3 1 4108.61 4163.56 48.82 o -9 3 1 15.69 -0.77 30.81 o -8 3 1 1418.69 1286.27 40.11 o -7 3 1 999.78 989.88 39.44 o -6 3 1 276.18 273.83 35.13 o -5 3 1 2974.44 2912.98 55.01 o -4 3 1 1119.61 1183.64 49.87 o -3 3 1 53.29 75.35 45.15 o -2 3 1 6735.92 6086.62 123.77 o -1 3 1 1896.79 1941.97 91.52 o 0 3 1 865.70 1012.99 99.34 o 1 3 1 795.09 776.23 61.39 o 2 3 1 31.44 25.42 40.57 o 3 3 1 6534.40 6911.12 98.64 o 4 3 1 7379.07 7512.82 97.99 o 5 3 1 277.38 279.78 36.16 o 6 3 1 232.21 251.17 33.02 o 7 3 1 14.88 23.44 29.32 o 8 3 1 818.61 770.72 34.38 o 9 3 1 116.89 90.79 31.24 o 10 3 1 3688.05 3557.97 45.78 o 11 3 1 357.54 340.95 32.55 o 12 3 1 2879.48 2918.92 59.27 o 13 3 1 1.79 21.97 33.48 o 14 3 1 1992.61 1906.30 43.73 o 15 3 1 4.96 31.14 36.18 o 16 3 1 571.06 525.09 41.64 o 17 3 1 5.98 -22.64 45.50 o 18 3 1 5.27 -20.66 46.27 o -18 4 1 111.80 51.75 48.04 o -17 4 1 129.34 179.29 42.78 o -16 4 1 105.47 141.55 47.43 o -15 4 1 909.60 926.45 38.53 o -14 4 1 151.24 154.85 36.84 o -13 4 1 344.99 345.66 35.95 o -12 4 1 301.14 294.53 40.93 o -11 4 1 2.58 7.86 36.70 o -10 4 1 1795.08 1901.09 41.99 o -9 4 1 2736.87 2717.43 45.14 o -8 4 1 320.19 321.37 31.96 o -7 4 1 5788.32 5941.63 65.51 o -6 4 1 380.57 382.60 35.57 o -5 4 1 3859.36 3743.74 65.84 o -4 4 1 754.75 737.96 71.61 o -3 4 1 6635.56 6841.08 169.11 o -2 4 1 1348.19 1373.75 109.88 o -1 4 1 584.77 628.14 116.93 o 0 4 1 21.08 19.27 121.10 o 1 4 1 1517.66 1567.69 152.59 o 2 4 1 545.70 641.37 56.38 o 3 4 1 2719.23 2796.97 67.66 o 4 4 1 25.87 23.33 37.19 o 5 4 1 4762.94 4584.37 75.73 o 6 4 1 758.89 727.00 38.13 o 7 4 1 2428.69 2444.11 48.96 o 8 4 1 14.45 0.81 30.94 o 9 4 1 689.07 690.95 34.94 o 10 4 1 431.25 435.38 33.17 o 11 4 1 105.99 73.43 37.24 o 12 4 1 32.91 -23.25 39.36 o 13 4 1 130.14 147.09 38.21 o 14 4 1 3.03 -3.33 38.46 o 15 4 1 739.07 749.46 44.57 o 16 4 1 227.54 199.06 46.93 o 17 4 1 120.00 129.30 48.99 o -17 5 1 12.23 35.03 45.45 o -16 5 1 289.30 274.40 44.20 o -15 5 1 163.02 162.79 48.51 o -14 5 1 1093.37 1045.11 45.85 o -13 5 1 46.92 91.75 38.54 o -12 5 1 583.91 638.48 41.36 o -11 5 1 212.37 224.41 41.29 o -10 5 1 742.07 757.38 40.36 o -9 5 1 294.45 295.90 41.41 o -8 5 1 2418.40 2408.45 53.73 o -7 5 1 102.85 153.14 56.24 o -6 5 1 32.81 28.63 54.29 o -5 5 1 1.71 -4.21 69.87 o -4 5 1 1328.91 1216.36 92.79 o -3 5 1 416.01 362.12 81.00 o -2 5 1 815.48 931.44 123.10 o -1 5 1 123.88 116.30 148.10 o 2 5 1 1638.10 1628.42 137.63 o 3 5 1 519.16 481.78 88.05 o 4 5 1 63.71 58.76 42.26 o 5 5 1 12.91 20.84 38.82 o 6 5 1 234.98 217.22 38.07 o 7 5 1 1187.61 1150.67 44.96 o 8 5 1 614.55 645.14 41.75 o 9 5 1 2.34 -9.24 42.63 o 10 5 1 309.04 318.17 39.50 o 11 5 1 52.64 81.73 36.38 o 12 5 1 1002.16 1020.09 47.56 o 13 5 1 54.70 51.21 38.96 o 14 5 1 775.20 848.16 50.64 o 15 5 1 0.94 -13.24 51.22 o 16 5 1 155.63 159.35 47.70 o -15 6 1 89.96 85.97 47.96 o -14 6 1 12.85 25.17 49.44 o -13 6 1 225.39 169.95 70.44 o -12 6 1 63.04 29.11 67.88 o -11 6 1 535.22 500.36 61.36 o -10 6 1 572.13 527.79 60.92 o -9 6 1 694.15 723.56 69.88 o -8 6 1 143.15 172.44 69.94 o -7 6 1 242.29 276.85 78.99 o -6 6 1 136.16 110.81 86.93 o -5 6 1 996.09 1011.33 102.33 