#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180936 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/16/2201683.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_2201683_Fobs loop_ _publ_author_name 'Guo, Ya-Mei' 'Du, Miao' 'Chen, Shen-Tan' 'Bu, Xian-He' _publ_section_title ; [1,4-Bis(pyridyl-2-ylmethyl)-1,4-diazacycloheptane]chlorocobalt(II) perchlorate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m454 _journal_page_last m456 _journal_volume 58 _journal_year 2002 _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 95.731 _cell_angle_gamma 90.000 _cell_length_a 12.2859 _cell_length_b 7.3004 _cell_length_c 22.5727 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8404 _cod_data_source_file ww6033Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 010627B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.01 _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 1 0 0 705.32 587.40 32.66 o 2 0 0 41615.09 40613.56 435.94 o 3 0 0 438.20 528.55 49.54 o 4 0 0 428.51 387.66 49.86 o 5 0 0 35.08 46.39 38.34 o 6 0 0 481.11 404.07 64.37 o 7 0 0 10034.16 9540.94 210.32 o 8 0 0 3387.42 3258.57 141.21 o 9 0 0 218.95 188.70 79.05 o 10 0 0 1101.90 1308.76 212.21 o 11 0 0 222.80 164.56 141.05 o 12 0 0 17.37 151.94 141.53 o 13 0 0 13.90 28.56 156.51 o 14 0 0 708.91 399.02 209.84 o 1 1 0 1987.88 1788.56 56.96 o 2 1 0 27784.17 27660.17 253.05 o 3 1 0 1396.76 1472.85 58.45 o 4 1 0 13715.06 13248.33 192.33 o 5 1 0 571.52 564.01 45.73 o 6 1 0 2035.72 1868.97 67.36 o 7 1 0 3.97 -20.52 35.36 o 8 1 0 1053.36 1201.43 80.42 o 9 1 0 170.54 115.66 113.05 o 10 1 0 442.98 578.29 88.32 o 11 1 0 1.67 -64.98 111.47 o 12 1 0 23.20 27.54 104.03 o 13 1 0 4.13 26.83 118.57 o 14 1 0 18.54 29.55 125.94 o 0 2 0 63.26 49.70 50.65 o 1 2 0 1240.73 1305.70 56.54 o 2 2 0 586.78 551.04 51.93 o 3 2 0 765.89 971.11 58.94 o 4 2 0 1124.29 1161.35 64.85 o 5 2 0 50.30 4.27 32.18 o 6 2 0 5479.39 5421.93 140.34 o 7 2 0 607.41 661.95 94.59 o 8 2 0 28.11 25.75 46.73 o 9 2 0 463.80 293.75 75.62 o 10 2 0 115.52 24.34 78.26 o 11 2 0 103.98 152.34 82.02 o 12 2 0 33.37 -47.68 100.62 o 13 2 0 51.02 63.51 116.97 o 14 2 0 47.99 226.27 154.23 o 1 3 0 2031.51 1968.19 96.30 o 2 3 0 22.96 39.68 37.55 o 3 3 0 9686.04 10467.06 186.96 o 4 3 0 1912.11 1743.23 87.54 o 5 3 0 441.32 673.08 70.68 o 6 3 0 800.62 701.03 68.81 o 7 3 0 112.03 89.42 50.97 o 8 3 0 1490.10 1575.73 108.75 o 9 3 0 0.33 56.02 69.75 o 10 3 0 1245.99 1466.67 196.59 o 11 3 0 503.66 463.08 104.60 o 12 3 0 40.87 140.28 94.66 o 13 3 0 131.20 