#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:21 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180933 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/13/2201321.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_2201321_Fobs loop_ _publ_author_name 'Almeida Paz, Filipe A.' 'Bond, Andrew D.' 'Khimyak, Yaroslav Z.' 'Klinowski, Jacek' _publ_section_title ; A one-dimensional Co^II^ coordination polymer exhibiting an unusual conformation for 1,2-bis(4-pyridyl)ethane ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m691 _journal_page_last m693 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 88.463 _cell_angle_beta 77.165 _cell_angle_gamma 68.056 _cell_length_a 6.3586 _cell_length_b 7.0047 _cell_length_c 13.5290 _exptl_crystal_F_000 275.00 _reflns_d_resolution_high 0.9350 _cod_data_source_file bt6210Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' jk0122 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.89 _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' 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 1 0 0 9604.94 4099.73 205.59 o 2 0 0 423.67 439.45 19.29 o 3 0 0 80.02 77.66 5.94 o 4 0 0 105.76 98.62 7.23 o 5 0 0 165.41 169.30 11.62 o 6 0 0 3.05 8.36 13.07 o -5 1 0 151.49 138.24 11.26 o -4 1 0 57.45 38.30 15.21 o -3 1 0 114.88 112.07 6.14 o -2 1 0 1080.87 1073.35 33.84 o -1 1 0 1360.11 1328.04 45.72 o 1 1 0 447.78 322.03 88.68 o 2 1 0 129.49 142.43 6.64 o 3 1 0 248.78 236.72 21.10 o 4 1 0 685.14 684.29 24.59 o 5 1 0 377.76 373.35 18.17 o 6 1 0 7.87 -5.53 7.54 o -5 2 0 172.75 155.17 12.61 o -4 2 0 539.50 515.21 41.60 o -3 2 0 11.31 18.32 7.24 o -2 2 0 847.59 894.35 25.73 o -1 2 0 978.48 977.73 31.37 o 0 2 0 8149.44 8032.60 187.29 o 1 2 0 16872.20 16053.46 493.70 o 2 2 0 2364.99 2421.67 110.00 o 3 2 0 80.49 79.02 5.37 o 4 2 0 50.07 55.31 15.90 o 5 2 0 6.95 14.37 5.75 o 6 2 0 5.86 10.22 6.70 o -4 3 0 253.61 497.63 43.21 o -3 3 0 243.82 224.79 18.23 o -2 3 0 80.32 80.17 6.05 o -1 3 0 452.23 460.61 14.27 o 0 3 0 406.89 389.31 11.23 o 1 3 0 4.97 1.18 1.89 o 2 3 0 425.54 411.06 11.82 o 3 3 0 714.38 702.61 21.80 o 4 3 0 151.94 145.56 23.26 o 5 3 0 86.51 334.75 106.98 o 6 3 0 166.34 168.09 13.77 o -3 4 0 61.43 61.03 7.58 o -2 4 0 72.38 79.18 5.73 o -1 4 0 49.47 45.19 3.59 o 0 4 0 879.95 931.36 29.99 o 1 4 0 5936.18 6431.84 180.85 o 2 4 0 2421.69 2630.53 98.53 o 3 4 0 48.91 47.00 3.53 o 4 4 0 29.20 40.20 5.33 o 5 4 0 61.29 65.27 7.23 o 6 4 0 27.15 13.15 6.91 o -2 5 0 105.49 104.98 8.10 o -1 5 0 67.01 70.33 8.80 o 0 5 0 133.18 124.34 6.16 o 1 5 0 208.50 214.94 9.56 o 2 5 0 85.73 81.24 5.15 o 3 5 0 2.04 3.44 3.42 o 4 