#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:50:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181298 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/76/2237665.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_2237665_Fobs loop_ _publ_author_name 'Rusanova, Julia A.' 'Nesterova, Oksana V.' 'Zubatyuk, Roman I.' 'Kozachuk, Olesia V.' _publ_section_title ; Tris(2,2'-bipyridine)copper(II) pentacyanidonitrosoferrate(II) methanol disolvate monohydrate ; _journal_coeditor_code LH5592 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m212 _journal_page_last m213 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.916 _cell_angle_gamma 90.000 _cell_length_a 11.1308 _cell_length_b 14.7928 _cell_length_c 23.1448 _exptl_crystal_F_000 1708.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file lh5592Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' koko200 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 325.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 4886.48 4735.40 158.56 o 3 0 0 4139.74 4729.21 83.04 o 4 0 0 1240.92 1606.38 176.91 o 5 0 0 593.47 455.70 70.51 o 6 0 0 4387.64 3970.37 80.67 o 7 0 0 1446.19 1384.22 46.75 o 8 0 0 2218.35 2222.27 65.31 o 9 0 0 34.69 62.94 75.86 o 10 0 0 455.23 319.15 82.68 o 11 0 0 1505.45 2078.95 225.03 o 12 0 0 50.40 -51.40 197.85 o 13 0 0 122.01 352.62 213.29 o 2 1 0 2585.53 2804.78 65.45 o 3 1 0 2562.50 2075.35 32.01 o 4 1 0 6071.58 7048.27 97.94 o 5 1 0 4875.68 4427.15 158.35 o 6 1 0 2554.81 2510.68 42.41 o 7 1 0 331.69 374.58 35.57 o 8 1 0 3099.46 3129.05 44.95 o 9 1 0 2077.79 2249.29 56.52 o 10 1 0 1886.07 2047.48 71.15 o 11 1 0 28.14 10.56 190.60 o 12 1 0 76.03 114.11 145.28 o 13 1 0 82.53 137.20 150.46 o 0 2 0 27070.99 6129.44 3319.81 o 1 2 0 8284.37 8705.84 212.61 o 2 2 0 23989.38 26532.58 159.25 o 3 2 0 1233.37 1358.78 30.97 o 4 2 0 542.28 680.22 26.54 o 5 2 0 239.17 195.41 45.84 o 6 2 0 15.32 29.76 47.70 o 7 2 0 1771.70 1747.38 54.57 o 8 2 0 223.14 211.27 50.90 o 9 2 0 789.50 753.47 55.37 o 10 2 0 1534.76 1540.27 89.87 o 11 2 0 1064.51 1476.53 155.56 o 12 2 0 4.30 -16.39 189.41 o 13 2 0 69.69 125.31 146.82 o 1 3 0 2219.28 2530.13 26.24 o 2 3 0 7838.05 7892.55 88.06 o 3 3 0 422.13 563.79 33.04 o 4 3 0 7818.08 7999.87 77.71 o 5 3 0 470.64 431.88 29.92 o 6 3 0 54.84 24.21 46.61 o 7 3 0 603.77 