#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225040.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_2225040_Fobs loop_ _publ_author_name 'Shaw, Janet L.' 'Noll, Bruce C.' _publ_section_title ; [Diphenyldi(pyrazol-1-yl)methane]dinitratocobalt(II) ; _journal_coeditor_code JJ2017 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m140 _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 103.383 _cell_angle_gamma 90.000 _cell_length_a 8.5476 _cell_length_b 14.8058 _cell_length_c 16.8177 _exptl_crystal_F_000 988.00 _reflns_d_resolution_high 0.8390 _[local]_cod_data_source_file jj2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' scan_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 269.37 _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 3119.22 3118.26 39.84 o 4 0 0 25736.30 26382.77 726.07 o 6 0 0 52.45 43.06 10.65 o 8 0 0 1119.25 1144.08 46.66 o 1 1 0 2995.84 3062.43 91.21 o 2 1 0 2989.50 2908.06 27.90 o 3 1 0 426.74 480.89 8.63 o 4 1 0 1750.82 1750.79 36.94 o 5 1 0 806.88 805.35 21.26 o 6 1 0 1702.68 1695.89 36.13 o 7 1 0 16.46 19.59 8.24 o 8 1 0 2598.30 2691.69 55.37 o 9 1 0 1.76 6.54 10.40 o 0 2 0 13153.81 9922.87 240.86 o 1 2 0 1254.38 1329.99 16.85 o 2 2 0 2349.18 2474.77 25.99 o 3 2 0 5466.56 5715.68 53.01 o 4 2 0 3137.84 3311.11 41.47 o 5 2 0 52.98 53.22 7.41 o 6 2 0 579.39 589.91 20.82 o 7 2 0 990.95 1018.70 28.91 o 8 2 0 154.92 135.89 14.46 o 9 2 0 1363.69 1454.44 41.28 o 1 3 0 730.34 783.02 11.55 o 2 3 0 3348.25 3559.61 38.86 o 3 3 0 2187.57 2163.98 27.62 o 4 3 0 499.33 499.65 11.82 o 5 3 0 342.35 297.44 12.54 o 6 3 0 97.25 97.14 10.38 o 7 3 0 3.29 7.43 7.41 o 8 3 0 3.26 -6.20 8.37 o 9 3 0 91.21 67.66 13.98 o 0 4 0 3740.40 3642.21 68.13 o 1 4 0 2577.32 2542.11 29.90 o 2 4 0 1832.28 1823.00 24.90 o 3 4 0 1574.23 1577.76 22.10 o 4 4 0 271.27 288.74 18.94 o 5 4 0 4802.80 4939.00 77.79 o 6 4 0 1254.30 1258.61 38.57 o 7 4 0 30.60 33.42 12.37 o 8 4 0 93.23 98.26 17.52 o 9 4 0 417.98 405.67 31.11 o 1 5 0 704.95 658.71 10.01 o 2 5 0 1166.17 1339.11 20.12 o 3 5 0 4688.05 5037.74 55.64 o 4 5 0 3441.44 3377.52 53.80 o 5 5 0 142.07 117.47 10.59 o 6 5 0 4356.12 4501.05 75.95 o 7 5 0 65.54 75.29 14.57 o 8 5 0 555.80 605.77 50.39 o 9 5 0 0.67 -1.23 15.34 o 0 6 0 72.17 43.74 6.72 o 1 6 0 2379.07 2513.91 27.92 o 2 6 