#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:39 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180951 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/31/2203108.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_2203108_Fobs loop_ _publ_author_name 'Yang, Jin' 'Ma, Jian-Fang' 'Liu, Jing-Fu' _publ_section_title ; A coordination polymer of Co^II^ with 1,1'-(1,4-butanediyl)bis(imidazole) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m24 _journal_page_last m26 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.550 _cell_angle_gamma 90.000 _cell_length_a 12.1240 _cell_length_b 13.4640 _cell_length_c 17.4830 _exptl_crystal_F_000 1260.00 _reflns_d_resolution_high 0.7701 _cod_data_source_file rn6007Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yj18-2 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.65 _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' '-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 2 0 0 5236.70 5406.12 103.91 o 4 0 0 2947.22 2960.99 19.16 o 6 0 0 2135.43 2311.75 16.95 o 8 0 0 5080.79 4723.72 93.59 o 10 0 0 44.00 67.06 21.37 o 12 0 0 1013.45 1071.50 58.22 o 14 0 0 631.68 696.40 26.53 o 1 1 0 34582.74 25897.94 2340.49 o 3 1 0 6837.52 7409.10 72.22 o 5 1 0 4564.63 4208.61 58.22 o 7 1 0 3853.79 3503.37 67.80 o 9 1 0 825.15 775.99 24.32 o 11 1 0 1137.62 1133.40 42.01 o 13 1 0 841.10 854.10 44.95 o 0 2 0 38.41 47.16 5.16 o 2 2 0 35972.77 36151.58 278.56 o 4 2 0 802.12 741.35 16.95 o 6 2 0 15809.00 15638.39 190.13 o 8 2 0 33.06 44.22 20.63 o 10 2 0 3821.23 3585.17 83.27 o 12 2 0 1293.16 1264.57 50.11 o 14 2 0 690.32 720.72 33.16 o 1 3 0 5380.43 5184.30 70.75 o 3 3 0 6834.90 6756.18 76.64 o 5 3 0 1971.74 1990.45 61.17 o 7 3 0 6190.27 6397.29 129.70 o 9 3 0 3292.58 3235.12 47.16 o 11 3 0 1706.47 1686.10 55.27 o 13 3 0 238.61 288.14 26.53 o 0 4 0 3219.89 3409.04 22.11 o 2 4 0 4725.50 4718.56 53.06 o 4 4 0 2940.15 2736.22 33.16 o 6 4 0 3986.92 3818.77 89.91 o 8 4 0 7204.17 7428.99 319.09 o 10 4 0 1661.99 1650.72 67.06 o 12 4 0 217.67 198.97 29.48 o 14 4 0 179.90 159.18 42.01 o 1 5 0 22823.20 22302.46 163.60 o 3 5 0 19618.65 19439.48 302.88 o 5 5 0 6888.63 6643.43 45.69 o 7 5 0 1616.55 1495.97 34.64 o 9 5 0 4356.66 4218.92 118.65 o 11 5 0 59.49 72.22 25.06 o 13 5 0 406.83 355.94 39.79 o 0 6 0 3272.27 3521.05 34.64 o 2 6 0 108.04 67.06 10.32 o 4 6 0 10637.71 11196.18 229.92 o 6 6 0 375.29 294.77 23.58 o 8 6 0 2796.08 2624.95 70.75 o 10 6 0 473.94 463.53 27.27 o 12 6 0 675.97 641.87 64.11 o 14 6 0 79.76 89.91 27.27 o 1 7 0 2980.19 2601.36 19.16 o 3 7 0 9704.57 9865.28 355.20 o 5 7 0 2969.41 2866.66 41.27 o 7 7 0 3664.16 3603.59 35.37 o 9 7 0 445.83 369.20 46.43 o 11 7 0 2454.31 2049.40 217.39 o 13 