208.17 146.21 o 0 4 0 6847.45 7346.58 284.31 o 1 4 0 2.27 31.68 57.48 o 2 4 0 385.18 432.17 79.00 o 3 4 0 654.86 756.13 82.98 o 4 4 0 10.33 -20.81 51.60 o 5 4 0 25.49 -21.13 72.42 o 6 4 0 422.52 398.19 67.21 o 7 4 0 558.41 638.94 91.91 o 8 4 0 198.07 151.57 77.34 o 9 4 0 44.91 65.65 84.88 o 10 4 0 23.78 -14.20 84.69 o 11 4 0 40.81 29.23 88.68 o 12 4 0 1.29 90.01 103.40 o 1 5 0 2322.22 2546.81 143.91 o 2 5 0 16.15 -17.45 68.08 o 3 5 0 781.96 1231.76 134.65 o 4 5 0 287.64 90.42 82.61 o 5 5 0 551.04 615.76 92.67 o 6 5 0 4.28 2.84 66.92 o 7 5 0 104.83 153.04 79.31 o 8 5 0 6.00 -3.13 104.84 o 9 5 0 263.67 160.79 98.45 o 10 5 0 0.24 58.60 96.45 o 11 5 0 257.92 118.57 106.25 o 0 6 0 1852.34 1609.17 193.91 o 1 6 0 548.00 588.42 113.24 o 2 6 0 398.43 260.99 98.51 o 3 6 0 890.32 1082.15 148.60 o 4 6 0 378.04 361.24 108.79 o 5 6 0 657.08 585.11 125.86 o 6 6 0 191.53 215.70 109.90 o 7 6 0 1911.91 1753.00 249.29 o 8 6 0 54.80 98.46 85.14 o 9 6 0 508.89 633.06 124.09 o 10 6 0 21.48 -4.85 97.27 o 1 7 0 425.42 367.73 125.35 o 2 7 0 61.99 -17.19 97.65 o 3 7 0 516.56 681.65 212.84 o 4 7 0 61.93 -51.93 107.96 o 5 7 0 18.34 153.22 117.54 o 6 7 0 20.93 -30.61 108.35 o 7 7 0 18.41 48.53 123.06 o 8 7 0 37.02 -84.76 124.08 o 0 8 0 33.16 45.91 167.24 o 1 8 0 34.68 -7.85 122.27 o 2 8 0 335.52 283.95 137.26 o 3 8 0 3.57 -16.39 131.58 o 4 8 0 138.90 132.36 134.00 o 5 8 0 133.10 -16.63 135.38 o -14 1 1 109.48 191.59 145.03 o -13 1 1 202.93 100.47 120.18 o -12 1 1 110.67 37.45 105.13 o -11 1 1 116.15 93.65 98.30 o -10 1 1 946.95 924.74 102.67 o -9 1 1 129.82 91.22 59.90 o -8 1 1 3338.58 3398.48 100.37 o -7 1 1 703.80 700.93 60.46 o -6 1 1 228.47 252.77 73.37 o -5 1 1 3624.72 3427.41 77.75 o -4 1 1 0.83 -12.92 26.97 o -3 1 1 12203.19 12268.31 130.03 o -2 1 1 5349.11 5278.28 76.65 o -1 1 1 6708.49 7322.84 166.55 o 0 1 1 3756.96 3700.76 70.56 o 1 1 1 5069.60 5299.18 78.81 o 2 1 1 2182.15 2338.32 86.15 o 3 1 1 2549.08 2796.66 65.59 o 4 1 1 1017.04 934.28 97.66 o 5 1 1 32.06 25.04 29.78 o 6 1 1 1845.03 1735.58 68.48 o 7 1 1 2194.28 2295.91 82.72 o 8 1 1 31.89 18.02 44.90 o 9 1 1 2363.23 2414.25 98.32 o 10 1 1 208.94 202.36 74.42 o 11 1 1 482.10 595.83 126.76 o 12 1 1 23.53 -57.61 99.83 o 13 1 1 379.04 452.61 140.81 o 14 1 1 102.46 96.01 133.03 o -14 2 1 6.93 29.13 127.08 o -13 2 1 274.79 240.98 123.58 o -12 2 1 278.75 160.19 108.79 o -11 2 1 3127.42 3011.49 169.45 o -10 2 1 41.37 50.32 68.68 o -9 2 1 1271.51 1423.26 112.51 o -8 2 1 1037.07 1105.00 100.43 o -7 2 1 1792.67 1663.35 85.75 o -6 2 1 