#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/39/2223993.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_2223993_Fobs loop_ _publ_author_name 'Qian, Kun' 'Yan, Zhi-Hong' 'Chen, Zhong-Wen' _publ_section_title ; Bis[4'-(4-cyanophenyl)-2,2':6',2''-terpyridine]cobalt(II) dichloride ; _journal_coeditor_code RZ2368 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1351 _journal_volume 65 _journal_year 2009 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.585 _cell_angle_gamma 90.000 _cell_length_a 13.2576 _cell_length_b 12.3495 _cell_length_c 25.3941 _exptl_crystal_F_000 1636.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file rz2368Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 298.55 _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+1/2, y+1/2, 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 3 1 -31 45.27 45.45 38.08 o 5 1 -31 16.91 30.96 63.40 o 4 2 -31 1.12 48.37 40.84 o 0 0 -30 865.11 823.35 1.88 o 2 0 -30 138.68 160.76 106.63 o 4 0 -30 43.64 165.12 58.49 o 6 0 -30 616.42 691.54 107.57 o -1 1 -30 24.56 61.01 64.67 o 1 1 -30 254.78 225.96 30.60 o 3 1 -30 122.86 112.08 29.40 o 5 1 -30 53.22 104.08 53.90 o 7 1 -30 10.79 68.87 15.71 o 0 2 -30 213.67 189.60 20.95 o 2 2 -30 106.73 125.64 40.71 o 4 2 -30 191.96 206.48 36.45 o 6 2 -30 281.04 247.62 18.59 o 1 3 -30 208.76 256.09 34.37 o 3 3 -30 387.69 383.84 10.68 o 5 3 -30 100.88 96.18 48.02 o 2 4 -30 18.70 164.77 56.89 o 4 4 -30 108.86 197.85 55.69 o -1 1 -29 39.75 37.66 16.07 o 1 1 -29 47.80 65.55 76.50 o 3 1 -29 51.40 153.99 36.86 o 5 1 -29 73.93 97.99 33.13 o 7 1 -29 42.08 59.63 42.96 o 9 1 -29 276.48 268.97 8.77 o -2 2 -29 29.44 133.81 52.49 o 0 2 -29 32.95 60.11 15.37 o 2 2 -29 112.93 128.62 21.64 o 4 2 -29 55.33 48.96 13.42 o 6 2 -29 72.26 107.97 21.79 o 8 2 -29 6.02 45.97 35.11 o -1 3 -29 184.15 215.19 73.26 o 1 3 -29 25.83 71.79 34.37 o 3 3 -29 98.98 95.34 7.71 o 5 3 -29 168.36 155.04 77.91 o 7 3 -29 28.97 40.48 15.71 o 0 4 -29 165.79 169.23 63.72 o 2 4 -29 224.55 231.94 20.53 o 4 4 -29 69.87 61.96 44.43 o 6 4 -29 23.60 27.19 65.20 o 1 5 -29 113.70 159.80 53.73 o 3 5 -29 42.32 117.85 33.31 o 5 5 -29 297.44 333.24 49.38 o -4 0 -28 55.91 67.79 42.25 o -2 0 -28 1276.65 1190.43 93.33 o 0 0 -28 809.46 761.21 52.96 o 2 0 -28 281.74 311.99 19.07 o 4 0 -28 124.24 157.70 36.72 o 6 0 -28 97.91 98.27 114.51 o 8 0 -28 125.43 216.78 59.32 o 10 0 -28 724.21 659.18 58.96 o -3 1 -28 235.62 271.38 37.89 o -1 1 -28 439.37 446.58 33.59 o 1 1 -28 921.97 831.46 18.50 o 3 1 -28 240.01 218.71 51.59 o 5 1 -28 790.24 786.81 34.33 o 7 1 -28 907.02 848.93 35.39 o 9 1 -28 182.87 202.32 13.95 o -2 2 -28 276.41 308.85 43.71 o 0 2 -28 169.59 167.66 21.29 o 2 2 -28 751.53 