7 0 274.67 298.46 30.95 o 0 8 0 123.43 105.38 14.00 o 2 8 0 1979.63 1902.02 25.06 o 4 8 0 43.81 100.22 22.11 o 6 8 0 7030.35 7066.42 177.60 o 8 8 0 5270.90 5186.51 115.70 o 10 8 0 3289.06 2546.09 371.41 o 12 8 0 304.47 312.46 20.63 o 1 9 0 9087.24 8735.57 92.85 o 3 9 0 260.02 253.50 19.90 o 5 9 0 20.84 33.90 30.95 o 7 9 0 2223.05 2156.26 30.95 o 9 9 0 4922.85 4692.03 94.33 o 11 9 0 481.41 507.74 33.90 o 0 10 0 6937.47 7179.91 70.01 o 2 10 0 2025.32 2005.92 57.48 o 4 10 0 3786.93 3680.97 58.22 o 6 10 0 569.08 614.60 28.00 o 8 10 0 3335.97 3396.51 54.53 o 10 10 0 1912.28 1936.65 73.69 o 12 10 0 111.65 160.65 49.37 o 1 11 0 1730.99 1834.22 38.32 o 3 11 0 759.87 707.45 28.74 o 5 11 0 1718.22 1756.84 104.64 o 7 11 0 507.29 510.69 42.74 o 9 11 0 2650.05 2514.41 58.95 o 11 11 0 88.79 67.80 51.59 o 0 12 0 4070.02 3979.42 41.27 o 2 12 0 4320.47 4144.50 88.43 o 4 12 0 138.33 175.39 27.27 o 6 12 0 2088.71 2061.19 61.90 o 8 12 0 643.67 627.13 50.85 o 10 12 0 234.93 201.92 33.16 o 1 13 0 555.64 517.32 30.21 o 3 13 0 1135.39 1117.19 71.48 o 5 13 0 1364.93 1389.11 75.90 o 7 13 0 2365.16 2426.71 56.01 o 9 13 0 145.18 162.86 25.06 o 0 14 0 1637.67 1554.92 41.27 o 2 14 0 1016.67 1014.75 61.90 o 4 14 0 1817.99 1841.59 74.43 o 6 14 0 195.29 170.97 24.32 o 8 14 0 712.10 717.77 42.01 o 1 15 0 1498.06 1481.23 22.11 o 3 15 0 1898.08 2103.20 59.69 o 5 15 0 183.06 215.18 42.74 o 7 15 0 373.12 391.31 33.16 o 2 16 0 1358.19 1442.91 51.59 o 4 16 0 644.69 778.94 48.64 o 6 16 0 165.41 120.86 34.64 o 1 17 0 703.42 708.19 39.79 o 3 17 0 608.68 683.13 31.69 o -15 1 1 63.42 56.74 50.11 o -13 1 1 563.37 519.54 36.11 o -11 1 1 4.88 0.00 38.32 o -9 1 1 510.96 493.01 25.79 o -7 1 1 67.91 82.54 13.26 o -5 1 1 787.68 829.05 51.59 o -3 1 1 16170.47 18750.45 159.91 o -1 1 1 30.08 28.74 15.48 o 1 1 1 373.61 285.93 10.32 o 3 1 1 16151.94 16950.87 39.79 o 5 1 1 0.01 12.53 16.95 o 7 1 1 39.83 19.16 11.05 o 9 1 1 2297.47 2358.18 43.48 o 11 1 1 753.15 759.04 32.42 o 13 1 1 425.70 467.21 39.06 o -14 2 1 31.91 28.74 36.11 o -12 2 1 26.06 33.16 25.79 o -10 2 1 98.17 84.01 19.90 o -8 2 1 505.70 540.91 16.95 o -6 2 1 10292.58 10773.18 176.13 o -4 2 1 21899.91 22152.12 148.12 o -2 2 1 6239.18 6732.59 128.96 o 0 2 1 13344.04 13555.09 75.17 o 2 2 1 3128.94 3902.05 67.06 o 4 2 1 4092.93 3759.08 42.01 o 6 2 1 9155.57 9548.40 148.12 o 8 2 1 2009.95 1912.33 25.79 o 10 2 1 246.36 242.45 29.48 o 12 2 1 68.49 64.11 29.48 o 14 2 1 10.29 8.84 33.16 o -13 3 1 9.95 21.37 24.32 o -11 3 1 1.86 14.00 24.32 o -9 3 1 191.59 185.71 14.74 o -7 3 1 464.63 526.91 21.37 o -5 3 1 2646.49 2939.61 95.80 o -3 3 1 6370.08 5928.60 86.96 o -1 3 1 13604.62 14124.74 21.37 o 1 3 1 3562.24 4029.53 37.58 o 3 3 1 2219.59 2021.40 20.63 o 5 3 