493.12 51.84 o 8 3 0 0.34 -17.82 70.01 o 9 3 0 725.06 683.19 58.29 o 10 3 0 81.24 29.73 68.28 o 11 3 0 153.12 197.80 135.50 o 12 3 0 277.90 292.69 143.27 o 13 3 0 1.54 10.06 210.76 o 0 4 0 25583.27 32342.78 211.97 o 1 4 0 17737.88 21786.18 168.95 o 2 4 0 4071.55 4370.38 40.64 o 3 4 0 10529.77 11557.63 70.58 o 4 4 0 548.84 609.11 33.02 o 5 4 0 1151.35 1185.89 34.02 o 6 4 0 437.46 435.96 33.99 o 7 4 0 277.88 231.51 53.16 o 8 4 0 18.49 -8.68 54.71 o 9 4 0 172.62 190.41 58.02 o 10 4 0 142.25 188.17 69.98 o 11 4 0 676.56 714.74 79.62 o 12 4 0 380.10 481.14 145.70 o 13 4 0 1.47 -31.79 149.57 o 1 5 0 3832.48 4068.86 53.56 o 2 5 0 5764.26 6181.06 44.74 o 3 5 0 6866.36 6915.72 53.75 o 4 5 0 5447.28 5800.17 54.12 o 5 5 0 6722.94 6450.16 84.42 o 6 5 0 132.35 74.10 37.55 o 7 5 0 1761.56 1614.27 61.93 o 8 5 0 902.53 892.20 61.80 o 9 5 0 546.15 506.21 60.85 o 10 5 0 56.61 61.00 71.50 o 11 5 0 94.89 91.37 73.77 o 12 5 0 144.74 109.16 110.95 o 13 5 0 0.60 57.47 146.48 o 0 6 0 13968.37 14877.70 134.62 o 1 6 0 16.93 8.52 33.39 o 2 6 0 5550.09 5445.47 42.23 o 3 6 0 7650.17 8355.06 74.75 o 4 6 0 156.15 173.00 36.06 o 5 6 0 122.18 80.66 37.54 o 6 6 0 3218.33 3378.81 54.95 o 7 6 0 218.17 232.34 43.02 o 8 6 0 854.87 933.29 63.95 o 9 6 0 894.60 852.87 63.39 o 10 6 0 81.90 71.10 59.46 o 11 6 0 338.88 435.58 77.27 o 12 6 0 0.61 53.95 110.38 o 13 6 0 29.34 171.79 236.68 o 1 7 0 5340.65 5782.81 64.33 o 2 7 0 4240.36 3853.31 45.16 o 3 7 0 2510.80 2326.66 42.03 o 4 7 0 478.34 447.49 40.05 o 5 7 0 98.32 66.50 41.91 o 6 7 0 2.04 -0.40 42.79 o 7 7 0 531.06 463.60 48.38 o 8 7 0 43.79 61.42 59.55 o 9 7 0 149.51 230.39 62.16 o 10 7 0 411.54 504.18 64.82 o 11 7 0 111.05 77.73 74.83 o 12 7 0 210.00 174.51 112.62 o 0 8 0 2045.80 1897.86 65.15 o 1 8 0 18470.61 18989.13 216.97 o 2 8 0 118.88 150.12 43.51 o 3 8 0 3528.67 3727.05 56.82 o 4 8 0 833.89 714.41 42.26 o 5 8 0 709.16 660.68 48.10 o 6 8 0 2244.06 2285.57 53.34 o 7 8 0 568.94 578.31 49.99 o 8 8 0 141.57 160.20 60.61 o 9 8 0 263.63 176.62 61.83 o 10 8 0 324.51 420.50 65.97 o 11 8 0 90.09 138.61 77.88 o 12 8 0 348.37 510.42 118.70 o 1 9 0 741.84 810.05 47.21 o 2 9 0 5347.21 5182.97 69.96 o 3 9 0 276.12 299.46 48.58 o 4 9 0 8366.74 8243.50 79.25 o 5 9 0 2038.85 1855.66 51.91 o 6 9 0 2283.93 2200.70 55.72 o 7 9 0 930.04 1067.91 54.21 o 8 9 0 13.57 22.88 60.01 