5 0 54.79 51.61 4.62 o 5 5 0 357.96 354.27 22.23 o 6 5 0 245.72 212.37 27.90 o -1 6 0 198.16 205.18 10.59 o 0 6 0 153.74 159.86 8.09 o 1 6 0 291.29 307.60 17.68 o 2 6 0 892.40 868.01 35.89 o 3 6 0 259.69 269.02 14.52 o 4 6 0 26.20 25.15 4.34 o 5 6 0 81.88 78.08 6.41 o 1 7 0 0.25 3.66 4.81 o 2 7 0 0.29 10.27 5.30 o 3 7 0 127.22 132.96 8.83 o 4 7 0 70.14 120.13 612.21 o -4 -7 1 140.19 127.34 18.98 o -3 -7 1 204.37 197.86 18.56 o -2 -7 1 44.24 48.74 7.39 o -1 -7 1 1.88 -2.92 4.79 o -5 -6 1 197.01 182.30 13.12 o -4 -6 1 83.18 91.50 8.99 o -3 -6 1 17.74 14.52 4.95 o -2 -6 1 403.69 374.11 15.50 o -1 -6 1 515.07 489.09 19.88 o 0 -6 1 57.91 55.76 4.82 o 1 -6 1 220.55 232.45 12.81 o -6 -5 1 62.72 54.36 14.08 o -5 -5 1 320.02 296.76 15.36 o -4 -5 1 196.05 183.91 9.81 o -3 -5 1 18.77 10.94 4.43 o -2 -5 1 227.48 208.03 8.67 o -1 -5 1 391.28 386.56 14.02 o 0 -5 1 7.14 8.86 3.42 o 1 -5 1 25.67 23.60 4.10 o 2 -5 1 208.68 189.34 9.51 o -6 -4 1 1502.77 1555.29 121.10 o -5 -4 1 701.26 712.95 43.53 o -4 -4 1 104.18 104.29 5.70 o -3 -4 1 125.23 131.67 6.68 o -2 -4 1 4.59 8.83 2.43 o -1 -4 1 847.59 963.06 24.11 o 0 -4 1 9.93 28.72 6.23 o 1 -4 1 277.89 266.02 11.45 o 2 -4 1 80.82 73.17 5.84 o 3 -4 1 81.85 84.51 6.67 o -6 -3 1 109.04 94.48 23.87 o -5 -3 1 54.31 60.44 10.75 o -4 -3 1 249.81 251.56 14.22 o -3 -3 1 706.24 738.04 32.44 o -2 -3 1 593.14 588.02 20.68 o -1 -3 1 433.78 425.79 10.96 o 0 -3 1 157.61 152.75 6.05 o 1 -3 1 36.31 31.71 2.98 o 2 -3 1 185.35 196.33 7.86 o 3 -3 1 388.08 396.79 17.42 o 4 -3 1 132.26 131.20 11.12 o -6 -2 1 1095.44 1101.63 51.00 o -5 -2 1 2450.69 2568.68 123.03 o -4 -2 1 422.71 442.60 21.70 o -3 -2 1 113.60 117.21 19.76 o -2 -2 1 1657.68 1584.64 58.02 o -1 -2 1 283.19 296.88 7.24 o 0 -2 1 5944.39 5782.77 138.74 o 1 -2 1 582.91 541.54 14.94 o 2 -2 1 2778.18 2787.39 78.21 o 3 -2 1 97.78 92.92 7.14 o 4 -2 1 13.29 17.36 9.01 o 5 -2 1 56.18 58.03 8.29 o -6 -1 1 6.12 -7.68 8.80 o -5 -1 1 84.03 76.42 7.58 o -4 -1 1 922.12 968.32 50.03 o -3 -1 1 1036.75 1081.68 40.07 o -2 -1 1 10.43 13.62 3.67 o -1 -1 1 321.82 334.95 10.10 o 1 -1 1 252.33 239.73 8.12 o 2 -1 1 718.75 671.60 26.80 o 3 -1 1 545.77 533.44 30.92 o 4 -1 1 55.11 65.24 6.88 o 5 -1 1 42.84 46.36 16.88 o -6 0 1 186.36 231.63 62.89 o -5 0 1 1958.38 1972.93 98.79 o -4 0 1 2722.55 2663.35 106.69 o -3 0 1 147.00 147.96 8.12 o -2 0 1 293.17 298.55 26.60 o -1 0 1 1093.68 1041.77 36.13 o 1 0 1 36.28 21.59 3.13 o 2 0 1 307.82 323.36 13.56 o 3 0 1 632.26 681.01 28.86 o 4 0 1 175.99 161.83 19.82 o 5 0 1 5.14 3.93 20.78 o 6 0 1 2.40 32.61 182.97 o -5 1 1 90.07 86.54 11.04 o -4 1 1 0.59 10.02 6.14 o -3 1 1 286.31 