1 1963.67 2058.98 54.53 o 7 3 1 649.45 571.12 30.21 o 9 3 1 7664.18 7547.64 100.96 o 11 3 1 65.33 72.96 22.11 o 13 3 1 136.78 120.12 27.27 o -14 4 1 5.97 19.16 23.58 o -12 4 1 172.85 164.34 26.53 o -10 4 1 0.88 5.16 28.00 o -8 4 1 206.90 201.18 19.16 o -6 4 1 11.33 12.53 16.21 o -4 4 1 42.62 39.06 13.26 o -2 4 1 5442.75 5437.81 30.21 o 0 4 1 7165.45 6686.17 42.01 o 2 4 1 1596.53 1664.73 11.05 o 4 4 1 5127.22 5487.92 75.90 o 6 4 1 1589.97 1583.66 43.48 o 8 4 1 158.57 167.28 23.58 o 10 4 1 252.23 247.61 22.84 o 12 4 1 378.81 341.94 39.06 o 14 4 1 1.02 12.53 29.48 o -13 5 1 26.72 40.53 37.58 o -11 5 1 29.70 22.11 22.11 o -9 5 1 59.01 62.64 19.90 o -7 5 1 656.01 691.24 20.63 o -5 5 1 60.21 55.27 10.32 o -3 5 1 1357.58 1226.99 26.53 o -1 5 1 2351.42 2145.20 25.06 o 1 5 1 6844.26 7004.52 53.80 o 3 5 1 691.60 633.76 25.79 o 5 5 1 1077.86 1165.09 31.69 o 7 5 1 2383.20 2354.49 39.06 o 9 5 1 184.79 186.44 21.37 o 11 5 1 10.38 8.84 28.00 o 13 5 1 3.85 10.32 30.21 o -14 6 1 193.97 193.08 27.27 o -12 6 1 79.72 71.48 34.64 o -10 6 1 475.11 498.16 29.48 o -8 6 1 1021.25 853.37 40.53 o -6 6 1 1046.31 970.54 64.11 o -4 6 1 3520.29 3947.00 172.44 o -2 6 1 11.70 1.47 15.48 o 0 6 1 39.39 44.22 9.58 o 2 6 1 2608.99 2855.60 36.11 o 4 6 1 506.61 485.64 14.74 o 6 6 1 0.86 0.00 10.32 o 8 6 1 333.62 361.10 17.69 o 10 6 1 223.90 191.60 14.74 o 12 6 1 194.68 199.71 36.11 o -13 7 1 203.84 180.55 23.58 o -11 7 1 161.97 178.34 35.37 o -9 7 1 777.88 700.82 76.64 o -7 7 1 228.57 210.76 21.37 o -5 7 1 109.23 199.71 21.37 o -3 7 1 4419.52 4748.04 81.80 o -1 7 1 371.14 530.59 14.74 o 1 7 1 1185.30 1365.53 26.53 o 3 7 1 289.69 310.98 17.69 o 5 7 1 124.71 169.49 17.69 o 7 7 1 741.55 657.34 46.43 o 9 7 1 503.32 486.37 33.90 o 11 7 1 4.81 4.42 24.32 o 13 7 1 125.47 109.07 39.79 o -12 8 1 1008.43 1069.29 55.27 o -10 8 1 822.83 809.89 22.11 o -8 8 1 284.82 286.67 23.58 o -6 8 1 4.81 51.59 36.11 o -4 8 1 351.70 356.67 17.69 o -2 8 1 112.54 141.49 24.32 o 0 8 1 12929.34 14255.91 268.24 o 2 8 1 688.76 717.03 43.48 o 4 8 1 661.21 689.77 21.37 o 6 8 1 86.24 57.48 18.42 o 8 8 1 60.50 64.85 19.90 o 10 8 1 357.73 280.77 62.64 o 12 8 1 273.89 301.40 34.64 o -13 9 1 3.52 33.16 49.37 o -11 9 1 116.26 133.38 38.32 o -9 9 1 1814.74 1750.95 45.69 o -7 9 1 235.52 235.08 18.42 o -5 9 1 1701.87 1563.77 81.80 o -3 9 1 830.64 822.41 33.90 o -1 9 1 355.59 376.57 21.37 o 1 9 1 106.29 117.91 17.69 o 3 9 1 196.27 181.28 22.11 o 5 9 1 53.56 42.74 16.21 o 7 9 1 0.49 5.90 25.06 o 9 9 1 2.98 22.84 20.63 o 11 9 1 50.78 37.58 30.21 o -12 10 1 79.90 85.48 32.42 o -10 10 1 132.95 152.54 33.16 o -8 10 1 15.40 21.37 22.84 o -6 10 1 1371.52 1329.42 61.90 o -4 10 1 155.07 186.44 19.16 o -2 10 1 128.74 150.33 56.74 o 0 10 1 