#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:24:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181232 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/10/2231072.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_2231072_Fobs loop_ _publ_author_name 'Semenaka, Valentyna V.' 'Nesterova, Oksana V.' 'Kokozay, Volodymyr N.' 'Zybatyuk, Roman I.' 'Shishkin, Oleg V.' _publ_section_title ; Diammine(2,2'-bipyridine)bis(thiocyanato-\kN)cobalt(III) diamminetetrakis(thiocyanato-\kN)chromate(III) acetonitrile disolvate ; _journal_coeditor_code FF2017 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1021 _journal_page_last m1022 _journal_volume 67 _journal_year 2011 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.592 _cell_angle_gamma 90.000 _cell_length_a 13.2923 _cell_length_b 10.7155 _cell_length_c 13.8745 _exptl_crystal_F_000 781.78 _reflns_d_resolution_high 0.6701 _cod_data_source_file ff2017Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' koko179 in P2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.57 _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, -z+1/2' '-x, -y, -z' 'x, -y, 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 15 0 -16 283.95 250.54 46.54 o 13 0 -14 248.77 161.05 35.55 o 11 0 -12 949.40 1089.35 72.19 o 9 0 -10 77.35 58.86 27.20 o 7 0 -8 321.24 326.38 68.86 o 5 0 -6 2243.88 2394.65 55.64 o 3 0 -4 750.74 742.70 15.32 o 1 0 -2 24.37 25.07 12.44 o 2 0 0 7514.65 7855.70 92.79 o 3 0 0 1210.56 1252.61 27.43 o 4 0 0 1788.69 2025.27 44.96 o 5 0 0 132.61 139.38 17.64 o 6 0 0 306.55 391.94 20.63 o 7 0 0 2731.94 2841.67 59.53 o 8 0 0 10692.84 10807.59 154.60 o 9 0 0 1288.99 1293.36 70.72 o 10 0 0 785.43 790.48 79.88 o 11 0 0 67.95 69.65 32.33 o 12 0 0 283.96 372.74 45.83 o 13 0 0 418.45 503.19 52.52 o 14 0 0 530.33 557.07 57.99 o 15 0 0 673.63 741.35 69.83 o 16 0 0 364.70 433.09 62.29 o 2 1 0 8143.69 8730.44 72.49 o 3 1 0 536.53 602.63 24.00 o 4 1 0 96.91 155.55 5.85 o 5 1 0 887.55 951.11 33.42 o 6 1 0 2747.33 2509.89 30.16 o 7 1 0 837.83 857.00 18.00 o 8 1 0 1022.84 924.74 47.53 o 9 1 0 418.20 418.51 31.51 o 10 1 0 2129.71 2216.21 57.35 o 11 1 0 154.91 148.88 16.85 o 12 1 0 721.70 776.83 38.75 o 13 1 0 141.04 130.26 23.65 o 14 1 0 518.37 463.18 40.47 o 15 1 0 11.62 -3.92 29.30 o 16 1 0 126.48 149.02 29.41 o 17 1 0 0.85 -22.51 31.41 o 0 2 0 1166.29 