262.05 11.14 o -2 1 1 1619.71 1594.23 47.88 o -1 1 1 602.53 619.49 26.47 o 0 1 1 991.51 60.65 71.50 o 1 1 1 753.55 614.83 73.96 o 2 1 1 16.97 35.08 13.42 o 3 1 1 435.52 436.00 14.03 o 4 1 1 792.99 862.07 57.27 o 5 1 1 164.38 147.14 16.21 o 6 1 1 27.32 37.12 18.25 o -5 2 1 345.30 332.88 225.70 o -4 2 1 1321.30 1310.06 63.32 o -3 2 1 596.43 567.09 21.93 o -2 2 1 105.14 101.74 8.17 o -1 2 1 711.97 701.68 20.00 o 0 2 1 725.10 726.53 18.01 o 1 2 1 4.40 14.39 3.03 o 2 2 1 1265.60 1254.99 45.00 o 3 2 1 1472.46 1526.90 60.66 o 4 2 1 150.30 151.98 8.86 o 5 2 1 5.02 -3.83 5.71 o 6 2 1 2.33 7.15 7.77 o -4 3 1 56.95 61.10 7.20 o -3 3 1 151.42 158.06 10.42 o -2 3 1 194.14 182.46 7.81 o -1 3 1 257.57 246.85 10.09 o 0 3 1 658.83 695.01 17.78 o 1 3 1 543.52 524.69 15.17 o 2 3 1 92.84 85.19 3.83 o 3 3 1 586.50 570.06 19.15 o 4 3 1 465.96 472.58 17.29 o 5 3 1 9.61 29.50 7.63 o 6 3 1 11.51 17.78 7.66 o -3 4 1 883.79 837.45 46.08 o -2 4 1 138.53 135.46 8.94 o -1 4 1 48.60 48.28 4.93 o 0 4 1 436.10 459.67 14.76 o 1 4 1 1865.10 1933.97 60.26 o 2 4 1 612.08 600.77 24.66 o 3 4 1 283.25 273.33 11.39 o 4 4 1 123.80 121.57 7.24 o 5 4 1 21.25 23.68 3.69 o 6 4 1 18.62 24.23 9.13 o -2 5 1 75.33 66.70 6.47 o -1 5 1 68.77 76.94 9.43 o 0 5 1 114.11 118.98 6.67 o 1 5 1 846.37 884.87 38.48 o 2 5 1 286.08 266.00 12.35 o 3 5 1 97.45 92.39 5.64 o 4 5 1 38.69 31.96 4.48 o 5 5 1 470.30 455.22 24.84 o 6 5 1 52.44 32.89 11.47 o -1 6 1 68.21 68.21 6.51 o 0 6 1 130.60 150.10 14.48 o 1 6 1 208.63 209.35 9.11 o 2 6 1 218.45 219.33 14.16 o 3 6 1 283.13 278.42 12.11 o 4 6 1 171.82 148.70 10.42 o 5 6 1 31.39 29.11 6.02 o 1 7 1 49.50 38.48 6.79 o 2 7 1 140.13 130.60 9.52 o 3 7 1 39.74 43.88 6.39 o 4 7 1 0.31 -7.71 7.71 o -4 -7 2 97.91 98.89 11.28 o -3 -7 2 292.41 282.81 26.19 o -2 -7 2 22.74 39.18 8.59 o -1 -7 2 0.28 13.69 7.40 o -5 -6 2 11.62 12.91 6.26 o -4 -6 2 167.84 176.43 9.63 o -3 -6 2 11.55 16.76 15.50 o -2 -6 2 8.35 7.61 4.44 o -1 -6 2 191.19 190.47 10.14 o 0 -6 2 94.20 80.10 6.41 o 1 -6 2 24.53 30.49 5.22 o -5 -5 2 114.29 100.92 7.22 o -4 -5 2 80.66 81.87 5.91 o -3 -5 2 168.51 165.76 8.29 o -2 -5 2 268.52 263.55 12.05 o -1 -5 2 134.56 131.22 5.74 o 0 -5 2 104.41 106.20 5.75 o 1 -5 2 56.89 51.22 4.76 o 2 -5 2 6.63 6.25 4.17 o 3 -5 2 13.52 12.22 7.09 o -6 -4 2 0.40 -5.69 5.69 o -5 -4 2 68.56 59.67 6.10 o -4 -4 2 189.03 186.84 8.71 o -3 -4 2 392.68 403.85 14.17 o -2 -4 2 48.17 55.31 4.28 o -1 -4 2 23.48 36.28 16.63 o 0 -4 2 716.18 746.21 21.87 o 1 -4 2 32.58 33.80 3.55 o 2 -4 2 0.63 5.54 3.92 o 3 -4 2 171.77 185.10 10.17 o -6 -3 2 194.92 196.13 13.89 o -5 -3 2 106.57 120.44 10.53 o -4 -3 2 2.73 9.49 