o 9 9 0 520.80 721.57 68.36 o 10 9 0 182.92 226.50 64.91 o 11 9 0 0.51 -0.30 134.29 o 12 9 0 0.67 19.32 110.06 o 0 10 0 735.46 810.10 71.92 o 1 10 0 14537.46 15028.78 188.21 o 2 10 0 16.58 -0.37 53.15 o 3 10 0 720.36 684.80 63.80 o 4 10 0 1404.17 1429.00 75.35 o 5 10 0 209.45 226.06 51.98 o 6 10 0 429.07 488.32 52.03 o 7 10 0 598.26 619.29 49.53 o 8 10 0 116.62 110.38 62.05 o 9 10 0 9.99 21.30 64.05 o 10 10 0 503.00 553.16 69.31 o 11 10 0 5.85 18.89 93.58 o 1 11 0 913.27 900.81 54.77 o 2 11 0 901.84 914.68 60.41 o 3 11 0 73.61 92.46 62.54 o 4 11 0 371.38 462.80 64.53 o 5 11 0 68.02 40.44 66.45 o 6 11 0 247.11 166.25 64.31 o 7 11 0 499.61 530.72 60.91 o 8 11 0 140.00 207.43 82.93 o 9 11 0 161.21 158.74 82.47 o 10 11 0 27.66 28.21 108.72 o 11 11 0 18.09 90.21 198.20 o 0 12 0 2543.03 2458.07 93.91 o 1 12 0 922.14 891.09 57.77 o 2 12 0 1896.33 1859.30 68.13 o 3 12 0 15.73 21.24 65.18 o 4 12 0 112.45 81.19 62.90 o 5 12 0 66.92 72.13 63.65 o 6 12 0 81.94 73.38 67.34 o 7 12 0 437.99 355.20 69.28 o 8 12 0 5.38 68.03 106.38 o 9 12 0 133.28 110.17 107.45 o 10 12 0 2.69 33.44 183.79 o 1 13 0 1.62 24.02 56.78 o 2 13 0 1.28 34.83 58.75 o 3 13 0 51.69 50.11 65.82 o 4 13 0 397.77 389.73 68.24 o 5 13 0 221.71 188.86 64.81 o 6 13 0 178.55 114.09 64.65 o 7 13 0 537.53 493.35 80.48 o 8 13 0 407.43 380.15 118.25 o 9 13 0 77.49 25.92 115.62 o 0 14 0 878.44 874.82 87.10 o 1 14 0 2819.29 2736.73 71.10 o 2 14 0 463.11 438.37 72.08 o 3 14 0 304.80 276.62 71.33 o 4 14 0 754.68 795.18 73.37 o 5 14 0 243.28 215.54 68.27 o 6 14 0 28.20 107.33 67.70 o 7 14 0 277.43 234.22 74.86 o 8 14 0 62.90 31.61 141.06 o 9 14 0 110.85 175.57 115.99 o 1 15 0 504.65 374.36 67.14 o 2 15 0 844.09 832.03 80.33 o 3 15 0 3.42 90.65 72.51 o 4 15 0 1081.37 1178.00 79.36 o 5 15 0 149.01 77.79 68.17 o 6 15 0 161.74 85.71 72.73 o 7 15 0 220.02 294.57 101.87 o 8 15 0 94.36 134.99 107.28 o 0 16 0 124.51 136.66 85.81 o 1 16 0 522.72 572.72 69.28 o 2 16 0 43.70 70.15 74.88 o 3 16 0 7.32 17.90 75.84 o 4 16 0 474.95 537.60 77.75 o 5 16 0 367.53 453.17 76.04 o 6 16 0 334.21 364.72 84.25 o 1 17 0 70.64 79.59 75.65 o 2 17 0 249.72 292.67 78.53 o 3 17 0 754.94 855.63 84.66 o 4 17 0 59.42 14.22 79.34 o 5 17 0 212.33 217.30 83.07 o 0 18 0 650.74 609.36 119.94 o 1 18 0 9.96 -5.47 93.34 o 2 18 0 180.24 102.22 81.99 o 3 18 0 180.13 151.30 84.50 