0 4093.89 4218.75 50.24 o 3 6 0 128.40 138.34 9.06 o 4 6 0 2759.65 2965.92 49.15 o 5 6 0 134.75 141.70 18.74 o 6 6 0 821.28 764.79 25.22 o 7 6 0 98.53 61.25 11.83 o 8 6 0 195.40 138.63 20.04 o 9 6 0 132.89 126.68 39.31 o 1 7 0 16.76 23.98 2.99 o 2 7 0 2012.85 2089.77 31.63 o 3 7 0 1852.00 2002.61 33.51 o 4 7 0 8.34 15.40 6.38 o 5 7 0 332.48 300.52 19.73 o 6 7 0 4583.00 4653.82 78.62 o 7 7 0 38.26 17.85 10.25 o 8 7 0 442.91 398.22 29.45 o 9 7 0 66.17 50.10 18.40 o 0 8 0 8.86 -0.63 8.24 o 1 8 0 120.62 147.84 8.42 o 2 8 0 1804.21 1843.26 26.32 o 3 8 0 422.37 411.88 14.25 o 4 8 0 10.75 9.93 7.99 o 5 8 0 1263.63 1292.81 63.29 o 6 8 0 1045.47 1052.15 30.49 o 7 8 0 80.68 78.48 13.06 o 8 8 0 28.05 21.61 15.53 o 1 9 0 3975.37 3921.58 82.02 o 2 9 0 189.33 189.85 9.97 o 3 9 0 413.37 380.23 13.17 o 4 9 0 31.31 35.60 9.33 o 5 9 0 164.85 163.03 15.57 o 6 9 0 0.83 4.13 10.75 o 7 9 0 349.72 395.12 23.29 o 8 9 0 50.28 16.62 14.36 o 0 10 0 3325.85 3469.04 107.75 o 1 10 0 2726.18 2727.70 63.20 o 2 10 0 307.89 304.00 9.62 o 3 10 0 829.81 813.74 18.23 o 4 10 0 46.18 37.28 10.15 o 5 10 0 1215.75 1256.10 37.57 o 6 10 0 209.61 176.08 19.12 o 7 10 0 1586.94 1726.99 64.34 o 8 10 0 226.17 215.28 20.83 o 1 11 0 2385.41 2434.09 105.22 o 2 11 0 3.30 2.09 6.81 o 3 11 0 906.99 959.18 23.77 o 4 11 0 65.87 52.49 10.52 o 5 11 0 68.73 50.40 11.98 o 6 11 0 25.16 28.41 15.26 o 7 11 0 11.07 19.91 13.49 o 0 12 0 2694.30 2689.41 92.54 o 1 12 0 1309.39 1425.60 77.96 o 2 12 0 3331.44 3462.97 62.13 o 3 12 0 16.48 12.84 8.35 o 4 12 0 165.21 138.88 17.20 o 5 12 0 655.70 635.42 28.44 o 6 12 0 179.80 144.44 22.22 o 7 12 0 576.42 576.67 33.12 o 1 13 0 2.82 1.99 10.02 o 2 13 0 154.25 150.66 17.70 o 3 13 0 14.67 13.67 10.92 o 4 13 0 271.30 303.40 24.35 o 5 13 0 39.91 47.70 15.01 o 6 13 0 587.34 545.40 35.91 o 0 14 0 120.40 131.21 24.72 o 1 14 0 798.74 711.00 62.43 o 2 14 0 878.98 933.76 38.03 o 3 14 0 39.50 21.07 21.23 o 4 14 0 310.44 364.44 28.14 o 5 14 0 466.68 411.32 31.09 o 6 14 0 7.55 11.15 16.06 o 1 15 0 240.07 279.46 26.30 o 2 15 0 0.99 28.48 13.42 o 3 15 0 433.28 442.79 39.93 o 4 15 0 109.70 114.93 19.94 o 5 15 0 270.40 269.70 42.78 o 0 16 0 122.00 105.85 25.99 o 1 16 0 41.36 77.57 26.30 o 2 16 0 73.08 51.34 16.57 o 3 16 0 172.11 241.00 25.54 o 4 16 0 9.97 31.01 16.12 o 1 17 0 606.85 