#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2217539.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_2217539_Fobs loop_ _publ_author_name 'Guo, Hang-Ming' 'Li, Hua-Qiong' 'Zhao, Guo-Liang' 'Ng, Seik Weng' _publ_section_title ; Bis(1-adamantylammonium) tetrachloridocobaltate(II) ; _journal_coeditor_code HJ2005 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m415 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.087 _cell_angle_gamma 90.000 _cell_length_a 30.6005 _cell_length_b 7.3046 _cell_length_c 11.0009 _exptl_crystal_F_000 1060.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hj2005Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 332.16 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 4 0 0 1264.46 1514.88 23.05 o 6 0 0 45523.04 44216.12 553.46 o 8 0 0 3137.39 3097.00 56.86 o 10 0 0 7078.90 7431.88 106.04 o 12 0 0 4976.03 5273.26 60.43 o 14 0 0 708.41 836.65 26.20 o 16 0 0 6169.30 7247.84 91.63 o 18 0 0 761.28 690.41 19.06 o 20 0 0 974.46 1023.93 34.20 o 22 0 0 70.46 69.82 22.55 o 24 0 0 163.09 147.04 16.91 o 26 0 0 1010.37 901.42 35.56 o 28 0 0 2036.92 1778.64 66.17 o 30 0 0 1661.24 1875.56 70.44 o 32 0 0 387.07 372.33 36.89 o 34 0 0 54.13 119.80 36.44 o 36 0 0 2.12 -8.45 25.14 o 38 0 0 9.32 16.59 31.55 o 1 1 0 474.47 419.83 8.99 o 3 1 0 814.13 817.14 15.05 o 5 1 0 301.79 343.94 7.93 o 7 1 0 7169.38 7008.77 83.46 o 9 1 0 11045.71 10602.33 101.07 o 11 1 0 7520.84 7538.05 76.07 o 13 1 0 12371.73 12991.91 114.87 o 15 1 0 218.18 204.80 10.29 o 17 1 0 4515.15 4442.77 91.44 o 19 1 0 171.20 124.72 9.14 o 21 1 0 285.22 211.97 14.22 o 23 1 0 1443.01 1354.04 32.24 o 25 1 0 1115.09 1070.16 40.15 o 27 1 0 1129.59 1121.76 31.95 o 29 1 0 297.74 311.36 20.49 o 31 1 0 123.28 107.93 20.27 o 33 1 0 80.69 64.91 21.26 o 35 1 0 73.92 48.65 26.31 o 37 1 0 362.66 433.95 44.41 o 0 2 0 17265.99 15685.24 211.08 o 2 2 0 14801.03 13568.06 148.95 o 4 2 0 481.60 468.69 8.56 o 6 2 0 4209.16 4246.29 47.12 o 8 2 0 59.93 123.13 6.27 o 10 2 0 2047.17 2280.92 28.63 o 12 2 0 5812.69 5925.53 70.50 o 14 2 0 11281.03 11064.02 101.38 o 16 2 0 7884.32 7717.58 82.64 o 18 2 0 8073.69 8011.91 97.08 o 20 2 0 2844.71 2886.71 42.71 o 22 2 0 245.76 244.58 13.60 o 24 2 0 812.71 821.14 25.94 o 26 2 0 1274.81 1288.98 33.93 o 28 2 0 801.41 826.99 31.92 o 30 2 0 166.77 175.92 28.16 o 32 2 0 9.71 7.79 13.41 o 34 2 0 189.45 224.22 32.23 o 36 2 0 268.35 286.64 61.84 o 1 3 0 30.21 21.07 2.08 o 3 3 0 559.54 598.49 31.87 o 5 3 0 201.12 191.78 20.68 o 7 3 0 1463.44 1338.09 35.39 o 9 3 0 3271.25 3124.41 40.12 o 11 3 0 5605.97 5344.54 58.29 o 13 3 0 768.52 683.71 15.57 o 15 3 0 1010.73 956.73 20.35 o 17 3 0 144.24 165.34 10.51 o 