o -13 1 1 28.13 59.64 211.79 o -12 1 1 692.21 781.87 147.52 o -11 1 1 395.20 377.80 136.25 o -10 1 1 261.53 251.11 73.79 o -9 1 1 917.10 933.44 43.91 o -8 1 1 3.15 27.56 31.49 o -7 1 1 197.84 162.22 37.41 o -6 1 1 106.53 73.07 31.50 o -5 1 1 684.41 744.09 33.61 o -4 1 1 415.36 468.46 30.20 o -3 1 1 80.10 114.91 29.36 o -2 1 1 17283.51 18935.75 346.39 o 2 1 1 10807.97 11273.81 141.43 o 3 1 1 258.45 214.18 28.34 o 4 1 1 989.71 1031.20 48.82 o 5 1 1 1047.47 947.30 28.43 o 6 1 1 4617.94 4677.02 41.41 o 7 1 1 3971.91 3763.71 45.63 o 8 1 1 1677.58 1563.87 32.56 o 9 1 1 42.85 59.66 75.01 o 10 1 1 232.88 235.94 60.80 o 11 1 1 41.52 32.65 135.53 o 12 1 1 24.85 38.66 214.42 o 13 1 1 174.66 161.81 153.55 o -13 2 1 115.41 106.71 145.65 o -12 2 1 2.34 -1.30 137.11 o -11 2 1 617.73 774.22 141.46 o -10 2 1 215.00 117.01 65.20 o -9 2 1 125.56 130.75 53.20 o -8 2 1 760.92 709.35 45.35 o -7 2 1 2652.24 2747.49 67.21 o -6 2 1 2162.51 1780.29 43.42 o -5 2 1 958.08 1012.35 25.13 o -4 2 1 4517.45 3776.98 56.24 o -3 2 1 612.63 497.28 53.60 o -2 2 1 28.46 84.44 29.85 o -1 2 1 324.28 249.04 29.76 o 0 2 1 26248.61 23064.55 5935.71 o 1 2 1 2020.23 1801.17 22.97 o 2 2 1 6671.67 6319.60 61.10 o 3 2 1 43424.94 48273.79 233.69 o 4 2 1 13237.77 13560.29 94.69 o 5 2 1 14432.55 13943.24 97.68 o 6 2 1 795.72 916.23 45.36 o 7 2 1 2818.85 2816.69 59.06 o 8 2 1 32.40 41.94 48.38 o 9 2 1 17.35 -2.94 49.56 o 10 2 1 1596.31 1440.68 98.32 o 11 2 1 547.28 767.12 87.80 o 12 2 1 123.27 124.29 149.71 o 13 2 1 160.34 224.56 149.92 o -13 3 1 6.79 -33.90 210.39 o -12 3 1 876.72 1303.62 157.71 o -11 3 1 891.43 892.36 111.32 o -10 3 1 273.55 283.30 69.06 o -9 3 1 2674.71 2650.99 69.84 o -8 3 1 3309.31 3491.37 69.78 o -7 3 1 2010.96 1903.67 68.49 o -6 3 1 3294.13 3129.20 47.98 o -5 3 1 24.48 24.92 31.76 o -4 3 1 491.83 482.63 35.87 o -3 3 1 2297.73 2045.31 41.49 o -2 3 1 4513.35 4273.52 67.15 o -1 3 1 9466.08 9805.44 52.45 o 0 3 1 7432.17 9819.55 121.11 o 1 3 1 12521.38 15266.49 143.66 o 2 3 1 12454.15 12523.15 163.18 o 3 3 1 10116.85 9252.31 54.77 o 4 3 1 2457.26 2211.37 39.98 o 5 3 1 7007.18 6698.85 86.54 o 6 3 1 808.60 826.07 46.51 o 7 3 1 1727.74 1688.76 56.42 o 8 3 1 2780.48 2631.95 65.18 o 9 3 1 0.54 -9.72 52.83 o 10 3 1 4152.90 4656.80 165.15 o 11 3 1 67.06 46.15 82.53 o 12 3 1 161.34 157.84 143.24 o 13 3 1 146.03 