687.31 26.55 o 4 2 -28 564.52 547.49 27.64 o 6 2 -28 200.59 197.88 15.14 o 8 2 -28 162.49 154.11 6.54 o -3 3 -28 44.94 77.97 53.37 o -1 3 -28 527.04 500.63 47.35 o 1 3 -28 385.35 382.49 10.24 o 3 3 -28 179.51 244.33 69.59 o 5 3 -28 419.33 408.03 49.31 o 7 3 -28 143.74 140.14 48.19 o 9 3 -28 166.65 179.64 52.39 o -2 4 -28 290.91 285.02 52.96 o 0 4 -28 607.79 514.42 72.61 o 2 4 -28 728.21 660.05 8.23 o 4 4 -28 416.54 399.67 31.95 o 6 4 -28 199.58 276.22 37.72 o 8 4 -28 661.25 635.71 24.50 o -1 5 -28 77.71 133.01 57.94 o 1 5 -28 42.92 55.68 37.88 o 3 5 -28 258.30 253.50 62.61 o 5 5 -28 0.06 45.16 43.51 o 7 5 -28 98.94 92.93 36.07 o 0 6 -28 124.32 111.45 58.89 o 2 6 -28 68.26 61.02 11.00 o 4 6 -28 374.69 368.84 55.13 o 6 6 -28 10.92 48.51 36.11 o -5 1 -27 9.09 62.61 94.62 o -3 1 -27 18.97 79.18 38.95 o -1 1 -27 48.69 35.55 11.90 o 1 1 -27 459.00 411.83 20.36 o 3 1 -27 0.70 50.74 44.87 o 5 1 -27 113.79 124.58 47.67 o 7 1 -27 70.45 97.13 55.81 o 9 1 -27 78.12 108.97 11.56 o -4 2 -27 149.15 159.91 21.65 o -2 2 -27 689.60 701.81 18.32 o 0 2 -27 199.28 209.80 12.53 o 2 2 -27 318.97 373.67 48.21 o 4 2 -27 288.34 311.68 40.85 o 6 2 -27 177.56 220.12 18.55 o 8 2 -27 66.88 52.84 12.65 o 10 2 -27 123.57 135.18 5.60 o -3 3 -27 22.16 45.45 39.78 o -1 3 -27 30.16 49.10 53.29 o 1 3 -27 391.23 369.07 82.97 o 3 3 -27 623.43 573.89 28.13 o 5 3 -27 21.78 21.65 1.18 o 7 3 -27 198.88 204.39 21.65 o 9 3 -27 20.75 43.89 18.42 o -4 4 -27 155.17 173.23 32.12 o -2 4 -27 49.28 91.43 11.12 o 0 4 -27 626.74 693.90 52.23 o 2 4 -27 105.13 87.87 15.24 o 4 4 -27 443.70 529.21 54.95 o 6 4 -27 269.28 256.36 28.13 o 8 4 -27 300.52 309.21 33.25 o -3 5 -27 80.18 93.64 20.60 o -1 5 -27 30.52 48.39 68.38 o 1 5 -27 182.90 168.18 11.65 o 3 5 -27 1678.96 1582.23 62.77 o 5 5 -27 15.40 56.03 54.53 o 7 5 -27 204.40 193.77 29.23 o 9 5 -27 57.89 124.06 29.99 o -2 6 -27 82.14 131.83 47.61 o 0 6 -27 308.04 329.43 31.66 o 2 6 -27 91.97 86.32 50.64 o 4 6 -27 357.23 418.39 54.34 o 6 6 -27 236.26 235.19 69.14 o 1 7 -27 246.11 349.36 76.22 o 3 7 -27 154.72 156.47 7.89 o 5 7 -27 206.02 252.23 65.67 o -6 0 -26 531.87 515.24 20.95 o -4 0 -26 1652.18 1573.86 14.48 o -2 0 -26 129.30 150.20 37.20 o 0 0 -26 2174.55 2029.67 23.30 o 2 0 -26 1242.25 1147.90 74.68 o 4 0 -26 1191.64 1189.82 66.21 o 6 0 -26 1174.54 1229.78 68.51 o 8 0 -26 1394.48 1387.56 36.13 o 10 0 -26 445.36 437.01 46.60 o -5 1 -26 523.86 463.68 59.90 o -3 1 -26 286.62 373.25 42.12 o -1 1 -26 306.91 355.20 22.82 o 1 1 -26 384.19 425.84 37.18 o 3 1 -26 658.02 659.45 20.07 o 5 1 -26 683.18 606.82 8.73 o 7 1 -26 116.05 181.46 55.88 o 9 1 -26 790.09 751.07 34.25 o 11 1 -26 193.09 209.73 50.37 o -4 2 -26 473.22 401.39 18.50 o -2 2 -26 160.55 218.62 