711.50 41.23 o 2 17 0 26.90 27.80 16.57 o -9 0 1 3026.09 3184.97 91.69 o -7 0 1 305.50 321.77 56.10 o -5 0 1 33.85 49.45 9.69 o -3 0 1 206.77 161.06 8.29 o -1 0 1 18188.80 -5.39 5.39 o 1 0 1 58.57 67.66 8.87 o 3 0 1 318.49 273.56 9.29 o 5 0 1 3473.54 3364.73 79.65 o 7 0 1 845.69 966.78 43.42 o 9 0 1 56.53 71.86 19.57 o -10 1 1 110.10 112.82 27.89 o -9 1 1 303.02 345.61 37.60 o -8 1 1 443.31 493.67 26.17 o -7 1 1 48.84 41.24 9.06 o -6 1 1 118.37 94.27 14.41 o -5 1 1 3550.67 3641.22 58.57 o -4 1 1 1208.05 1434.17 24.50 o -3 1 1 2463.46 2452.52 31.65 o -2 1 1 2648.34 2719.63 27.76 o -1 1 1 15742.58 15393.07 227.54 o 0 1 1 103.08 -0.40 0.40 o 1 1 1 1042.36 1042.10 10.61 o 2 1 1 91.82 96.82 3.89 o 3 1 1 10.39 3.56 3.63 o 4 1 1 23.09 32.34 5.04 o 5 1 1 48.23 40.03 9.97 o 6 1 1 205.51 188.20 12.96 o 7 1 1 531.28 514.21 29.28 o 8 1 1 412.04 359.91 21.45 o 9 1 1 64.26 49.99 13.80 o -9 2 1 608.93 629.96 27.55 o -8 2 1 102.42 79.68 12.21 o -7 2 1 238.99 227.37 14.96 o -6 2 1 2009.59 1959.24 39.53 o -5 2 1 1708.81 1716.02 29.89 o -4 2 1 2440.75 2500.08 32.67 o -3 2 1 997.59 1080.32 14.81 o -2 2 1 5790.09 5926.80 56.26 o -1 2 1 3756.11 3944.05 44.03 o 0 2 1 31771.86 26780.80 759.56 o 1 2 1 4160.75 4313.86 47.51 o 2 2 1 314.88 331.55 6.34 o 3 2 1 4328.82 4514.14 43.58 o 4 2 1 201.08 194.32 11.83 o 5 2 1 2591.79 2646.26 47.52 o 6 2 1 0.68 13.42 7.13 o 7 2 1 77.07 70.85 10.65 o 8 2 1 2014.80 2065.64 47.71 o 9 2 1 194.33 162.85 17.47 o -9 3 1 0.26 -7.83 13.13 o -8 3 1 480.50 487.26 22.83 o -7 3 1 39.13 27.58 8.90 o -6 3 1 1348.27 1429.25 36.41 o -5 3 1 1982.28 2168.66 31.19 o -4 3 1 2532.46 2564.73 37.08 o -3 3 1 1072.94 1267.17 18.62 o -2 3 1 4127.67 4134.08 44.22 o -1 3 1 11681.40 11637.25 122.93 o 0 3 1 3.91 6.39 1.35 o 1 3 1 149.04 151.96 4.80 o 2 3 1 19590.06 19725.39 191.04 o 3 3 1 4228.94 4515.03 49.19 o 4 3 1 3642.16 3640.95 45.63 o 5 3 1 598.54 564.14 22.41 o 6 3 1 2819.13 2943.90 81.97 o 7 3 1 48.33 30.12 10.70 o 8 3 1 1286.70 1325.11 43.27 o 9 3 1 125.57 111.79 16.44 o -9 4 1 214.43 212.82 24.18 o -8 4 1 346.10 352.70 26.45 o -7 4 1 562.93 516.49 27.83 o -6 4 1 255.07 271.48 21.50 o -5 4 1 252.27 277.65 13.45 o -4 4 1 8663.23 8866.98 122.05 o -3 4 1 15.63 21.18 3.73 o -2 4 1 15.23 26.01 3.79 o -1 4 1 3161.68 3325.01 38.39 o 0 4 1 650.29 639.13 12.19 