63.01 136.33 16.21 o 2 10 1 3.95 0.74 13.26 o 4 10 1 110.68 137.07 25.79 o 6 10 1 766.45 730.30 36.85 o 8 10 1 5.38 13.26 18.42 o 10 10 1 257.93 234.34 22.84 o 12 10 1 47.54 -27.27 97.27 o -11 11 1 181.18 164.34 28.00 o -9 11 1 3695.67 3670.65 33.90 o -7 11 1 149.01 168.02 26.53 o -5 11 1 341.99 318.35 28.74 o -3 11 1 518.94 515.11 20.63 o -1 11 1 11.85 25.06 21.37 o 1 11 1 326.20 295.51 19.16 o 3 11 1 194.06 185.71 33.16 o 5 11 1 45.52 57.48 23.58 o 7 11 1 405.27 374.36 48.64 o 9 11 1 233.51 192.34 23.58 o 11 11 1 6.47 4.42 40.53 o -10 12 1 53.89 60.43 26.53 o -8 12 1 1009.53 942.53 25.79 o -6 12 1 241.96 221.82 19.90 o -4 12 1 25.66 32.42 16.21 o -2 12 1 75.90 88.43 33.16 o 0 12 1 567.81 514.38 22.11 o 2 12 1 24.22 12.53 14.00 o 4 12 1 51.98 44.22 26.53 o 6 12 1 42.52 23.58 20.63 o 8 12 1 12.22 28.74 27.27 o 10 12 1 25.97 25.06 28.74 o -9 13 1 15.45 12.53 29.48 o -7 13 1 623.51 630.08 32.42 o -5 13 1 2.12 6.63 24.32 o -3 13 1 1619.40 1466.49 51.59 o -1 13 1 2883.99 2702.32 28.74 o 1 13 1 0.00 11.05 19.90 o 3 13 1 17.36 18.42 27.27 o 5 13 1 322.19 349.30 28.00 o 7 13 1 99.83 151.81 37.58 o 9 13 1 4.41 12.53 27.27 o -8 14 1 2.80 4.42 32.42 o -6 14 1 204.10 175.39 25.06 o -4 14 1 65.40 56.01 23.58 o -2 14 1 324.69 347.83 28.74 o 0 14 1 55.97 80.33 19.16 o 2 14 1 5.68 2.21 24.32 o 4 14 1 161.43 179.81 42.74 o 6 14 1 12.20 8.84 31.69 o 8 14 1 29.46 53.80 32.42 o -7 15 1 39.55 41.27 30.21 o -5 15 1 5.90 5.16 25.79 o -3 15 1 54.62 60.43 19.90 o -1 15 1 1107.91 1006.65 36.11 o 1 15 1 25.78 48.64 24.32 o 3 15 1 0.21 8.11 23.58 o 5 15 1 470.81 498.90 38.32 o 7 15 1 28.48 30.95 30.95 o -6 16 1 6.12 8.11 34.64 o -4 16 1 138.56 98.01 40.53 o -2 16 1 50.97 75.17 25.79 o 0 16 1 8.49 15.48 27.27 o 2 16 1 144.54 184.97 25.06 o 4 16 1 11.36 15.48 37.58 o -3 17 1 0.31 -23.58 34.64 o -1 17 1 52.61 53.06 36.11 o 1 17 1 8.04 23.58 30.21 o 3 17 1 0.06 -21.37 26.53 o -14 0 2 1053.19 1092.87 68.53 o -12 0 2 302.42 277.82 30.21 o -10 0 2 566.35 594.70 21.37 o -8 0 2 7977.75 7826.93 137.81 o -6 0 2 7429.09 6768.70 70.75 o -4 0 2 43665.56 48335.25 45.69 o -2 0 2 284.37 301.40 8.11 o 0 0 2 12980.70 13209.47 136.33 o 2 0 2 35824.37 36467.73 277.09 o 4 0 2 17468.45 16516.08 117.17 o 6 0 2 9159.68 8800.42 89.17 o 8 0 2 3889.49 3456.20 57.48 o 10 0 2 2993.28 2913.82 64.85 o 12 0 2 225.87 195.29 36.85 o 14 0 2 1762.07 1676.52 59.69 o -15 1 2 734.35 789.25 70.01 o -13 1 2 442.35 503.32 36.11 o -11 1 2 572.27 580.70 26.53 o -9 1 2 2326.88 2324.28 62.64 o -7 1 2 1197.24 1025.07 28.74 o -5 1 2 1598.73 1509.23 65.59 o -3 1 2 66151.65 66607.43 754.62 o -1 1 2 17823.89 17049.62 311.72 o 1 1 2 11549.59 12499.07 302.88 o 3 1 2 7006.72 7016.31 81.06 o 5 1 2 132.24 176.86 24.32 o 7 1 2 300.17 