o -4 6 1 46.53 53.07 94.47 o -3 6 1 298.82 314.66 98.78 o 3 6 1 463.42 446.30 131.70 o 4 6 1 190.35 159.95 96.97 o 5 6 1 35.52 23.07 102.21 o 6 6 1 618.63 630.92 80.66 o 7 6 1 747.23 781.80 52.58 o 8 6 1 228.83 276.30 48.79 o 9 6 1 3991.11 4016.92 64.89 o 10 6 1 104.58 106.23 47.47 o 11 6 1 354.34 356.10 46.29 o 12 6 1 84.25 67.31 48.90 o 13 6 1 285.74 285.43 49.65 o 14 6 1 1.76 3.72 52.22 o -12 7 1 481.08 445.21 91.13 o -11 7 1 6.34 23.80 90.01 o -10 7 1 283.13 330.28 95.30 o -9 7 1 26.50 13.65 108.88 o -8 7 1 6.24 23.13 89.85 o -7 7 1 109.41 121.54 98.65 o -6 7 1 227.38 252.37 113.11 o -5 7 1 209.21 158.51 110.50 o -4 7 1 6.05 10.29 135.63 o 4 7 1 262.08 245.63 146.72 o 5 7 1 128.19 117.04 119.17 o 6 7 1 146.29 105.82 100.03 o 7 7 1 78.87 70.03 90.73 o 8 7 1 91.99 99.15 90.92 o 9 7 1 6.10 -16.76 90.71 o 10 7 1 491.52 540.18 92.55 o 11 7 1 272.57 266.06 76.79 o 12 7 1 408.85 443.41 86.12 o -9 8 1 93.81 108.69 128.27 o -8 8 1 106.53 109.19 127.71 o -7 8 1 400.82 411.87 145.60 o -6 8 1 36.51 -10.92 157.58 o 6 8 1 15.99 15.78 167.00 o 7 8 1 467.06 514.52 157.33 o 8 8 1 59.19 18.71 118.29 o -20 0 2 58.41 19.39 69.91 o -18 0 2 362.34 325.55 52.65 o -16 0 2 81.96 77.94 51.71 o -14 0 2 3497.40 3578.97 60.83 o -12 0 2 6468.69 6362.15 304.74 o -10 0 2 13.56 8.16 39.30 o -8 0 2 47.35 69.49 41.38 o -6 0 2 967.76 969.69 55.82 o -4 0 2 1096.59 1058.14 72.43 o -2 0 2 5126.77 4011.30 120.87 o 2 0 2 24536.85 22657.81 204.52 o 4 0 2 104.22 96.92 63.14 o 6 0 2 336.55 346.58 53.66 o 8 0 2 39.34 21.17 39.74 o 10 0 2 2109.56 2119.20 71.56 o 12 0 2 2283.08 2248.68 54.43 o 14 0 2 26.14 19.91 52.20 o 16 0 2 22.35 128.04 66.20 o 18 0 2 86.50 71.02 61.88 o -20 1 2 235.52 171.34 44.07 o -19 1 2 852.46 890.51 56.67 o -18 1 2 185.88 188.43 37.29 o -17 1 2 2211.59 2243.70 43.26 o -16 1 2 55.88 74.27 35.64 o -15 1 2 677.32 605.07 38.21 o -14 1 2 326.84 291.50 29.32 o -13 1 2 58.45 64.20 27.73 o -12 1 2 61.22 89.59 31.48 o -11 1 2 0.95 23.39 28.76 o -10 1 2 2306.71 2419.97 39.96 o -9 1 2 97.53 41.20 27.32 o -8 1 2 1163.57 1366.76 38.57 o -7 1 2 2191.88 1936.98 42.11 o -6 1 2 31.18 54.46 34.50 o -5 1 2 11534.14 11092.98 89.01 o -4 1 2 627.89 558.59 43.09 o -3 1 2 1480.30 1349.03 55.52 o -2 1 2 1938.05 1662.17 65.66 o -1 1 2 3550.25 2946.89 82.19 o 0 1 2 32.54 29.21 46.74 o 1 1 2 94.21 78.92 46.12 o 2 1 2 6871.30 6627.12 89.85 o 3 1 2 362.32 313.48 40.39 o 4 1 2 4527.78 4463.56 62.05 o 5 1 2 940.02 836.40 36.06 o 6 1 2 116.07 162.11 33.37 o 7 1 2 6641.76 6586.94 59.29 o 8 1 2 136.72 179.74 29.68 o 9 1 2 4252.59 4184.68 67.11 o 10 1 2 171.58 200.10 27.75 o 11 1 2 2524.09 2498.40 45.71 o 12 1 2 1332.14 1332.41 35.10 o 13 1 2 39.08 16.51 28.99 o 14 1 2 370.73 411.11 40.34 o 15 1 2 1202.92 1220.08 39.02 o 16 1 2 36.12 14.74 31.96 o 17 1 2 878.28 855.55 39.56 o 18 1 2 13.68 -18.51 43.41 o 19 1 2 410.48 403.25 46.26 o -20 2 2 655.87 599.05 50.47 o -19 2 2 183.91 138.57 49.42 o -18 2 2 107.10 73.29 45.68 o -17 2 2 44.61 64.92 33.54 o -16 2 2 5.01 -32.74 35.68 o -15 2 2 17.99 14.32 32.98 o -14 2 2 1070.15 1064.54 41.49 o -13 2 2 208.88 194.81 28.18 o 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