1311.04 24.58 o 1 2 0 3049.46 3209.24 49.47 o 2 2 0 674.21 664.28 14.17 o 3 2 0 322.50 355.62 10.45 o 4 2 0 3627.01 3681.16 39.04 o 5 2 0 518.83 559.72 10.50 o 6 2 0 215.07 189.99 6.95 o 7 2 0 1285.40 1318.86 30.60 o 8 2 0 876.97 816.32 32.11 o 9 2 0 614.21 638.95 18.00 o 10 2 0 406.48 389.90 27.96 o 11 2 0 148.07 146.25 17.88 o 12 2 0 767.91 647.95 42.29 o 13 2 0 8.51 -0.55 13.80 o 14 2 0 49.85 15.89 16.39 o 15 2 0 23.79 40.25 19.88 o 16 2 0 38.81 19.22 20.10 o 0 3 0 21257.86 21280.71 428.75 o 1 3 0 1017.71 1067.95 21.18 o 2 3 0 775.37 900.53 23.94 o 3 3 0 2488.43 2649.51 43.04 o 4 3 0 1420.67 1383.39 22.30 o 5 3 0 1081.74 1070.99 21.02 o 6 3 0 100.89 81.59 5.74 o 7 3 0 1688.15 1655.58 28.93 o 8 3 0 4906.47 5009.53 57.76 o 9 3 0 295.10 274.95 15.40 o 10 3 0 657.95 676.67 31.82 o 11 3 0 310.22 303.03 22.96 o 12 3 0 102.50 90.93 17.03 o 13 3 0 44.79 39.59 14.12 o 14 3 0 475.54 498.46 32.93 o 15 3 0 187.67 152.42 41.06 o 16 3 0 355.62 254.34 51.59 o 0 4 0 1668.79 1603.62 53.42 o 1 4 0 353.56 344.30 8.89 o 2 4 0 1764.98 1611.81 24.52 o 3 4 0 1429.94 1412.26 26.78 o 4 4 0 6786.75 6872.05 63.60 o 5 4 0 220.40 231.78 12.62 o 6 4 0 10008.00 10304.37 93.16 o 7 4 0 299.06 309.99 9.79 o 8 4 0 1374.59 1406.51 30.26 o 9 4 0 720.97 710.97 22.61 o 10 4 0 416.33 422.41 27.36 o 11 4 0 434.92 401.13 23.45 o 12 4 0 2139.82 2252.80 61.15 o 13 4 0 309.72 342.27 36.34 o 14 4 0 1146.14 1128.18 61.03 o 15 4 0 27.45 -2.67 29.01 o 0 5 0 64.48 36.72 13.89 o 1 5 0 170.96 182.90 7.45 o 2 5 0 6712.35 6287.19 61.57 o 3 5 0 181.25 194.59 10.34 o 4 5 0 929.70 838.93 15.86 o 5 5 0 65.81 72.97 7.24 o 6 5 0 4232.16 4217.47 56.86 o 7 5 0 1864.98 1856.88 33.57 o 8 5 0 64.27 73.32 11.12 o 9 5 0 176.69 163.29 12.71 o 10 5 0 920.85 964.48 27.57 o 11 5 0 31.56 46.30 17.06 o 12 5 0 2382.71 2472.59 71.23 o 13 5 0 165.05 136.40 26.17 o 14 5 0 494.65 500.13 42.76 o 15 5 0 78.29 54.93 36.40 o 0 6 0 181.17 211.31 13.33 o 1 6 0 1114.46 1102.80 19.18 o 2 6 0 584.39 581.99 18.50 o 3 6 0 526.19 542.35 17.34 o 4 6 0 367.72 345.53 14.88 o 5 6 0 201.14 192.22 8.31 o 6 6 0 273.69 276.49 11.69 o 7 6 0 29.05 41.15 9.82 o 8 6 0 152.54 128.46 14.06 o 9 6 0 641.44 619.93 33.32 o 10 6 0 543.99 550.73 26.26 o 11 6 0 76.59 65.13 18.16 o 12 6 0 470.62 530.32 35.27 o 13 6 0 85.60 37.39 38.47 o 14 6 0 81.42 107.86 39.88 o 0 7 0 99.88 144.08 13.02 o 1 7 0 36.73 