258.66 14.74 o 9 1 2 1225.03 1156.98 39.79 o 11 1 2 1013.50 1039.81 35.37 o 13 1 2 1952.80 2046.45 85.48 o -14 2 2 232.85 235.08 28.00 o -12 2 2 175.46 206.34 37.58 o -10 2 2 4907.06 4874.79 112.75 o -8 2 2 4401.22 4185.76 67.80 o -6 2 2 706.79 707.45 18.42 o -4 2 2 6479.62 6584.47 63.38 o -2 2 2 32089.05 32558.31 212.97 o 0 2 2 15843.38 16073.92 186.44 o 2 2 2 1065.59 976.43 29.48 o 4 2 2 9144.12 8925.70 147.39 o 6 2 2 5583.69 5324.32 128.96 o 8 2 2 3169.93 3195.33 43.48 o 10 2 2 434.49 446.58 28.74 o 12 2 2 2803.14 2680.21 82.54 o 14 2 2 776.60 789.25 64.11 o -15 3 2 185.73 176.86 47.90 o -13 3 2 717.50 682.40 51.59 o -11 3 2 1301.85 1235.09 41.27 o -9 3 2 2473.43 2233.64 53.06 o -7 3 2 3916.94 3755.40 87.69 o -5 3 2 19302.44 18817.51 453.95 o -3 3 2 2638.71 2315.43 28.74 o -1 3 2 7313.66 7199.07 38.32 o 1 3 2 1723.34 1897.60 33.90 o 3 3 2 19974.66 19395.26 289.61 o 5 3 2 3699.77 3708.97 105.38 o 7 3 2 6188.65 5788.59 137.81 o 9 3 2 2299.08 2225.53 92.85 o 11 3 2 2014.21 1930.76 72.96 o 13 3 2 648.28 563.01 39.79 o -14 4 2 659.64 712.61 29.48 o -12 4 2 3199.54 3069.31 159.91 o -10 4 2 325.99 362.57 35.37 o -8 4 2 30.68 35.37 15.48 o -6 4 2 4913.80 5328.00 152.54 o -4 4 2 11382.58 11307.46 100.96 o -2 4 2 20348.42 20438.02 33.16 o 0 4 2 2558.38 2791.49 18.42 o 2 4 2 6265.88 6049.46 99.49 o 4 4 2 3821.09 4036.17 83.27 o 6 4 2 5760.32 5820.27 151.81 o 8 4 2 1280.43 1272.68 37.58 o 10 4 2 765.31 761.25 42.01 o 12 4 2 59.01 65.59 19.90 o 14 4 2 325.09 347.09 49.37 o -13 5 2 1738.27 1578.50 129.70 o -11 5 2 1603.30 1625.67 60.43 o -9 5 2 352.33 349.30 15.48 o -7 5 2 170.68 140.75 15.48 o -5 5 2 7527.76 6314.02 509.96 o -3 5 2 29159.87 29263.49 210.76 o -1 5 2 2676.45 2719.27 26.53 o 1 5 2 1821.36 1490.81 19.16 o 3 5 2 34186.43 35811.86 828.31 o 5 5 2 15496.07 15789.46 93.59 o 7 5 2 6337.36 6008.19 96.54 o 9 5 2 938.76 908.63 28.74 o 11 5 2 117.01 100.22 28.74 o 13 5 2 126.93 117.91 29.48 o -14 6 2 58.53 42.01 30.95 o -12 6 2 1475.95 1333.84 110.54 o -10 6 2 1234.24 1169.51 64.85 o -8 6 2 1947.55 1922.65 45.69 o -6 6 2 580.15 431.84 16.95 o -4 6 2 18436.78 18980.37 709.66 o -2 6 2 7531.29 7389.20 72.22 o 0 6 2 960.32 1336.79 23.58 o 2 6 2 491.00 451.00 17.69 o 4 6 2 7171.82 7130.54 106.85 o 6 6 2 799.38 814.31 35.37 o 8 6 2 1371.19 1239.52 50.85 o 10 6 2 1134.82 994.86 64.11 o 12 6 2 407.77 354.46 46.43 o -13 7 2 14.12 11.79 27.27 o -11 7 2 3235.09 2825.39 307.30 o -9 7 2 2563.29 2274.90 141.49 o -7 7 2 3795.22 3599.17 28.00 o -5 7 2 17.60 20.63 16.95 o -3 7 2 12505.03 12889.65 126.75 o -1 7 2 501.87 411.94 10.32 o 1 7 2 7069.04 6998.63 86.22 o 3 7 2 3909.49 3632.33 36.11 o 5 7 2 9416.95 9142.35 73.69 o 7 7 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