19 3 0 2567.18 2554.90 39.53 o 21 3 0 2239.53 2315.71 38.71 o 23 3 0 2014.12 1974.82 37.40 o 25 3 0 256.96 282.28 28.67 o 27 3 0 1001.49 1010.86 40.04 o 29 3 0 32.69 43.44 15.15 o 31 3 0 321.35 270.20 32.48 o 33 3 0 41.53 26.36 19.72 o 35 3 0 33.85 30.01 21.75 o 0 4 0 40391.44 38559.88 415.91 o 2 4 0 23960.13 23916.31 302.82 o 4 4 0 8343.17 7708.83 154.62 o 6 4 0 1902.28 1602.23 36.38 o 8 4 0 708.57 853.16 21.63 o 10 4 0 369.96 455.66 17.66 o 12 4 0 216.94 215.89 12.23 o 14 4 0 79.94 93.39 11.41 o 16 4 0 2.00 5.45 7.58 o 18 4 0 35.53 58.51 12.09 o 20 4 0 153.59 156.78 16.27 o 22 4 0 317.09 278.61 23.35 o 24 4 0 50.01 56.86 14.37 o 26 4 0 417.26 445.09 38.07 o 28 4 0 752.49 732.87 65.86 o 30 4 0 550.62 473.11 59.95 o 32 4 0 231.67 217.52 46.72 o 34 4 0 12.94 -9.98 23.51 o 1 5 0 4.85 13.74 10.19 o 3 5 0 18.85 -7.69 9.31 o 5 5 0 0.65 9.79 7.35 o 7 5 0 488.39 530.71 35.97 o 9 5 0 1512.10 1598.20 70.71 o 11 5 0 1194.10 1120.91 31.17 o 13 5 0 1534.66 1337.33 41.87 o 15 5 0 0.70 7.66 8.70 o 17 5 0 537.35 564.53 28.59 o 19 5 0 3.31 7.50 10.47 o 21 5 0 60.39 58.92 14.09 o 23 5 0 147.53 229.22 23.72 o 25 5 0 411.37 526.39 45.81 o 27 5 0 195.56 252.63 31.86 o 29 5 0 54.52 40.92 25.85 o 31 5 0 102.88 95.99 34.10 o 0 6 0 6017.91 5780.84 176.60 o 2 6 0 10.99 8.65 11.51 o 4 6 0 283.21 317.03 28.91 o 6 6 0 320.26 256.71 32.67 o 8 6 0 50.68 43.65 14.49 o 10 6 0 1269.53 1196.49 47.90 o 12 6 0 753.89 876.50 68.81 o 14 6 0 1443.64 1737.62 92.22 o 16 6 0 3281.01 3441.25 139.35 o 18 6 0 826.36 872.32 71.76 o 20 6 0 333.72 413.87 54.25 o 22 6 0 249.81 330.10 50.89 o 24 6 0 121.17 144.95 41.12 o 26 6 0 143.74 49.77 31.76 o 28 6 0 122.75 85.81 38.68 o 1 7 0 5.68 5.86 14.09 o 3 7 0 17.36 48.35 16.91 o 5 7 0 43.99 54.79 21.02 o 7 7 0 0.14 9.02 13.85 o 9 7 0 61.31 71.58 20.02 o 11 7 0 256.99 158.18 38.07 o 13 7 0 410.28 338.24 52.73 o 15 7 0 5.45 -28.55 19.03 o 17 7 0 1.51 4.17 22.90 o 19 7 0 62.22 41.63 29.01 o 21 7 0 144.56 160.72 41.73 o 23 7 0 264.63 215.28 48.45 o 25 7 0 113.29 93.34 36.85 o 0 8 0 1429.64 1235.91 83.16 o 2 8 0 1450.62 1539.20 66.62 o 4 8 0 654.27 651.55 78.53 o 6 8 0 102.91 79.32 22.85 o 8 8 0 160.96 133.34 38.48 o 10 8 0 148.69 183.63 44.48 o 12 8 0 34.77 9.16 27.99 o 14 8 0 9.08 20.26 29.42 o 16 8 0 0.68 1.22 26.67 o 18 8 0 1.91 14.05 30.03 o 20 8 0 1.60 -2.65 29.31 o 1 9 0 2.20 -12.94 19.34 o 3 9 0 0.03 1.63 20.76 o 5 9 0 2.22 16.81 26.52 o 7 9 0 19.55 5.19 31.25 o 9 9 0 50.77 32.47 34.91 o 11 9 0 88.79 61.58 37.05 o -38 0 1 132.51 74.81 38.27 o -36 0 1 42.19 54.05 30.13 o -34 0 1 18.10 25.85 25.24 o -32 0 1 38.54 33.13 18.44 o -30 0 1 132.94 151.46 50.39 o -28 0 1 1443.32 1373.84 67.49 o -26 0 1 1533.87 1428.22 