#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205948.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_2205948_Fobs loop_ _publ_author_name 'Li, Xue-Mei' 'Feng, Si-Si' 'Zhang, Hong-Mei' 'Su, Ying-Lan' 'Qin, Shi-Dong' 'Lu, Li-Ping' 'Xue, * Wan-Hua' 'Zhu, Miao-Li' _publ_section_title ; Bis{[tris(1H-benzimidazol-2-ylmethyl)amine]chlorocobalt(II)} tetrachlorocobaltate(II) methanol tetrasolvate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1067 _journal_page_last m1069 _journal_volume 61 _journal_year 2005 _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 94.372 _cell_angle_gamma 90.000 _cell_length_a 23.4320 _cell_length_b 16.7520 _cell_length_c 16.1340 _exptl_crystal_F_000 2732.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hb6195Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' F85-9 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 488.04 _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 238182.83 219543.45 1400.66 o 4 0 0 2737.80 3043.10 363.58 o 6 0 0 56637.54 61984.22 1724.82 o 8 0 0 35702.87 42661.94 1022.35 o 10 0 0 38412.79 38912.66 723.76 o 12 0 0 4823.92 3613.87 839.04 o 14 0 0 7600.05 7469.35 510.37 o 16 0 0 3586.24 3387.43 474.00 o 18 0 0 12.97 151.33 267.79 o 20 0 0 2859.30 2752.24 776.49 o 22 0 0 2830.84 2903.22 869.24 o 24 0 0 668.41 317.07 599.63 o 26 0 0 856.39 1143.17 821.79 o 1 1 0 2374.25 1671.52 493.94 o 3 1 0 7803.48 13725.08 472.74 o 5 1 0 7934.53 8632.96 523.61 o 7 1 0 12916.14 14491.58 506.96 o 9 1 0 298.88 830.16 120.38 o 11 1 0 2.94 325.47 113.94 o 13 1 0 660.48 519.81 131.32 o 15 1 0 9.74 104.41 127.93 o 17 1 0 738.06 1080.70 246.90 o 19 1 0 63.70 402.71 327.90 o 21 1 0 875.48 846.46 426.26 o 23 1 0 176.18 464.60 387.14 o 25 1 0 182.50 124.93 454.23 o 27 1 0 204.02 236.68 508.47 o 0 2 0 155828.17 193502.06 1768.68 o 2 2 0 313.78 345.49 68.96 o 4 2 0 68205.02 75039.09 1235.47 o 6 2 0 10889.52 10507.85 349.14 o 8 2 0 2277.84 3151.14 322.90 o 10 2 0 2787.97 3700.83 212.50 o 12 2 0 8534.65 7741.23 571.80 o 14 2 0 1.86 406.66 129.73 o 16 2 0 2070.53 1755.83 270.20 o 18 2 0 922.12 892.51 297.04 o 20 2 0 935.87 732.11 379.86 o 22 2 0 12.99 20.84 342.81 o 24 2 0 91.80 0.00 381.90 o 26 2 0 73.77 0.00 447.95 o 1 3 0 13202.58 11676.96 266.64 o 3 3 0 26291.02 33586.42 813.71 o 5 3 0 154.67 1730.50 310.78 o 7 3 0 230.76 658.70 148.19 o 9 3 0 57.80 236.18 111.50 o 11 3 0 774.01 776.60 139.79 o 13 3 0 750.82 1378.51 181.62 o 15 3 0 4396.30 4888.32 293.96 o 17 3 0 4096.55 3882.74 357.80 o 19 3 0 518.92 539.24 319.19 o 21 3 0 590.62 430.24 373.03 o 23 3 0 13.97 31.06 373.12 o 25 3 0 260.48 328.76 485.77 o 27 3 0 557.33 235.07 513.99 o 0 4 0 50244.13 74834.52 1184.15 o 2 4 0 24.17 1314.55 206.64 o 4 4 0 28410.05 28728.37 1539.35 o 6 4 0 371.51 541.83 149.99 o 8 4 0 9202.23 9286.05 535.22 o 10 4 0 7.07 74.07 110.70 o 12 4 0 3376.53 3659.54 376.70 o 14 4 0 53.53 