155.97 212.67 45.12 o -5 2 1 3387.66 3229.68 86.84 o -4 2 1 12050.83 13450.17 157.48 o -3 2 1 5546.97 5496.68 118.92 o -2 2 1 834.65 895.33 53.49 o -1 2 1 14245.93 14720.95 259.07 o 0 2 1 4164.84 4610.11 90.72 o 1 2 1 432.83 517.84 54.89 o 2 2 1 1526.75 1567.02 64.87 o 3 2 1 25378.21 24809.78 297.57 o 4 2 1 0.73 -4.08 29.22 o 5 2 1 3614.19 3305.58 91.04 o 6 2 1 354.22 323.67 48.09 o 7 2 1 316.93 275.21 52.83 o 8 2 1 115.31 75.73 50.48 o 9 2 1 557.97 586.29 87.35 o 10 2 1 731.52 588.31 94.93 o 11 2 1 212.34 205.60 123.30 o 12 2 1 242.70 149.34 117.70 o 13 2 1 106.44 160.63 126.52 o 14 2 1 23.96 24.71 137.40 o -13 3 1 9.65 -111.44 131.65 o -12 3 1 64.78 84.97 114.50 o -11 3 1 50.91 25.55 77.94 o -10 3 1 20.37 41.28 72.06 o -9 3 1 6.94 28.06 70.84 o -8 3 1 72.58 34.30 61.66 o -7 3 1 920.40 992.69 100.27 o -6 3 1 222.59 187.54 51.31 o -5 3 1 943.62 947.72 68.16 o -4 3 1 3157.10 3106.69 114.91 o -3 3 1 132.10 17.96 38.40 o -2 3 1 187.29 162.24 54.91 o -1 3 1 1213.51 1058.17 73.90 o 0 3 1 1069.39 929.63 70.78 o 1 3 1 9.03 25.18 31.98 o 2 3 1 73.72 -10.62 34.14 o 3 3 1 17.31 7.46 37.03 o 4 3 1 2449.65 2012.04 92.24 o 5 3 1 209.17 131.72 46.03 o 6 3 1 14.16 -24.92 40.53 o 7 3 1 473.73 585.35 68.84 o 8 3 1 6.69 41.15 86.70 o 9 3 1 640.23 851.34 111.71 o 10 3 1 13.76 76.51 80.89 o 11 3 1 23.43 81.54 111.31 o 12 3 1 108.57 105.94 94.22 o 13 3 1 49.79 30.74 132.14 o -12 4 1 129.41 -73.90 103.50 o -11 4 1 88.87 57.09 94.64 o -10 4 1 31.11 -17.76 80.67 o -9 4 1 52.68 10.46 79.74 o -8 4 1 123.26 116.74 75.50 o -7 4 1 56.05 18.17 65.64 o -6 4 1 150.70 245.69 58.16 o -5 4 1 1526.74 1514.17 104.74 o -4 4 1 4300.92 4289.93 145.79 o -3 4 1 44.52 25.62 61.36 o -2 4 1 3477.58 3474.93 201.24 o -1 4 1 177.26 194.21 115.81 o 0 4 1 1676.03 1783.08 107.51 o 1 4 1 638.29 750.60 95.59 o 2 4 1 2146.51 2212.75 97.62 o 3 4 1 2019.36 1988.54 99.33 o 4 4 1 158.12 137.39 60.70 o 5 4 1 137.87 92.03 48.84 o 6 4 1 836.53 1038.97 88.97 o 7 4 1 40.29 61.07 76.05 o 8 4 1 723.95 864.06 112.39 o 9 4 1 337.75 313.20 95.94 o 10 4 1 858.75 888.43 122.47 o 11 4 1 2.73 -8.49 85.33 o 12 4 1 288.80 214.61 110.02 o -11 5 1 138.29 85.54 100.70 o -10 5 1 96.46 85.90 94.05 o -9 5 1 3.76 16.46 84.48 o -8 5 1 1163.87 1299.45 301.20 o -7 5 1 290.99 365.62 90.76 o -6 5 1 945.48 1086.28 139.94 o -5 5 1 597.89 729.87 124.10 o -4 5 1 0.04 -54.00 71.52 o -3 5 1 77.65 56.76 72.92 o -2 5 1 62.78 69.37 71.40 o -1 5 1 2892.69 2988.91 153.90 o 0 5 1 3805.45 3771.33 173.18 o 1 5 1 576.90 632.44 108.80 o 2 5 1 2506.16 2634.69 150.09 