55.16 o -24 0 1 194.58 157.89 17.09 o -22 0 1 236.01 234.37 18.62 o -20 0 1 206.98 216.73 25.39 o -18 0 1 194.75 227.74 11.52 o -16 0 1 12540.38 13086.43 152.08 o -14 0 1 6304.01 6294.92 79.05 o -12 0 1 14970.50 14420.39 167.48 o -10 0 1 27391.41 26926.19 455.84 o -8 0 1 6113.18 6598.78 93.73 o -6 0 1 13101.13 12349.59 161.85 o -4 0 1 2.28 0.27 3.34 o -2 0 1 533.31 629.98 14.32 o 0 0 1 1072.17 983.36 15.60 o 2 0 1 624.04 699.39 16.74 o 4 0 1 1233.45 1128.62 20.19 o 6 0 1 21133.27 21271.78 258.31 o 8 0 1 16067.95 16498.78 161.22 o 10 0 1 46242.64 47247.06 407.86 o 12 0 1 571.21 677.91 13.48 o 14 0 1 2002.71 2500.32 31.97 o 16 0 1 7109.10 7802.04 86.64 o 18 0 1 237.88 164.25 11.23 o 20 0 1 745.53 752.36 30.17 o 22 0 1 4.61 28.99 10.47 o 24 0 1 64.52 63.17 13.47 o 26 0 1 17.19 -2.17 13.33 o 28 0 1 416.60 480.90 38.69 o 30 0 1 17.95 41.56 19.31 o 32 0 1 48.91 48.65 29.11 o 34 0 1 434.05 309.23 52.01 o 36 0 1 592.98 446.14 62.90 o -37 1 1 70.09 91.44 27.16 o -35 1 1 44.36 38.96 20.61 o -33 1 1 0.50 -8.71 11.81 o -31 1 1 158.51 172.20 18.84 o -29 1 1 294.98 316.51 20.45 o -27 1 1 504.72 539.14 23.52 o -25 1 1 393.46 385.95 19.39 o -23 1 1 448.86 546.66 22.31 o -21 1 1 1247.13 1243.83 29.03 o -19 1 1 2715.55 2581.02 38.58 o -17 1 1 2765.96 2446.83 40.25 o -15 1 1 1729.01 1612.73 27.52 o -13 1 1 4654.00 4927.73 65.46 o -11 1 1 45.75 67.77 9.35 o -9 1 1 924.59 1019.05 18.33 o -7 1 1 237.36 189.46 7.10 o -5 1 1 6764.99 6144.03 71.34 o -3 1 1 110327.95 96887.49 996.69 o -1 1 1 36.00 82.71 3.35 o 1 1 1 682.77 400.30 5.47 o 3 1 1 56629.79 55216.60 477.59 o 5 1 1 976.61 1248.99 18.05 o 7 1 1 14118.37 14470.53 142.46 o 9 1 1 6910.39 6633.74 65.22 o 11 1 1 9450.26 9126.01 76.50 o 13 1 1 29836.12 30865.13 252.15 o 15 1 1 1301.93 1283.45 20.73 o 17 1 1 25.99 49.21 6.71 o 19 1 1 2.93 11.45 5.35 o 21 1 1 26.54 23.21 7.58 o 23 1 1 475.21 474.80 20.80 o 25 1 1 1028.21 893.28 34.87 o 27 1 1 1432.48 1368.89 35.84 o 29 1 1 705.46 703.32 33.00 o 31 1 1 196.26 165.26 21.84 o 33 1 1 43.57 43.18 20.14 o 35 1 1 40.05 26.94 20.89 o 37 1 1 11.75 6.09 20.25 o -38 2 1 4.33 17.91 22.19 o -36 2 1 152.66 231.15 36.29 o -34 2 1 692.85 937.59 141.94 o -32 2 1 238.52 228.66 24.52 o -30 2 1 1940.29 2041.65 51.31 o -28 2 1 2918.00 3051.91 62.72 o -26 2 1 5398.95 5357.88 79.29 o -24 2 1 5503.60 5422.95 77.67 o -22 2 1 919.46 971.04 23.24 o -20 2 1 8.38 8.72 5.73 o -18 2 1 540.16 537.28 16.09 o -16 2 1 2181.10 2059.59 31.48 o -14 2 1 40.61 19.78 4.59 o -12 2 1 550.33 552.58 14.83 o -10 2 1 467.43 494.59 11.02 o -8 2 1 7.39 3.50 2.84 o -6 2 1 4731.73 4635.45 47.26 o -4 2 1 1.02 -3.08 2.06 o -2 2 1 6372.26 6414.96 56.30 o 0 2 1 19925.64 20543.75 169.25 