31.33 5.23 o 2 7 0 278.21 276.10 16.27 o 3 7 0 1483.84 1450.58 29.22 o 4 7 0 3329.99 3134.18 46.91 o 5 7 0 1255.55 1208.46 29.37 o 6 7 0 38.17 33.87 9.90 o 7 7 0 97.88 82.96 11.44 o 8 7 0 159.87 146.67 14.23 o 9 7 0 88.24 92.79 14.75 o 10 7 0 220.94 212.95 17.42 o 11 7 0 308.04 297.41 23.70 o 12 7 0 424.48 412.56 29.27 o 13 7 0 46.98 45.77 20.29 o 14 7 0 13.97 -18.20 22.75 o 0 8 0 433.16 429.39 21.78 o 1 8 0 1488.24 1487.26 32.30 o 2 8 0 12788.80 12412.66 125.32 o 3 8 0 102.04 103.06 11.87 o 4 8 0 83.04 91.97 11.59 o 5 8 0 1344.21 1340.02 31.95 o 6 8 0 1811.84 1823.32 39.36 o 7 8 0 158.80 155.59 14.37 o 8 8 0 42.84 41.38 10.60 o 9 8 0 503.92 500.91 23.96 o 10 8 0 782.12 777.84 40.23 o 11 8 0 336.34 298.40 29.08 o 12 8 0 301.31 267.99 28.27 o 13 8 0 198.11 198.69 28.21 o 14 8 0 89.81 125.99 54.17 o 0 9 0 5257.52 5199.61 107.66 o 1 9 0 2545.29 2568.31 61.08 o 2 9 0 100.92 86.96 10.88 o 3 9 0 26.42 13.78 8.61 o 4 9 0 400.69 406.16 20.60 o 5 9 0 271.52 274.53 17.83 o 6 9 0 480.69 483.11 23.74 o 7 9 0 330.72 305.52 20.51 o 8 9 0 1336.40 1321.49 69.43 o 9 9 0 535.38 552.50 37.78 o 10 9 0 199.25 156.39 22.56 o 11 9 0 10.50 16.39 16.95 o 12 9 0 466.56 493.16 44.90 o 13 9 0 60.01 30.82 20.57 o 0 10 0 1036.93 1017.12 47.82 o 1 10 0 17.73 11.04 19.88 o 2 10 0 223.91 215.91 29.30 o 3 10 0 270.70 311.58 23.48 o 4 10 0 23.76 30.10 10.35 o 5 10 0 403.17 419.09 22.59 o 6 10 0 86.01 81.25 13.12 o 7 10 0 46.49 52.04 13.68 o 8 10 0 123.83 137.50 16.22 o 9 10 0 206.72 169.21 19.31 o 10 10 0 251.17 223.43 21.97 o 11 10 0 182.28 162.23 25.20 o 12 10 0 69.48 62.86 20.02 o 0 11 0 1309.20 1291.07 56.05 o 1 11 0 60.10 61.11 13.08 o 2 11 0 444.27 479.84 25.69 o 3 11 0 102.62 97.73 16.89 o 4 11 0 5.51 -11.31 14.12 o 5 11 0 424.46 424.04 29.86 o 6 11 0 605.32 601.13 35.11 o 7 11 0 17.13 42.80 16.90 o 8 11 0 26.99 17.23 13.48 o 9 11 0 553.59 539.88 33.66 o 10 11 0 144.69 129.51 19.52 o 11 11 0 104.63 70.52 24.14 o 12 11 0 103.14 96.49 38.79 o 0 12 0 503.35 425.29 52.64 o 1 12 0 348.69 381.70 24.08 o 2 12 0 117.73 136.27 24.10 o 3 12 0 81.56 54.84 15.06 o 4 12 0 263.77 231.84 23.25 o 5 12 0 107.42 125.22 21.18 o 6 12 0 630.09 656.06 37.77 o 7 12 0 964.57 977.41 47.76 o 8 12 0 1081.63 1174.71 53.02 o 9 12 0 216.41 265.78 29.21 o 10 12 0 168.22 171.00 26.75 o 0 13 0 1477.29 1494.94 65.49 o 1 13 0 13.64 6.61 15.63 o 2 13 0 7.69 19.78 