o 1 4 1 7057.39 7378.58 73.10 o 2 4 1 13268.10 13759.79 147.14 o 3 4 1 353.82 298.41 9.25 o 4 4 1 8.47 8.46 4.64 o 5 4 1 1063.73 1107.73 27.71 o 6 4 1 8.77 6.72 9.59 o 7 4 1 214.71 216.97 20.56 o 8 4 1 783.62 831.18 38.10 o 9 4 1 176.44 163.17 50.43 o -9 5 1 346.14 330.85 28.57 o -8 5 1 614.06 683.20 35.47 o -7 5 1 1997.60 2122.40 47.47 o -6 5 1 52.21 47.36 9.61 o -5 5 1 204.07 179.92 11.15 o -4 5 1 74.27 71.08 7.15 o -3 5 1 8668.23 9305.63 104.46 o -2 5 1 355.46 336.42 9.37 o -1 5 1 814.24 888.42 13.40 o 0 5 1 61.19 63.76 6.47 o 1 5 1 662.72 628.31 9.86 o 2 5 1 1587.87 1652.49 23.37 o 3 5 1 4231.91 4501.16 54.08 o 4 5 1 1723.56 1681.68 28.80 o 5 5 1 1007.76 978.73 28.27 o 6 5 1 1164.62 1138.36 40.19 o 7 5 1 30.87 30.45 11.72 o 8 5 1 388.17 401.24 29.66 o 9 5 1 157.28 148.99 22.22 o -9 6 1 506.60 533.18 50.08 o -8 6 1 39.77 34.15 15.53 o -7 6 1 730.77 734.52 33.67 o -6 6 1 126.90 133.41 16.28 o -5 6 1 1480.78 1510.42 31.48 o -4 6 1 1702.93 1911.74 35.12 o -3 6 1 3.59 4.58 5.00 o -2 6 1 1634.53 1859.29 26.27 o -1 6 1 137.75 123.95 4.82 o 0 6 1 1133.73 1193.59 16.32 o 1 6 1 238.06 293.39 6.74 o 2 6 1 6.16 13.27 3.67 o 3 6 1 7704.59 7920.18 98.59 o 4 6 1 68.49 80.30 10.07 o 5 6 1 1875.55 1792.09 37.95 o 6 6 1 27.75 18.25 8.19 o 7 6 1 811.67 815.76 36.06 o 8 6 1 69.16 42.67 16.03 o 9 6 1 23.88 36.96 18.32 o -9 7 1 9.71 0.74 16.86 o -8 7 1 555.64 588.86 36.96 o -7 7 1 1388.61 1510.13 39.61 o -6 7 1 2266.72 2332.34 57.55 o -5 7 1 1930.17 1944.14 41.35 o -4 7 1 406.95 416.12 15.83 o -3 7 1 4251.76 4428.52 61.82 o -2 7 1 737.74 950.44 18.62 o -1 7 1 10251.20 10701.78 114.02 o 0 7 1 1063.74 1096.57 32.01 o 1 7 1 3422.49 3621.88 38.78 o 2 7 1 4780.06 5269.65 56.63 o 3 7 1 64.97 86.23 8.42 o 4 7 1 474.47 409.63 24.69 o 5 7 1 282.82 257.32 15.16 o 6 7 1 1291.02 1316.08 34.29 o 7 7 1 1028.91 1034.13 38.93 o 8 7 1 264.58 263.55 25.21 o -8 8 1 44.01 42.05 13.17 o -7 8 1 527.28 544.16 30.83 o -6 8 1 1634.77 1656.68 46.82 o -5 8 1 79.98 62.33 10.70 o -4 8 1 730.97 742.21 21.07 o -3 8 1 65.18 44.76 6.97 o -2 8 1 809.08 755.15 19.25 o -1 8 1 90.58 105.82 9.23 o 0 8 1 1972.42 2055.52 47.93 o 1 8 1 5287.82 5321.98 65.69 o 2 8 1 543.17 584.62 13.09 o 3 8 1 1223.74 1252.32 48.12 o 4 8 1 221.54 204.89 14.76 o 5 8 1 746.87 796.14 28.72 o 6 8 1 0.93 3.07 8.07 o 7 