196.74 155.51 o -13 4 1 2.24 21.87 149.39 o -12 4 1 9.77 76.39 106.61 o -11 4 1 418.24 639.99 104.46 o -10 4 1 1422.17 1392.34 77.58 o -9 4 1 1747.52 1657.50 65.14 o -8 4 1 557.29 505.72 57.08 o -7 4 1 15.73 23.80 31.96 o -6 4 1 4209.60 3878.48 51.98 o -5 4 1 2750.69 2552.93 46.41 o -4 4 1 13702.66 12820.96 112.53 o -3 4 1 171.28 79.61 33.33 o -2 4 1 6741.89 7744.66 76.13 o -1 4 1 2440.28 2540.39 41.39 o 0 4 1 7587.31 8233.12 112.07 o 2 4 1 18655.35 19053.64 221.67 o 3 4 1 4.92 -10.52 31.85 o 4 4 1 2184.94 2189.22 37.55 o 5 4 1 3882.35 3832.66 45.80 o 6 4 1 976.84 886.80 41.22 o 7 4 1 939.33 970.81 55.89 o 8 4 1 2677.78 2592.00 68.71 o 9 4 1 60.79 65.01 53.71 o 10 4 1 88.38 77.84 70.11 o 11 4 1 200.46 272.95 77.26 o 12 4 1 182.31 69.78 142.48 o 13 4 1 159.72 494.50 154.55 o -13 5 1 94.54 237.13 147.09 o -12 5 1 12.34 36.45 109.30 o -11 5 1 12.61 -6.20 80.17 o -10 5 1 357.79 376.32 59.82 o -9 5 1 1722.13 1794.64 68.29 o -8 5 1 1009.11 1058.69 64.66 o -7 5 1 2518.90 2576.68 51.84 o -6 5 1 1096.17 1076.63 44.73 o -5 5 1 1704.66 1687.47 46.18 o -4 5 1 4341.32 4187.03 49.47 o -3 5 1 939.16 787.16 34.95 o -2 5 1 3894.39 3312.98 41.68 o -1 5 1 90.97 231.67 22.30 o 0 5 1 2228.36 2361.84 46.89 o 1 5 1 5495.17 6036.28 46.33 o 2 5 1 1894.64 1728.97 36.42 o 3 5 1 15850.68 15729.68 111.53 o 4 5 1 12446.61 12356.59 114.93 o 5 5 1 2929.82 2710.44 43.02 o 6 5 1 1593.41 1687.58 50.30 o 7 5 1 820.66 768.42 58.61 o 8 5 1 1163.49 1224.30 64.70 o 9 5 1 1980.59 2134.42 71.68 o 10 5 1 1392.90 1598.08 86.38 o 11 5 1 672.43 758.99 83.73 o 12 5 1 10.21 -2.87 136.66 o 13 5 1 14.11 59.84 226.70 o -13 6 1 26.86 45.48 120.19 o -12 6 1 295.04 343.96 108.59 o -11 6 1 315.31 348.63 78.52 o -10 6 1 253.22 319.05 60.93 o -9 6 1 42.96 4.08 62.26 o -8 6 1 1643.55 1596.75 67.55 o -7 6 1 1106.86 1074.24 48.89 o -6 6 1 1250.05 1205.32 51.90 o -5 6 1 2547.78 2400.10 47.64 o -4 6 1 716.82 627.26 39.15 o -3 6 1 10500.84 10283.10 65.33 o -2 6 1 376.52 378.06 32.31 o -1 6 1 1890.16 1817.95 35.93 o 0 6 1 1933.66 2587.47 41.99 o 1 6 1 19977.95 21537.50 127.22 o 2 6 1 143.72 328.78 37.36 o 3 6 1 8977.60 8700.50 90.16 o 4 6 1 5124.25 5064.51 55.18 o 5 6 1 995.90 1018.39 40.52 o 6 6 1 4682.98 4704.75 56.87 o 7 6 1 221.31 191.45 48.41 o 8 6 1 811.24 869.33 63.75 o 9 6 1 11.18 -4.88 57.66 o 10 6 1 12.94 -6.21 80.37 o 11 6 1 