51.37 o 0 2 -26 747.69 825.89 36.12 o 2 2 -26 767.21 776.78 39.34 o 4 2 -26 686.72 630.13 28.37 o 6 2 -26 1348.56 1299.04 30.66 o 8 2 -26 310.32 352.55 27.65 o 10 2 -26 189.74 202.16 47.55 o -5 3 -26 321.79 355.95 45.96 o -3 3 -26 537.65 506.09 21.42 o -1 3 -26 471.54 439.85 10.36 o 1 3 -26 65.66 57.43 52.37 o 3 3 -26 835.64 809.47 30.92 o 5 3 -26 1379.29 1343.61 7.59 o 7 3 -26 311.55 312.55 34.59 o 9 3 -26 431.61 390.94 19.27 o 11 3 -26 929.21 888.20 30.60 o -4 4 -26 49.20 56.13 15.92 o -2 4 -26 500.80 475.35 42.13 o 0 4 -26 111.80 101.33 10.49 o 2 4 -26 40.50 65.17 39.64 o 4 4 -26 89.94 84.67 32.88 o 6 4 -26 322.51 289.56 22.24 o 8 4 -26 313.78 400.20 44.07 o 10 4 -26 102.84 157.75 51.26 o -3 5 -26 495.78 491.25 33.42 o -1 5 -26 588.36 544.17 21.03 o 1 5 -26 487.24 547.97 66.62 o 3 5 -26 122.42 249.18 55.87 o 5 5 -26 498.26 530.57 64.38 o 7 5 -26 478.14 444.40 38.07 o 9 5 -26 82.88 107.43 15.56 o -2 6 -26 146.68 210.54 36.31 o 0 6 -26 198.77 228.34 69.13 o 2 6 -26 107.56 128.67 88.33 o 4 6 -26 410.74 378.26 17.65 o 6 6 -26 44.39 55.45 11.00 o 8 6 -26 161.64 126.16 16.97 o -1 7 -26 124.85 104.75 14.24 o 1 7 -26 104.00 111.44 60.48 o 3 7 -26 249.84 243.84 34.84 o 5 7 -26 95.21 108.04 62.20 o 7 7 -26 270.36 295.94 52.94 o 0 8 -26 212.33 209.95 16.09 o 2 8 -26 41.10 71.44 44.49 o 4 8 -26 19.54 91.06 30.17 o -5 1 -25 227.58 215.95 5.14 o -3 1 -25 321.16 289.41 4.16 o -1 1 -25 218.24 195.55 30.98 o 1 1 -25 153.25 162.91 12.99 o 3 1 -25 67.18 66.43 13.00 o 5 1 -25 109.68 113.29 5.67 o 7 1 -25 340.99 338.61 14.71 o 9 1 -25 12.04 55.32 35.86 o 11 1 -25 49.79 44.01 46.34 o -6 2 -25 144.35 177.18 10.61 o -4 2 -25 110.15 99.96 37.40 o -2 2 -25 32.71 126.11 40.57 o 0 2 -25 195.87 190.66 26.63 o 2 2 -25 506.79 487.22 17.23 o 4 2 -25 514.43 540.83 55.99 o 6 2 -25 472.90 474.77 6.33 o 8 2 -25 32.64 31.14 5.65 o 10 2 -25 81.21 145.23 46.46 o 12 2 -25 11.74 45.05 20.12 o -5 3 -25 64.61 147.14 70.32 o -3 3 -25 557.44 614.07 78.91 o -1 3 -25 418.96 447.76 47.25 o 1 3 -25 441.33 456.52 42.25 o 3 3 -25 215.86 243.62 41.69 o 5 3 -25 1626.69 1545.96 25.62 o 7 3 -25 551.75 573.07 73.32 o 9 3 -25 31.14 43.59 29.36 o 11 3 -25 344.78 439.22 83.91 o -6 4 -25 12.71 61.79 88.97 o -4 4 -25 421.46 398.67 48.24 o -2 4 -25 428.10 374.87 29.48 o 0 4 -25 133.11 129.85 26.95 o 2 4 -25 357.44 390.24 65.15 o 4 4 -25 124.70 173.62 42.39 o 6 4 -25 231.51 211.24 63.69 o 8 4 -25 137.07 132.04 31.78 o 10 4 -25 269.02 355.67 38.28 o -5 5 -25 175.00 180.78 37.98 o -3 5 -25 426.11 440.64 49.12 o -1 5 -25 792.80 747.61 40.78 o 1 5 -25 274.06 373.48 69.29 o 3 5 -25 38.84 68.69 40.36 o 5 5 -25 461.90 527.45 30.89 o 7 5 -25 319.93 352.84 27.03 o 9 5 -25 107.16 169.24 68.61 o -4 6 -25 