8 1 2638.26 2703.01 57.15 o 8 8 1 344.53 351.94 29.47 o -8 9 1 1032.76 1035.90 37.56 o -7 9 1 88.19 94.14 15.03 o -6 9 1 848.40 842.82 42.08 o -5 9 1 156.84 144.53 15.53 o -4 9 1 24.79 23.60 10.79 o -3 9 1 84.32 70.27 8.04 o -2 9 1 250.32 230.56 8.88 o -1 9 1 782.01 707.14 25.55 o 0 9 1 2598.96 2774.89 62.04 o 1 9 1 356.23 410.68 12.72 o 2 9 1 6000.02 6315.86 72.66 o 3 9 1 134.47 134.83 9.21 o 4 9 1 718.66 702.57 28.17 o 5 9 1 654.47 684.14 27.03 o 6 9 1 2590.24 2704.76 54.35 o 7 9 1 20.35 14.71 11.37 o 8 9 1 477.32 502.41 59.41 o -8 10 1 873.99 861.23 35.18 o -7 10 1 238.60 243.31 19.63 o -6 10 1 197.59 191.81 19.57 o -5 10 1 113.84 106.56 16.72 o -4 10 1 1952.87 2029.29 56.39 o -3 10 1 701.95 662.47 16.52 o -2 10 1 1572.47 1448.56 21.82 o -1 10 1 122.10 137.02 13.89 o 0 10 1 1742.80 1707.01 44.79 o 1 10 1 158.88 137.47 10.59 o 2 10 1 44.00 43.40 6.14 o 3 10 1 75.20 58.05 7.68 o 4 10 1 35.64 32.05 8.22 o 5 10 1 14.62 19.31 10.42 o 6 10 1 38.80 24.24 10.58 o 7 10 1 25.09 23.34 12.10 o 8 10 1 142.89 168.75 25.43 o -7 11 1 7.47 -1.63 14.22 o -6 11 1 824.42 814.59 33.93 o -5 11 1 13.94 1.05 9.88 o -4 11 1 61.49 57.47 9.50 o -3 11 1 1657.82 1688.48 33.36 o -2 11 1 104.73 110.84 11.87 o -1 11 1 3556.15 3525.05 78.87 o 0 11 1 206.81 182.26 16.32 o 1 11 1 451.08 472.56 47.22 o 2 11 1 902.20 843.25 22.05 o 3 11 1 9.44 2.53 7.96 o 4 11 1 769.72 703.53 27.73 o 5 11 1 413.59 415.16 20.86 o 6 11 1 115.49 137.90 15.16 o 7 11 1 47.44 46.18 13.83 o -7 12 1 235.99 245.11 28.48 o -6 12 1 77.20 72.71 18.27 o -5 12 1 188.26 202.96 20.35 o -4 12 1 82.51 92.19 11.11 o -3 12 1 126.09 111.76 12.09 o -2 12 1 195.10 198.48 32.33 o -1 12 1 132.17 152.10 16.58 o 0 12 1 1996.40 2026.85 54.21 o 1 12 1 1194.42 1119.48 37.78 o 2 12 1 398.45 377.34 17.00 o 3 12 1 547.68 546.75 28.33 o 4 12 1 172.54 145.41 14.67 o 5 12 1 718.61 690.21 28.35 o 6 12 1 250.53 305.70 29.37 o 7 12 1 349.73 463.57 38.95 o -6 13 1 123.76 89.68 20.10 o -5 13 1 121.06 111.99 19.27 o -4 13 1 103.04 95.90 16.80 o -3 13 1 2509.12 2611.37 129.94 o -2 13 1 0.02 8.81 10.53 o -1 13 1 90.63 86.77 14.07 o 0 13 1 1101.59 1034.84 48.81 o 1 13 1 1672.86 1818.58 78.91 o 2 13 1 29.95 41.46 27.89 o 3 13 1 244.51 225.73 21.01 o 4 13 1 900.00 881.48 36.88 o 5 13 1 28.41 23.18 14.07 o 6 13 1 10.73 23.92 16.99 o -6 14 