o 3 5 1 44.30 84.86 61.76 o 4 5 1 511.10 552.20 87.60 o 5 5 1 3.70 47.33 66.06 o 6 5 1 1464.42 1719.84 103.96 o 7 5 1 565.01 567.94 99.46 o 8 5 1 70.18 87.67 82.77 o 9 5 1 231.22 168.26 94.18 o 10 5 1 39.42 94.23 95.62 o 11 5 1 38.22 8.28 104.74 o -10 6 1 45.49 117.39 146.89 o -9 6 1 76.42 71.79 125.01 o -8 6 1 19.81 -47.22 105.64 o -7 6 1 0.32 21.55 107.91 o -6 6 1 239.13 194.12 112.99 o -5 6 1 488.83 391.23 114.58 o -4 6 1 293.36 173.24 97.14 o -3 6 1 199.17 121.91 212.05 o -2 6 1 13.25 -28.34 82.24 o -1 6 1 270.13 253.38 94.15 o 0 6 1 53.09 8.18 82.38 o 1 6 1 108.50 85.56 85.96 o 2 6 1 507.84 473.12 121.75 o 3 6 1 372.22 259.82 103.00 o 4 6 1 0.05 -55.50 98.14 o 5 6 1 34.77 -7.37 89.22 o 6 6 1 169.71 108.54 83.34 o 7 6 1 46.49 136.69 90.50 o 8 6 1 103.58 42.02 84.19 o 9 6 1 140.54 186.07 97.55 o 10 6 1 19.45 -54.73 95.43 o -8 7 1 299.58 235.96 142.24 o -7 7 1 54.45 30.15 124.44 o -6 7 1 217.92 224.95 119.73 o 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3610.24 3666.36 85.82 o -4 0 2 1523.00 1366.76 115.41 o -3 0 2 22301.99 22534.72 232.17 o -2 0 2 2106.21 2405.00 97.19 o -1 0 2 13492.81 12921.95 183.18 o 1 0 2 16531.70 15963.26 208.27 o 2 0 2 24634.69 23734.10 221.20 o 3 0 2 3580.27 3884.79 102.24 o 4 0 2 1054.68 1030.13 68.00 o 5 0 2 4723.16 5247.04 146.10 o 6 0 2 9157.97 8920.09 200.53 o 7 0 2 198.45 344.43 70.21 o 8 0 2 6955.94 6984.64 205.58 o 9 0 2 357.98 368.41 86.78 o 10 0 2 1758.72 1771.05 133.64 o 11 0 2 662.17 905.01 196.59 o 12 0 2 347.29 192.01 152.10 o 13 0 2 28.47 -95.61 180.18 o 14 0 2 75.17 -13.88 166.93 o -14 1 2 88.80 178.65 138.92 o -13 1 2 6.31 10.63 118.04 o -12 1 2 387.27 367.96 132.16 o -11 1 2 127.55 137.73 101.33 o -10 1 2 1.55 25.78 86.38 o -9 1 2 36.86 72.23 60.86 o -8 1 2 1.42 2.14 49.46 o -7 1 2 38.36 28.43 34.67 o -6 1 2 1035.14 1059.91 65.49 o -5 1 2 1984.61 2266.47 64.47 o -4 1 2 1066.75 1063.25 38.82 o -3 1 2 784.37 840.12 41.67 o -2 1 2 13655.59 14137.89 128.80 o -1 1 2 2.82 9.08 15.13 o 0 1 2 19470.86 19695.29 457.87 o 1 1 2 2852.17 2949.16 60.27 o 2 1 2 44525.69 44961.29 249.54 o 3 1 2 3113.34 3033.28 69.49 o 4 1 2 2440.06 2434.44 67.76 o 5 1 2 284.84 371.17 43.13 o 6 1 2 49.52 5.49 32.06 o 7 1 2 5.99 -20.41 73.76 o 8 1 2 71.24 37.28 46.21 o 9 1 2 774.09 756.78 154.54 o 10 1 2 356.29 396.58 87.28 o 11 1 2 8.99 -44.79 69.93 o 12 1 2 810.31 976.11 230.28 o 13 1 2 79.38 6.17 109.89 o 14 1 2 12.45 58.80 129.36 o -14 2 2 11.15 85.80 129.19 o -13 2 2 312.32 338.45 165.90 o -12 2 2 3.23 -42.56 102.25 o -11 2 2 42.29 44.79 