1029.94 999.80 41.63 o -2 6 -25 693.01 588.46 40.96 o 0 6 -25 277.92 338.47 40.50 o 2 6 -25 1180.59 1118.97 57.84 o 4 6 -25 631.66 535.48 54.43 o 6 6 -25 88.32 105.27 68.02 o 8 6 -25 565.56 531.79 29.19 o -3 7 -25 214.69 293.09 44.05 o -1 7 -25 318.65 392.25 63.45 o 1 7 -25 398.19 377.45 68.50 o 3 7 -25 387.37 325.00 19.48 o 5 7 -25 463.02 466.40 40.49 o 7 7 -25 395.17 418.68 23.77 o -2 8 -25 175.94 176.54 18.72 o 0 8 -25 269.01 292.18 20.95 o 2 8 -25 388.96 444.39 102.04 o 4 8 -25 1088.33 910.46 66.26 o 6 8 -25 185.91 179.03 16.56 o 1 9 -25 673.84 606.16 25.95 o 3 9 -25 403.18 395.56 32.09 o -6 0 -24 957.73 916.09 48.12 o -4 0 -24 918.30 912.36 69.31 o -2 0 -24 2162.64 2066.47 13.89 o 0 0 -24 123.65 151.94 82.03 o 2 0 -24 73.90 70.86 12.94 o 4 0 -24 482.83 546.64 76.79 o 6 0 -24 2566.67 2608.48 45.40 o 8 0 -24 233.18 245.26 73.79 o 10 0 -24 1182.96 1114.60 30.01 o 12 0 -24 648.97 594.21 19.07 o -7 1 -24 240.81 243.00 49.98 o -5 1 -24 810.74 791.97 30.86 o -3 1 -24 813.28 778.07 20.93 o -1 1 -24 2713.23 2525.76 98.11 o 1 1 -24 286.25 257.78 22.54 o 3 1 -24 475.81 494.72 37.83 o 5 1 -24 555.99 506.28 28.58 o 7 1 -24 2045.98 2189.04 61.61 o 9 1 -24 681.56 631.74 12.04 o 11 1 -24 389.42 324.56 9.30 o -6 2 -24 19.71 24.81 69.78 o -4 2 -24 239.38 320.83 47.55 o -2 2 -24 2036.52 2030.07 110.70 o 0 2 -24 711.22 626.38 24.49 o 2 2 -24 6.59 51.31 30.62 o 4 2 -24 535.79 514.48 37.85 o 6 2 -24 1810.75 1643.81 92.58 o 8 2 -24 355.29 391.47 40.28 o 10 2 -24 429.86 441.13 43.03 o 12 2 -24 461.89 486.27 30.37 o -7 3 -24 13.09 58.05 49.25 o -5 3 -24 122.44 135.60 30.24 o -3 3 -24 176.92 190.60 65.48 o -1 3 -24 67.30 81.86 24.95 o 1 3 -24 2959.74 3078.87 99.45 o 3 3 -24 1519.40 1507.20 90.74 o 5 3 -24 488.24 507.60 25.78 o 7 3 -24 564.18 489.65 21.31 o 9 3 -24 342.97 328.20 23.28 o 11 3 -24 24.68 39.39 38.32 o -6 4 -24 300.31 338.33 47.99 o -4 4 -24 99.37 131.34 26.95 o -2 4 -24 717.65 687.89 35.13 o 0 4 -24 1140.81 1059.21 26.42 o 2 4 -24 1955.72 1958.14 56.37 o 4 4 -24 2377.77 2317.62 45.55 o 6 4 -24 572.26 541.69 58.54 o 8 4 -24 967.48 893.23 19.89 o 10 4 -24 605.15 589.20 31.69 o -5 5 -24 93.25 115.41 8.99 o -3 5 -24 218.01 199.40 23.86 o -1 5 -24 444.56 408.42 29.66 o 1 5 -24 234.64 242.33 25.36 o 3 5 -24 253.54 313.14 48.18 o 5 5 -24 297.52 279.68 33.19 o 7 5 -24 514.50 509.51 27.01 o 9 5 -24 368.19 400.85 40.92 o 11 5 -24 308.91 297.52 22.71 o -4 6 -24 26.50 84.16 33.25 o -2 6 -24 183.49 289.24 134.75 o 0 6 -24 32.84 36.44 22.63 o 2 6 -24 555.92 534.26 69.64 o 4 6 -24 380.80 437.15 67.44 o 6 6 -24 326.20 354.91 47.33 o 8 6 -24 275.87 320.07 69.39 o 10 6 -24 85.74 140.36 40.41 o -3 7 -24 15.19 54.81 32.74 o -1 7 -24 95.29 94.26 8.92 o 1 7 -24 14.92 15.64 