o 2 2 1 27648.17 27794.84 299.98 o 4 2 1 18891.94 19110.36 185.97 o 6 2 1 5197.88 5329.63 58.41 o 8 2 1 145.39 126.06 10.03 o 10 2 1 101.34 150.69 7.32 o 12 2 1 172.97 193.72 7.17 o 14 2 1 165.02 183.16 7.58 o 16 2 1 491.36 562.73 14.63 o 18 2 1 2965.82 2834.96 49.66 o 20 2 1 3595.94 3501.61 49.57 o 22 2 1 1679.00 1651.84 32.28 o 24 2 1 1902.42 1880.39 54.27 o 26 2 1 767.66 738.11 26.98 o 28 2 1 169.68 173.44 16.44 o 30 2 1 20.89 15.41 13.52 o 32 2 1 23.91 25.19 19.29 o 34 2 1 220.43 254.16 34.95 o 36 2 1 314.04 336.26 73.39 o -37 3 1 120.43 113.19 39.39 o -35 3 1 0.64 -18.61 18.19 o -33 3 1 21.74 32.44 19.51 o -31 3 1 54.41 60.79 19.28 o -29 3 1 200.05 181.28 21.74 o -27 3 1 153.08 167.87 20.35 o -25 3 1 32.22 25.47 10.02 o -23 3 1 359.32 372.95 16.72 o -21 3 1 2207.76 2055.02 35.57 o -19 3 1 71.29 101.56 9.28 o -17 3 1 2525.28 2666.68 38.55 o -15 3 1 6151.09 6069.87 67.85 o -13 3 1 1078.48 1156.69 20.41 o -11 3 1 1721.94 1693.47 25.07 o -9 3 1 3520.63 4319.25 48.03 o -7 3 1 1367.91 1206.61 18.27 o -5 3 1 22220.58 22396.95 199.71 o -3 3 1 69.55 70.68 4.83 o -1 3 1 8303.94 8772.95 76.45 o 1 3 1 10235.62 11327.17 149.93 o 3 3 1 2343.50 2763.14 48.04 o 5 3 1 3158.09 3592.20 74.16 o 7 3 1 4734.78 4732.38 54.09 o 9 3 1 8999.24 8604.96 93.20 o 11 3 1 8741.42 8254.11 91.20 o 13 3 1 5163.91 4796.92 56.03 o 15 3 1 3495.09 3417.77 45.85 o 17 3 1 567.80 548.54 22.84 o 19 3 1 344.65 384.09 15.91 o 21 3 1 9.52 29.37 16.62 o 23 3 1 458.28 517.05 22.12 o 25 3 1 353.95 355.76 26.89 o 27 3 1 514.42 607.60 37.25 o 29 3 1 434.23 487.37 39.12 o 31 3 1 57.61 50.29 20.72 o 33 3 1 14.93 29.32 21.30 o 35 3 1 35.94 95.68 37.25 o -34 4 1 148.61 177.93 43.77 o -32 4 1 64.38 107.28 36.03 o -30 4 1 30.22 57.61 28.81 o -28 4 1 302.37 307.14 33.91 o -26 4 1 486.51 509.27 30.69 o -24 4 1 1019.23 1187.50 41.56 o -22 4 1 383.88 308.36 25.23 o -20 4 1 12.79 29.80 9.97 o -18 4 1 2287.72 2257.63 51.85 o -16 4 1 989.18 915.26 37.24 o -14 4 1 3992.79 3987.70 64.50 o -12 4 1 5777.76 5563.50 97.64 o -10 4 1 5630.65 5600.98 62.45 o -8 4 1 4868.72 4809.90 60.62 o -6 4 1 619.33 595.52 14.68 o -4 4 1 114.05 172.22 7.14 o -2 4 1 79.52 107.89 8.69 o 0 4 1 125.60 144.18 19.01 o 2 4 1 8.05 16.88 8.47 o 4 4 1 1009.10 1018.30 28.14 o 6 4 1 4046.35 3973.61 68.64 o 8 4 1 4891.87 5219.98 72.43 o 10 4 1 4950.70 5317.21 74.65 o 12 4 1 1661.81 1667.88 49.76 o 14 4 1 20.37 10.68 8.21 o 16 4 1 22.15 40.23 9.99 o 18 4 1 15.06 22.19 9.31 o 20 4 1 16.91 22.75 10.33 o 22 4 1 46.07 68.99 14.68 o 24 4 1 7.87 1.20 11.50 o 26 4 1 16.06 43.48 19.49 o 28 4 1 0.81 -8.04 21.38 o 30 4 1 2.41 7.13 24.33 o 32 4 1 11.90 6.21 25.24 o 34 4 1 253.86 223.32 50.18 o -33 5 1 27.66 12.11 