95.07 o -10 2 2 190.58 172.29 73.73 o -9 2 2 630.60 667.64 92.28 o -8 2 2 738.12 589.59 80.23 o -7 2 2 30.99 9.04 38.30 o -6 2 2 1657.75 1685.78 67.98 o -5 2 2 5838.38 5981.60 109.11 o -4 2 2 926.64 949.91 44.99 o -3 2 2 604.97 751.16 51.19 o -2 2 2 1030.47 930.26 53.80 o -1 2 2 210.37 230.54 29.96 o 0 2 2 7.77 2.13 20.41 o 1 2 2 15513.89 15698.98 157.15 o 2 2 2 1271.01 1405.27 60.83 o 3 2 2 870.49 788.58 49.96 o 4 2 2 1365.53 1393.23 59.84 o 5 2 2 1197.82 1148.04 63.41 o 6 2 2 411.44 337.31 52.10 o 7 2 2 20.43 12.61 41.83 o 8 2 2 270.98 212.53 56.65 o 9 2 2 214.60 269.25 74.06 o 10 2 2 103.22 84.50 66.53 o 11 2 2 150.37 56.30 121.88 o 12 2 2 90.55 67.34 89.38 o 13 2 2 197.43 152.45 128.94 o 14 2 2 0.19 19.91 143.06 o -13 3 2 2.10 -96.23 124.32 o -12 3 2 472.88 605.33 147.41 o -11 3 2 300.46 288.99 89.65 o -10 3 2 589.56 614.86 151.86 o -9 3 2 1804.48 1869.13 118.10 o -8 3 2 301.55 365.80 93.64 o -7 3 2 2194.73 2262.12 114.72 o -6 3 2 545.61 470.41 87.41 o -5 3 2 472.31 585.13 125.83 o -4 3 2 6122.36 5567.08 306.48 o -3 3 2 78.91 22.23 53.05 o -2 3 2 3809.14 3511.25 138.69 o -1 3 2 1257.68 1430.04 81.75 o 0 3 2 2278.17 2230.97 79.13 o 1 3 2 2.33 -19.50 29.89 o 2 3 2 8881.80 8984.64 180.03 o 3 3 2 3914.49 3991.29 118.31 o 4 3 2 2908.13 2666.47 87.37 o 5 3 2 2080.74 1881.43 80.88 o 6 3 2 16.58 -41.62 57.83 o 7 3 2 532.18 777.59 76.89 o 8 3 2 382.83 378.98 66.86 o 9 3 2 1363.18 1553.54 139.47 o 10 3 2 368.41 439.81 95.73 o 11 3 2 396.28 214.67 93.46 o 12 3 2 425.62 440.51 115.34 o 13 3 2 10.59 -54.86 131.50 o -12 4 2 119.05 88.15 97.94 o -11 4 2 20.81 16.80 86.91 o -10 4 2 105.57 67.06 84.23 o -9 4 2 233.06 195.87 93.33 o -8 4 2 3309.45 3265.69 155.07 o -7 4 2 571.96 436.77 90.42 o -6 4 2 1559.79 1377.87 109.47 o -5 4 2 477.95 464.83 98.14 o -4 4 2 94.15 -0.20 66.87 o -3 4 2 1424.15 1427.78 111.52 o -2 4 2 145.03 132.14 77.07 o -1 4 2 2923.48 2657.44 125.37 o 0 4 2 423.30 434.35 77.37 o 1 4 2 818.76 836.86 74.94 o 2 4 2 1104.52 1198.93 77.29 o 3 4 2 86.96 54.12 52.88 o 4 4 2 16.29 25.51 50.41 o 5 4 2 804.60 952.36 84.15 o 6 4 2 803.76 945.73 84.37 o 7 4 2 16.01 -26.52 58.90 o 8 4 2 764.53 778.99 103.38 o 9 4 2 55.23 59.71 77.05 o 10 4 2 205.44 177.91 109.73 o 11 4 2 47.78 0.78 91.79 o 12 4 2 139.33 18.07 104.26 o -11 5 2 0.89 -2.99 102.04 o -10 5 2 36.25 -47.45 99.94 o -9 5 2 206.44 217.32 92.39 o -8 5 2 15.35 17.11 110.92 o -7 5 2 197.95 284.65 114.91 o -6 5 2 4.47 -61.01 82.75 o -5 5 2 925.57 1303.30 154.61 o -4 5 2 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