7.31 o -3 -3 2 427.20 470.27 21.30 o -2 -3 2 2156.01 2139.83 73.90 o -1 -3 2 256.98 256.10 7.28 o 0 -3 2 2.45 0.52 2.52 o 1 -3 2 331.92 336.52 10.72 o 2 -3 2 98.33 115.16 5.75 o 3 -3 2 48.29 68.63 11.36 o 4 -3 2 203.61 208.29 10.52 o -6 -2 2 217.90 222.77 16.08 o -5 -2 2 4.97 7.58 7.69 o -4 -2 2 0.75 -1.92 4.41 o -3 -2 2 860.92 883.10 34.14 o -2 -2 2 1414.31 1342.10 49.83 o -1 -2 2 428.76 456.81 12.55 o 0 -2 2 837.73 843.20 19.22 o 1 -2 2 469.90 497.01 14.45 o 2 -2 2 1203.57 1228.82 33.60 o 3 -2 2 154.57 142.70 7.96 o 4 -2 2 7.91 8.16 6.15 o 5 -2 2 64.46 64.35 20.31 o -6 -1 2 1.09 3.39 11.22 o -5 -1 2 224.52 228.58 11.00 o -4 -1 2 837.18 928.51 41.69 o -3 -1 2 310.50 317.93 13.84 o -2 -1 2 108.38 92.64 9.22 o -1 -1 2 997.07 868.56 46.86 o 0 -1 2 362.05 386.08 24.93 o 1 -1 2 785.00 767.77 20.35 o 2 -1 2 1049.69 999.37 32.76 o 3 -1 2 112.03 108.53 7.03 o 4 -1 2 33.97 30.13 7.69 o 5 -1 2 191.35 192.98 12.65 o -5 0 2 443.18 463.27 19.96 o -4 0 2 151.44 139.30 12.62 o -3 0 2 153.12 156.83 11.10 o -2 0 2 168.31 164.13 46.17 o -1 0 2 7.41 15.96 7.20 o 1 0 2 540.61 496.65 12.70 o 2 0 2 1.87 6.85 4.85 o 3 0 2 182.92 173.30 10.19 o 4 0 2 383.46 369.18 23.36 o 5 0 2 61.56 68.15 19.34 o 6 0 2 20.88 6.54 32.92 o -5 1 2 219.27 209.70 13.76 o -4 1 2 84.27 84.75 16.85 o -3 1 2 60.36 50.27 9.56 o -2 1 2 790.11 821.52 27.19 o -1 1 2 1779.74 1717.28 46.53 o 0 1 2 90.79 90.13 7.71 o 1 1 2 200.50 212.40 8.06 o 2 1 2 1757.24 1736.71 75.76 o 3 1 2 356.50 371.81 15.86 o 4 1 2 162.96 172.52 15.37 o 5 1 2 496.58 506.63 20.75 o 6 1 2 130.68 127.17 23.08 o -4 2 2 320.77 339.98 17.05 o -3 2 2 32.50 153.26 32.84 o -2 2 2 336.15 336.65 10.39 o -1 2 2 1115.63 1114.64 30.02 o 0 2 2 23.15 23.85 3.86 o 1 2 2 336.62 332.34 17.37 o 2 2 2 423.63 422.03 17.55 o 3 2 2 955.69 961.00 31.92 o 4 2 2 384.97 407.26 25.92 o 5 2 2 46.38 54.94 8.87 o 6 2 2 0.96 0.44 7.28 o -4 3 2 233.17 218.27 13.25 o -3 3 2 210.26 201.06 10.14 o -2 3 2 40.37 34.96 4.77 o -1 3 2 310.85 297.28 12.91 o 0 3 2 598.10 618.93 20.17 o 1 3 2 39.22 48.23 3.15 o 2 3 2 408.48 406.44 17.98 o 3 3 2 3030.34 3291.36 138.47 o 4 3 2 484.64 518.24 22.23 o 5 3 2 6.78 1.12 5.50 o 6 3 2 116.11 137.33 18.69 o -3 4 2 320.44 316.57 18.68 o -2 4 2 149.22 141.51 72.73 o -1 4 2 1.72 9.32 5.54 o 0 4 2 14.23 20.08 3.58 o 1 4 2 449.39 458.45 14.98 o 2 4 2 418.26 403.83 16.46 o 3 4 2 80.26 79.01 7.23 o 4 4 2 126.35 132.54 6.90 o 5 4 2 145.99 153.70 9.03 o 6 4 2 11.95 17.95 7.73 o -2 5 2 5.88 12.88 6.00 o -1 5 2 1.25 -4.39 4.64 o 0 5 2 196.34 189.71 16.18 o 1 5 2 279.82 268.90 12.79 o 2 5 2 28.79 35.22 8.95 o 3 5 2 157.51 159.08 9.52 o 4 5 2 611.38 