13.87 o 3 13 0 261.42 296.02 24.28 o 4 13 0 199.40 200.13 20.75 o 5 13 0 426.68 504.36 30.64 o 6 13 0 125.79 120.15 22.42 o 7 13 0 263.21 269.22 37.42 o 8 13 0 613.75 584.32 40.52 o 9 13 0 53.79 25.07 23.41 o 0 14 0 144.27 154.37 38.99 o 1 14 0 256.77 268.96 26.83 o 2 14 0 36.54 39.23 16.45 o 3 14 0 232.58 198.89 22.60 o 4 14 0 0.62 -3.54 15.26 o 5 14 0 4.02 -6.23 15.05 o 6 14 0 49.88 36.15 22.64 o 7 14 0 117.75 141.69 25.51 o 4 15 0 66.54 85.35 34.36 o 5 15 0 28.20 -13.25 30.55 o -17 1 1 22.51 -10.56 27.98 o -16 1 1 251.66 253.97 49.21 o -15 1 1 22.78 15.24 19.32 o -14 1 1 509.99 468.23 41.13 o -13 1 1 210.11 185.85 21.08 o -12 1 1 377.06 410.22 26.36 o -11 1 1 57.88 55.88 10.88 o -10 1 1 380.45 349.42 18.11 o -9 1 1 190.06 182.37 13.79 o -8 1 1 2073.51 2050.81 42.72 o -7 1 1 99.61 103.07 6.67 o -6 1 1 11325.16 11119.88 81.25 o -5 1 1 1410.38 1542.66 22.77 o -4 1 1 362.69 357.21 14.01 o -3 1 1 2737.47 3056.82 37.29 o -2 1 1 5621.23 5884.83 73.29 o 1 1 1 603.47 657.58 10.75 o 2 1 1 20164.45 21348.92 146.15 o -3 0 2 8292.66 9940.69 158.19 o -5 0 4 1241.47 1394.54 80.86 o -7 0 6 885.56 881.71 117.67 o -9 0 8 197.59 172.95 19.11 o -11 0 10 333.78 349.76 27.42 o -13 0 12 5.38 -18.11 23.81 o -15 0 14 4.11 -2.96 23.39 o -17 0 16 14.36 33.34 33.98 o 3 1 1 177.61 163.43 6.35 o 4 1 1 483.64 453.09 14.24 o 5 1 1 127.09 140.45 7.26 o 6 1 1 319.37 290.57 10.40 o 7 1 1 85.49 87.97 7.65 o 8 1 1 1048.33 1051.06 24.74 o 9 1 1 47.54 50.33 9.78 o 10 1 1 932.41 911.24 34.70 o 11 1 1 121.67 122.72 16.92 o 12 1 1 911.39 911.06 109.42 o 13 1 1 10.57 3.70 16.93 o 14 1 1 81.88 37.62 36.68 o 15 1 1 54.36 39.03 22.86 o 16 1 1 137.98 102.57 26.82 o -17 2 1 2.02 4.38 27.06 o -16 2 1 358.28 389.82 80.03 o -15 2 1 114.38 103.41 23.63 o -14 2 1 1837.01 1995.07 89.49 o -13 2 1 550.37 512.30 32.01 o -12 2 1 842.58 883.75 37.67 o -11 2 1 145.88 126.87 17.40 o -10 2 1 905.19 935.64 27.57 o -9 2 1 681.76 647.83 23.10 o -8 2 1 750.82 734.96 15.15 o -7 2 1 847.68 836.81 16.92 o -6 2 1 15685.81 15633.26 120.18 o -5 2 1 901.90 939.58 29.12 o -4 2 1 453.39 424.94 14.94 o -3 2 1 11464.73 11731.12 164.30 o -2 2 1 11791.40 11908.96 139.06 o -1 2 1 3429.45 3459.14 38.05 o 0 2 1 242.78 202.93 5.90 o 1 2 1 3829.20 3869.18 41.80 o 2 2 1 32536.01 34315.43 208.81 o 3 2 1 532.76 513.19 9.84 o 4 2 1 24.14 22.35 4.14 o 5 2 1 2172.23 2218.51 26.41 o 6 