28.60 o -31 5 1 95.48 46.31 30.94 o -29 5 1 91.55 66.06 30.03 o -27 5 1 147.27 146.11 23.02 o -25 5 1 93.08 117.66 19.29 o -23 5 1 26.73 13.23 12.59 o -21 5 1 80.93 85.29 15.63 o -19 5 1 325.95 391.15 24.96 o -17 5 1 450.02 545.78 27.30 o -15 5 1 666.08 796.11 26.75 o -13 5 1 951.29 983.68 34.82 o -11 5 1 160.70 154.48 13.91 o -9 5 1 83.76 58.36 9.57 o -7 5 1 88.21 89.78 11.23 o -5 5 1 1208.24 1383.22 47.44 o -3 5 1 10419.36 10635.44 189.47 o -1 5 1 1560.80 1621.96 51.85 o 1 5 1 554.73 613.08 44.84 o 3 5 1 5075.11 5356.57 88.08 o 5 5 1 648.90 647.40 24.97 o 7 5 1 868.42 828.41 29.05 o 9 5 1 855.72 791.20 28.55 o 11 5 1 1194.53 1129.07 35.09 o 13 5 1 3579.11 3391.93 73.94 o 15 5 1 634.72 527.60 24.61 o 17 5 1 16.35 10.96 10.60 o 19 5 1 111.85 113.26 16.97 o 21 5 1 100.90 124.92 18.43 o 23 5 1 202.67 267.80 41.50 o 25 5 1 470.88 549.18 47.56 o 27 5 1 500.99 414.07 53.54 o 29 5 1 204.42 148.41 40.72 o 31 5 1 62.08 57.10 32.37 o -28 6 1 734.86 658.77 70.44 o -26 6 1 803.89 833.95 73.90 o -24 6 1 284.60 347.71 54.25 o -22 6 1 313.14 258.24 45.80 o -20 6 1 14.32 -1.93 21.68 o -18 6 1 81.29 83.47 29.82 o -16 6 1 84.96 32.06 22.90 o -14 6 1 51.76 54.25 26.16 o -12 6 1 62.30 56.39 23.72 o -10 6 1 16.56 18.43 11.24 o -8 6 1 101.05 130.38 16.82 o -6 6 1 5.98 8.76 12.01 o -4 6 1 50.85 61.05 15.96 o -2 6 1 159.96 171.28 23.58 o 0 6 1 1334.75 1288.36 50.35 o 2 6 1 2432.90 2284.16 69.81 o 4 6 1 1852.57 1795.11 84.79 o 6 6 1 562.03 518.41 34.81 o 8 6 1 149.26 136.67 20.84 o 10 6 1 95.58 145.45 34.46 o 12 6 1 52.03 37.15 24.43 o 14 6 1 60.56 61.07 25.24 o 16 6 1 589.53 421.10 54.25 o 18 6 1 167.05 143.83 35.73 o 20 6 1 206.83 258.24 45.50 o 22 6 1 775.17 858.79 75.53 o 24 6 1 579.85 641.06 70.03 o 26 6 1 311.11 348.93 57.00 o -25 7 1 4.56 -16.08 27.18 o -23 7 1 30.82 -8.24 29.21 o -21 7 1 31.71 75.42 32.98 o -19 7 1 174.88 145.05 39.29 o -17 7 1 350.62 252.23 46.42 o -15 7 1 375.67 427.92 57.61 o -13 7 1 711.42 713.23 68.20 o -11 7 1 148.78 174.36 37.36 o -9 7 1 3.22 11.75 14.39 o -7 7 1 42.98 35.56 16.61 o -5 7 1 256.22 269.25 30.34 o -3 7 1 1388.51 1251.73 57.56 o -1 7 1 298.46 342.45 33.79 o 1 7 1 144.23 157.48 38.93 o 3 7 1 937.13 782.55 45.78 o 5 7 1 354.86 320.34 33.49 o 7 7 1 486.06 496.29 38.17 o 9 7 1 326.85 342.82 51.61 o 11 7 1 583.78 642.49 66.06 o 13 7 1 1452.03 1360.40 88.86 o 15 7 1 342.82 223.93 45.40 o 17 7 1 47.44 5.70 27.08 o 19 7 1 11.48 -27.18 21.68 o 21 7 1 1.18 35.42 29.21 o 23 7 1 41.41 57.00 33.49 o 25 7 1 30.68 25.04 34.91 o -20 8 1 37.67 75.22 38.68 o -18 8 1 184.45 169.07 46.82 o -16 8 1 163.78 120.01 40.92 o -14 8 1 447.96 477.28 66.16 o -12 8 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