576.09 49.51 o 5 5 2 317.21 319.03 17.86 o 6 5 2 57.16 60.68 9.19 o -1 6 2 113.51 107.86 7.54 o 0 6 2 86.28 84.93 7.30 o 1 6 2 2.00 2.25 4.11 o 2 6 2 78.45 107.18 10.90 o 3 6 2 263.09 266.54 11.29 o 4 6 2 92.27 99.22 9.56 o 5 6 2 45.47 25.52 13.14 o 1 7 2 79.16 81.42 8.18 o 2 7 2 8.38 2.36 4.29 o 3 7 2 28.90 25.05 6.61 o 4 7 2 349.62 327.44 17.94 o -3 -7 3 53.42 51.23 11.68 o -2 -7 3 31.29 59.16 7.24 o -1 -7 3 20.84 23.94 9.79 o -5 -6 3 214.26 174.01 20.16 o -4 -6 3 37.39 30.66 4.26 o -3 -6 3 7.30 14.73 5.05 o -2 -6 3 149.26 151.78 14.92 o -1 -6 3 89.95 83.05 10.48 o 0 -6 3 28.66 34.94 4.46 o 1 -6 3 126.24 124.21 7.81 o -5 -5 3 41.88 42.65 4.97 o -4 -5 3 239.02 236.59 11.97 o -3 -5 3 69.13 64.81 5.60 o -2 -5 3 24.17 28.42 3.61 o -1 -5 3 373.69 337.57 13.70 o 0 -5 3 138.35 129.02 5.98 o 1 -5 3 35.69 23.44 3.95 o 2 -5 3 8.16 5.73 4.43 o -6 -4 3 1.11 1.99 7.14 o -5 -4 3 75.52 101.48 21.49 o -4 -4 3 274.98 281.03 18.93 o -3 -4 3 43.90 42.74 3.61 o -2 -4 3 5.23 3.91 2.34 o -1 -4 3 334.01 319.32 9.83 o 0 -4 3 553.06 557.17 15.06 o 1 -4 3 55.68 50.33 3.80 o 2 -4 3 6.54 7.03 3.39 o 3 -4 3 181.13 183.09 11.81 o -6 -3 3 163.89 169.89 12.01 o -5 -3 3 2.98 -0.07 4.18 o -4 -3 3 3.52 1.29 3.44 o -3 -3 3 607.74 663.92 24.14 o -2 -3 3 1272.19 1305.75 39.63 o -1 -3 3 536.57 504.58 17.72 o 0 -3 3 160.70 138.60 6.58 o 1 -3 3 9.97 13.16 4.51 o 2 -3 3 109.05 144.18 8.10 o 3 -3 3 7.35 2.51 4.10 o 4 -3 3 79.10 78.23 10.00 o -6 -2 3 3.28 16.61 11.11 o -5 -2 3 0.56 0.81 5.49 o -4 -2 3 213.50 225.64 17.30 o -3 -2 3 638.29 653.32 24.38 o -2 -2 3 596.35 596.47 36.46 o -1 -2 3 51.72 42.42 2.80 o 0 -2 3 219.60 229.29 15.39 o 1 -2 3 157.71 161.58 4.59 o 2 -2 3 1156.29 1121.49 26.97 o 3 -2 3 231.30 224.04 8.89 o 4 -2 3 50.01 48.26 5.65 o 5 -2 3 175.98 167.69 11.99 o -5 -1 3 9.30 15.96 7.76 o -4 -1 3 380.87 430.72 17.92 o -3 -1 3 1153.08 1235.83 51.20 o -2 -1 3 494.86 524.26 18.72 o -1 -1 3 372.97 370.11 12.87 o 0 -1 3 2331.06 2856.47 150.41 o 1 -1 3 267.08 273.23 9.12 o 2 -1 3 419.98 493.47 13.53 o 3 -1 3 87.41 132.87 9.79 o 4 -1 3 32.40 38.04 4.44 o 5 -1 3 35.01 21.74 6.25 o -5 0 3 11.01 11.74 7.93 o -4 0 3 109.05 96.58 8.81 o -3 0 3 564.88 530.38 26.93 o -2 0 3 299.34 309.47 15.00 o -1 0 3 2.26 2.88 2.92 o 0 0 3 153.65 148.63 11.45 o 1 0 3 259.24 234.61 8.14 o 2 0 3 53.53 55.35 2.99 o 3 0 3 180.22 180.32 7.21 o 4 0 3 311.97 333.44 13.56 o 5 0 3 266.42 295.51 14.66 o 6 0 3 115.54 98.79 14.88 o -5 1 3 120.90 106.37 10.98 o -4 1 3 4.43 12.71 7.20 o -3 1 3 166.60 187.52 10.35 o -2 1 3 2654.33 2942.78 79.54 o -1 1 3 2043.23 2037.25 82.91 o 0 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