2 1 1996.79 1860.72 32.59 o 7 2 1 35.36 21.02 5.95 o 8 2 1 3073.07 3190.45 40.83 o 9 2 1 376.40 383.91 16.82 o 10 2 1 3388.55 3448.23 70.46 o 11 2 1 409.71 398.30 25.89 o 12 2 1 642.32 662.05 33.59 o 13 2 1 257.99 219.22 27.91 o 14 2 1 361.68 369.42 37.04 o 15 2 1 75.04 27.96 20.11 o -16 3 1 195.74 143.15 40.35 o -15 3 1 35.36 18.23 18.71 o -14 3 1 305.62 299.10 26.86 o -13 3 1 596.50 549.40 32.06 o -12 3 1 812.15 848.67 37.47 o -11 3 1 353.85 329.51 24.34 o -10 3 1 865.88 813.73 30.67 o -9 3 1 452.97 455.99 15.17 o -8 3 1 4864.40 4760.81 46.71 o -7 3 1 1789.19 1871.57 29.79 o -6 3 1 3.68 13.08 6.74 o -5 3 1 1456.93 1471.78 27.69 o -4 3 1 13209.54 13630.91 119.69 o -3 3 1 1790.92 1816.84 32.25 o -2 3 1 644.37 638.15 38.18 o -1 3 1 979.78 1063.71 17.64 o 0 3 1 7833.27 7899.60 91.84 o 1 3 1 960.28 1086.47 26.60 o 2 3 1 900.34 968.75 17.99 o 3 3 1 3194.26 3394.90 38.75 o 4 3 1 13276.82 13155.00 105.04 o 5 3 1 970.49 888.54 30.78 o 6 3 1 4224.30 4059.39 40.83 o 7 3 1 1180.00 1186.79 20.55 o 8 3 1 2432.67 2339.92 39.83 o 9 3 1 1745.40 1720.95 35.24 o 10 3 1 83.18 86.00 11.37 o 11 3 1 218.31 224.89 19.20 o 12 3 1 320.91 334.62 25.52 o 13 3 1 44.07 17.97 19.76 o 14 3 1 810.48 814.16 51.69 o 15 3 1 126.46 133.82 42.89 o -16 4 1 236.70 245.01 51.32 o -15 4 1 76.95 51.21 24.22 o -14 4 1 215.45 184.64 28.90 o -13 4 1 198.77 188.33 21.85 o -12 4 1 144.16 112.29 26.45 o -11 4 1 65.49 60.60 17.98 o -10 4 1 874.97 873.63 25.86 o -9 4 1 1226.83 1171.82 28.63 o -8 4 1 585.42 591.09 17.63 o -7 4 1 1139.09 1221.17 26.09 o -6 4 1 302.53 312.67 15.02 o -5 4 1 522.01 527.50 18.26 o -4 4 1 117.28 99.29 9.19 o -3 4 1 2602.35 2750.66 38.45 o -2 4 1 3869.95 3829.51 44.70 o -1 4 1 314.33 318.19 11.93 o 0 4 1 0.17 9.35 3.51 o 1 4 1 1109.94 1121.42 25.06 o 2 4 1 999.82 1111.82 20.93 o 3 4 1 835.02 893.60 15.33 o 4 4 1 493.72 501.06 12.91 o 5 4 1 219.34 230.22 10.95 o 6 4 1 3306.33 3239.39 49.55 o 7 4 1 387.83 388.19 16.10 o 8 4 1 408.57 420.37 17.66 o 9 4 1 560.82 575.73 21.12 o 10 4 1 460.03 471.50 19.97 o 11 4 1 61.25 41.50 14.61 o 12 4 1 336.23 387.63 33.78 o 13 4 1 19.68 3.11 26.16 o 14 4 1 506.76 407.89 56.63 o 15 4 1 112.57 110.76 38.08 o -16 5 1 96.04 102.18 40.65 o -15 5 1 82.71 110.65 31.96 o -14 5 1 498.02 455.10 41.67 o -13 5 1 111.90 88.38 42.11 o -12 5 1 217.10 210.29 34.76 o -11 5 1 32.31 11.83 17.60 o -10 5 1 