1 333.97 278.26 28.33 o -5 14 1 116.00 99.37 19.58 o -4 14 1 4.78 -1.09 13.22 o -3 14 1 183.09 177.48 20.36 o -2 14 1 320.69 304.50 24.35 o -1 14 1 106.50 98.01 17.75 o 0 14 1 36.58 30.74 15.53 o 1 14 1 651.91 656.47 33.59 o 2 14 1 109.73 126.15 36.76 o 3 14 1 43.40 60.29 15.06 o 4 14 1 335.03 313.37 38.98 o 5 14 1 439.55 414.13 57.05 o -5 15 1 297.32 277.28 27.78 o -4 15 1 80.38 66.52 33.28 o -3 15 1 645.41 653.64 69.72 o -2 15 1 117.20 88.38 17.01 o -1 15 1 413.73 382.45 27.74 o 0 15 1 3.79 -1.57 10.92 o 1 15 1 1192.21 1252.24 44.96 o 2 15 1 89.30 101.81 17.67 o 3 15 1 60.47 57.28 16.12 o 4 15 1 359.11 379.42 46.90 o 5 15 1 210.99 166.07 34.86 o -4 16 1 424.63 432.26 33.39 o -3 16 1 11.29 15.20 15.01 o -2 16 1 504.39 489.20 33.61 o -1 16 1 107.17 119.51 18.60 o 0 16 1 295.10 335.20 34.23 o 1 16 1 0.02 -6.23 12.97 o 2 16 1 225.37 259.58 44.69 o 3 16 1 202.49 221.56 35.18 o 4 16 1 172.98 161.00 32.96 o -2 17 1 295.73 334.68 29.74 o -1 17 1 9.98 15.39 15.46 o 0 17 1 72.54 65.47 18.76 o 1 17 1 18.76 21.01 16.35 o 2 17 1 137.10 135.01 33.59 o -10 0 2 99.97 137.54 52.61 o -8 0 2 74.48 76.45 16.19 o -6 0 2 10976.77 11552.32 227.85 o -4 0 2 8634.71 9373.98 180.45 o -2 0 2 72560.32 60784.93 1682.74 o 0 0 2 10653.98 -1.15 1.15 o 2 0 2 12074.05 12531.69 248.33 o 4 0 2 1507.66 1449.42 42.00 o 6 0 2 1914.85 2149.74 62.23 o 8 0 2 1664.02 1772.57 71.94 o -10 1 2 768.53 733.15 39.66 o -9 1 2 7.79 27.23 11.00 o -8 1 2 1059.74 1035.27 30.26 o -7 1 2 601.36 610.41 31.20 o -6 1 2 0.24 -5.31 5.31 o -5 1 2 1101.36 1154.46 27.21 o -4 1 2 1766.85 1930.63 35.13 o -3 1 2 93.27 74.23 4.66 o -2 1 2 1184.98 1234.69 17.05 o -1 1 2 7827.98 7715.62 70.71 o 0 1 2 6112.97 6223.51 80.32 o 1 1 2 636.92 645.28 9.13 o 2 1 2 1480.09 1435.35 16.46 o 3 1 2 19.32 18.62 3.24 o 4 1 2 366.19 227.41 11.91 o 5 1 2 19.64 25.78 9.79 o 6 1 2 822.66 815.33 24.57 o 7 1 2 962.89 961.97 29.14 o 8 1 2 392.43 356.54 23.70 o 9 1 2 187.32 186.37 22.14 o -10 2 2 138.11 110.28 37.35 o -9 2 2 508.55 503.46 28.45 o -8 2 2 2.16 10.45 8.52 o -7 2 2 175.27 158.32 12.77 o -6 2 2 2977.74 3060.17 53.23 o -5 2 2 1053.25 1082.94 21.75 o -4 2 2 2107.98 2087.10 36.40 o -3 2 2 285.41 251.24 8.78 o -2 2 2 7188.84 7308.67 81.71 o -1 2 2 25094.46 23850.87 227.70 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