16.54 o 3 7 -24 98.62 140.02 57.55 o 5 7 -24 57.35 58.48 11.04 o 7 7 -24 159.18 136.78 23.18 o 9 7 -24 187.75 236.99 75.67 o -2 8 -24 65.32 81.59 12.36 o 0 8 -24 362.52 369.13 63.09 o 2 8 -24 234.81 200.54 30.13 o 4 8 -24 76.45 127.87 37.26 o 6 8 -24 239.10 259.56 37.25 o 8 8 -24 33.22 25.42 62.70 o -1 9 -24 23.90 47.39 32.72 o 1 9 -24 149.87 155.84 18.59 o 3 9 -24 21.24 70.71 38.41 o 5 9 -24 79.73 101.39 63.16 o -7 1 -23 254.08 245.99 52.90 o -5 1 -23 222.48 236.31 39.12 o -3 1 -23 117.75 121.22 16.60 o -1 1 -23 222.36 225.87 18.24 o 1 1 -23 707.75 814.49 47.64 o 3 1 -23 217.47 298.41 33.45 o 5 1 -23 128.65 108.11 9.14 o 7 1 -23 124.87 126.38 8.58 o 9 1 -23 40.81 43.54 26.27 o 11 1 -23 3.45 0.36 4.57 o 13 1 -23 51.18 72.00 15.36 o -8 2 -23 387.44 338.31 17.38 o -6 2 -23 738.62 666.57 43.81 o -4 2 -23 207.37 186.58 23.15 o -2 2 -23 952.22 959.85 23.67 o 0 2 -23 1353.61 1375.53 30.35 o 2 2 -23 987.49 985.74 32.14 o 4 2 -23 240.84 256.88 16.25 o 6 2 -23 425.20 417.71 59.69 o 8 2 -23 338.16 324.34 16.94 o 10 2 -23 96.10 133.36 55.53 o 12 2 -23 282.05 271.70 24.19 o -7 3 -23 391.68 432.65 71.23 o -5 3 -23 103.97 175.51 53.97 o -3 3 -23 104.19 110.91 20.18 o -1 3 -23 6.84 63.00 37.78 o 1 3 -23 338.95 346.59 10.71 o 3 3 -23 80.02 108.71 10.23 o 5 3 -23 59.95 137.50 29.91 o 7 3 -23 32.15 54.16 53.84 o 9 3 -23 158.87 192.56 11.81 o 11 3 -23 150.74 164.03 23.56 o -6 4 -23 50.64 119.04 43.19 o -4 4 -23 460.36 407.01 49.75 o -2 4 -23 152.58 201.63 41.43 o 0 4 -23 141.53 258.07 42.44 o 2 4 -23 919.34 921.77 35.89 o 4 4 -23 1953.44 2178.55 95.56 o 6 4 -23 973.83 904.78 16.95 o 8 4 -23 817.78 794.35 38.16 o 10 4 -23 6.59 84.22 25.29 o 12 4 -23 88.29 157.58 21.74 o -7 5 -23 26.48 83.44 30.84 o -5 5 -23 50.57 205.28 72.26 o -3 5 -23 682.14 720.32 58.16 o -1 5 -23 813.27 801.65 39.78 o 1 5 -23 225.67 211.76 18.12 o 3 5 -23 923.94 864.07 19.87 o 5 5 -23 1021.69 1036.07 17.10 o 7 5 -23 350.57 342.65 17.79 o 9 5 -23 692.75 689.29 28.72 o 11 5 -23 433.64 476.04 43.30 o -6 6 -23 78.58 71.38 23.89 o -4 6 -23 296.00 359.69 44.15 o -2 6 -23 511.18 557.87 71.56 o 0 6 -23 377.70 379.51 41.83 o 2 6 -23 786.52 736.39 43.08 o 4 6 -23 269.51 326.16 73.30 o 6 6 -23 455.59 503.63 38.85 o 8 6 -23 900.22 872.55 52.02 o 10 6 -23 22.79 106.21 63.50 o -5 7 -23 34.17 67.46 43.57 o -3 7 -23 815.94 785.09 21.45 o -1 7 -23 558.91 514.91 16.85 o 1 7 -23 286.02 426.82 78.52 o 3 7 -23 2061.08 1914.79 123.46 o 5 7 -23 477.08 461.67 19.83 o 7 7 -23 217.93 233.70 26.19 o 9 7 -23 976.61 977.98 68.86 o -4 8 -23 151.04 200.40 26.67 o -2 8 -23 255.24 318.72 50.45 o 0 8 -23 532.53 639.89 61.60 o 2 8 -23 447.84 433.45 86.74 o 4 8 -23 982.05 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