601.83 614.82 22.50 o -9 5 1 1366.38 1369.94 38.56 o -8 5 1 214.97 219.17 13.07 o -7 5 1 684.47 653.49 19.75 o -6 5 1 5378.26 5501.61 60.26 o -5 5 1 926.06 1010.16 26.03 o -4 5 1 434.34 453.60 15.21 o -3 5 1 141.04 155.79 9.49 o -2 5 1 4306.37 4108.83 49.59 o -1 5 1 161.18 176.80 7.92 o 0 5 1 3.61 7.67 3.79 o 1 5 1 456.23 456.83 17.10 o 2 5 1 4723.15 4594.77 65.27 o 3 5 1 764.95 705.94 18.95 o 4 5 1 56.64 65.42 8.38 o 5 5 1 3748.25 3839.88 43.24 o 6 5 1 3785.53 3816.15 52.22 o 7 5 1 178.48 188.13 13.57 o 8 5 1 236.57 252.50 14.22 o 9 5 1 449.72 418.22 18.50 o 10 5 1 521.71 518.87 26.03 o 11 5 1 98.74 72.03 16.36 o 12 5 1 321.35 334.70 37.16 o 13 5 1 234.89 302.03 62.65 o 14 5 1 28.60 36.26 31.17 o -15 6 1 100.63 97.95 27.03 o -14 6 1 201.12 180.61 30.56 o -13 6 1 116.22 138.74 28.44 o -12 6 1 765.36 836.13 43.23 o -11 6 1 401.50 409.17 29.74 o -10 6 1 790.45 767.87 29.79 o -9 6 1 297.47 316.59 23.33 o -8 6 1 2667.28 2641.91 51.51 o -7 6 1 270.20 253.21 13.12 o -6 6 1 218.45 222.69 10.79 o -5 6 1 652.33 606.91 15.25 o -4 6 1 6753.07 6578.61 69.58 o -3 6 1 380.27 368.93 14.10 o -2 6 1 2577.69 2554.80 38.68 o -1 6 1 1111.91 1097.64 19.45 o 0 6 1 15875.17 15231.16 117.65 o 1 6 1 665.47 627.31 21.48 o 2 6 1 809.44 850.49 26.40 o 3 6 1 20.85 14.62 7.82 o 4 6 1 2282.10 2000.34 35.79 o 5 6 1 289.74 296.26 15.14 o 6 6 1 1855.22 1809.38 36.77 o 7 6 1 1734.73 1667.00 36.56 o 8 6 1 2199.11 2183.11 51.71 o 9 6 1 820.85 747.83 27.26 o 10 6 1 104.84 113.84 15.31 o 11 6 1 178.40 151.40 26.22 o 12 6 1 538.42 456.55 43.72 o 13 6 1 53.34 24.65 20.58 o 14 6 1 1396.89 1409.02 77.54 o -14 7 1 186.71 132.07 30.12 o -13 7 1 45.48 66.79 20.94 o -12 7 1 327.59 344.67 29.97 o -11 7 1 110.68 84.49 16.43 o -10 7 1 1580.68 1501.18 56.66 o -9 7 1 123.94 126.44 14.15 o -8 7 1 2042.78 2030.89 42.18 o -7 7 1 1281.55 1289.09 32.42 o -6 7 1 98.78 142.40 17.52 o -5 7 1 956.21 961.51 25.70 o -4 7 1 2031.20 1982.38 35.58 o -3 7 1 207.48 230.27 12.58 o -2 7 1 4490.30 4515.36 57.92 o -1 7 1 38.50 38.62 5.85 o 0 7 1 5125.46 5143.39 53.81 o 1 7 1 1327.17 1311.59 34.37 o 2 7 1 1006.87 1005.26 30.58 o 3 7 1 919.40 830.66 25.53 o 4 7 1 1218.95 1221.58 31.98 o 5 7 1 110.40 122.55 12.73 o 6 7 1 1107.42 1071.34 33.18 o 7 7 1 102.59 75.77 12.52 o 8 7 1 957.91 959.03 33.41 o 9 7 1 521.22 516.85 34.23 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