19.46 13.86 75.97 o 12 6 1 347.39 577.08 115.47 o 13 6 1 0.04 133.54 152.35 o -12 7 1 33.87 45.63 106.64 o -11 7 1 26.74 51.26 76.09 o -10 7 1 1504.19 1625.56 74.06 o -9 7 1 12.02 -2.04 69.91 o -8 7 1 205.92 229.57 59.41 o -7 7 1 1100.02 1131.47 52.43 o -6 7 1 269.55 310.95 50.46 o -5 7 1 3795.15 3805.92 57.16 o -4 7 1 1283.94 1126.59 43.22 o -3 7 1 331.53 421.62 35.94 o -2 7 1 12357.56 12858.37 149.70 o -1 7 1 5840.59 6234.08 63.82 o 0 7 1 8116.54 9039.84 101.56 o 1 7 1 13703.22 14865.88 99.66 o 2 7 1 0.73 -14.09 39.87 o 3 7 1 2620.62 2612.63 47.65 o 4 7 1 4338.12 4231.56 52.06 o 5 7 1 870.02 891.20 43.09 o 6 7 1 1765.39 1701.35 48.34 o 7 7 1 3856.33 3839.00 68.83 o 8 7 1 253.86 179.61 59.64 o 9 7 1 1673.66 1890.09 72.04 o 10 7 1 8.67 43.44 60.17 o 11 7 1 1597.91 1741.56 92.89 o 12 7 1 26.60 87.16 109.63 o -12 8 1 16.47 19.90 107.96 o -11 8 1 19.80 2.36 88.17 o -10 8 1 114.77 145.78 63.86 o -9 8 1 146.08 168.87 62.58 o -8 8 1 336.01 314.19 62.41 o -7 8 1 643.97 613.57 50.90 o -6 8 1 957.01 935.42 55.46 o -5 8 1 1408.08 1336.74 51.79 o -4 8 1 91.85 37.09 40.54 o -3 8 1 2600.44 2610.93 48.67 o -2 8 1 1969.34 2106.83 40.92 o -1 8 1 279.67 259.99 39.49 o 0 8 1 391.03 419.52 39.84 o 1 8 1 4401.52 4509.61 54.64 o 2 8 1 2374.66 2530.00 48.92 o 3 8 1 3512.78 3652.08 59.31 o 4 8 1 1333.56 1405.79 49.61 o 5 8 1 1109.12 1110.01 44.90 o 6 8 1 1021.67 1014.91 48.41 o 7 8 1 7.09 7.05 50.72 o 8 8 1 273.07 291.97 62.11 o 9 8 1 160.88 177.22 60.93 o 10 8 1 45.70 83.86 62.42 o 11 8 1 245.13 197.86 80.13 o 12 8 1 85.89 130.44 109.72 o -12 9 1 34.43 37.30 112.21 o -11 9 1 73.98 63.79 77.60 o -10 9 1 49.03 60.68 63.89 o -9 9 1 7.67 11.76 71.05 o -8 9 1 418.25 390.12 64.36 o -7 9 1 3.31 2.21 52.17 o -6 9 1 74.58 74.74 53.51 o -5 9 1 93.12 66.42 46.61 o -4 9 1 15.98 -5.31 51.47 o -3 9 1 68.96 57.97 44.45 o -2 9 1 466.06 514.65 33.63 o -1 9 1 2471.37 2740.89 54.73 o 0 9 1 51.28 75.44 42.42 o 1 9 1 1334.79 1416.27 48.83 o 2 9 1 2015.84 2180.07 58.20 o 3 9 1 115.68 75.94 49.08 o 4 9 1 56.10 114.25 56.29 o 5 9 1 549.84 471.93 50.80 o 6 9 1 28.92 47.57 46.68 o 7 9 1 782.89 694.23 52.10 o 8 9 1 86.96 75.25 60.20 o 9 9 1 19.29 20.03 62.17 o 10 9 1 114.73 86.05 64.25 o 11 9 1 1.08 -16.82 99.94 o 12 9 1 0.34 -35.83 114.19 o -11 10 1 154.65 135.86 103.19 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