287.79 157.81 o 16 4 0 328.11 671.74 246.42 o 18 4 0 182.93 228.21 190.74 o 20 4 0 65.96 0.00 310.42 o 22 4 0 124.34 338.36 347.30 o 24 4 0 0.44 198.44 402.09 o 26 4 0 279.50 599.32 451.04 o 1 5 0 9878.43 11287.74 417.01 o 3 5 0 892.38 1880.35 211.61 o 5 5 0 416.16 525.20 144.62 o 7 5 0 801.90 536.62 166.35 o 9 5 0 13309.68 12286.93 905.19 o 11 5 0 17485.58 19574.37 548.30 o 13 5 0 843.06 862.59 189.65 o 15 5 0 7439.20 6709.85 652.47 o 17 5 0 1569.08 1676.07 360.12 o 19 5 0 3380.77 2935.82 922.09 o 21 5 0 1143.63 1837.51 478.70 o 23 5 0 76.38 195.35 363.75 o 25 5 0 6.04 174.29 422.08 o 0 6 0 146.19 36.87 118.10 o 2 6 0 1056.26 783.96 144.61 o 4 6 0 246.36 372.12 141.31 o 6 6 0 7841.07 7782.68 370.39 o 8 6 0 5300.53 4564.68 304.34 o 10 6 0 17843.13 15889.99 592.97 o 12 6 0 8841.96 9001.11 409.67 o 14 6 0 5421.69 5019.23 389.51 o 16 6 0 2898.84 2614.80 397.79 o 18 6 0 842.47 744.35 297.65 o 20 6 0 2980.28 2502.34 587.88 o 22 6 0 464.56 587.14 398.73 o 24 6 0 56.25 316.36 423.92 o 26 6 0 153.02 613.58 553.25 o 1 7 0 1712.51 1568.28 207.24 o 3 7 0 1121.96 1384.40 197.41 o 5 7 0 38.29 112.29 123.64 o 7 7 0 6203.48 5928.82 350.86 o 9 7 0 2290.39 2172.86 289.07 o 11 7 0 1133.00 1290.69 353.13 o 13 7 0 1986.79 2223.84 280.19 o 15 7 0 425.79 738.87 249.96 o 17 7 0 0.71 71.06 255.93 o 19 7 0 99.56 230.22 321.81 o 21 7 0 227.98 385.33 402.48 o 23 7 0 369.56 101.10 433.52 o 25 7 0 4.39 308.23 435.60 o 0 8 0 26424.12 18845.25 677.30 o 2 8 0 3064.52 2540.72 249.56 o 4 8 0 6733.74 6416.45 351.19 o 6 8 0 18174.24 13189.40 522.83 o 8 8 0 671.67 974.51 231.65 o 10 8 0 3951.29 4049.34 386.24 o 12 8 0 2603.21 2428.77 338.63 o 14 8 0 949.65 1039.39 233.09 o 16 8 0 3799.33 4223.43 508.30 o 18 8 0 223.34 181.64 269.59 o 20 8 0 1038.21 1221.45 478.62 o 22 8 0 1110.87 1609.34 528.58 o 24 8 0 107.39 85.29 454.94 o 1 9 0 854.64 913.76 178.80 o 3 9 0 1153.51 1245.49 218.38 o 5 9 0 6234.30 7358.82 386.36 o 7 9 0 8366.38 8417.51 464.72 o 9 9 0 67.97 410.98 199.21 o 11 9 0 2564.74 2925.85 376.01 o 13 9 0 156.77 158.27 226.69 o 15 9 0 28.46 171.18 267.49 o 17 9 0 232.38 235.18 290.66 o 19 9 0 113.31 357.68 316.34 o 21 9 0 265.77 365.58 466.64 o 23 9 0 7.13 252.20 440.77 o 0 10 0 109.74 777.17 310.60 o 2 10 0 1507.47 2765.22 328.46 o 4 10 0 27181.45 27650.87 760.03 o 6 10 0 7089.67 5724.58 398.34 o 8 10 0 108.77 567.40 199.19 o 10 10 0 230.66 731.26 260.50 o 12 10 0 277.95 101.33 200.89 o 14 10 0 1.37 179.93 231.56 o 16 10 0 658.17 545.46 308.36 o 18 10 0 37.80 234.67 330.33 o 20 10 0 28.81 353.74 537.07 o 22 10 0 404.15 968.46 694.53 o 24 10 0 46.47 724.73 640.61 o 1 11 0 9955.44 9253.79 530.81 o 3 11 0 365.39 580.02 184.67 o 5 11 0 1227.54 2159.14 291.72 o 7 11 0 617.03 530.33 224.77 o 9 11 0 5118.90 5460.96 498.82 o 11 11 0 1668.79 2007.21 361.73 o 13 11 0 2986.96 2471.45 567.56 o 15 11 0 149.91 326.40 359.20 o 17 11 0 15.37 146.61 347.38 o 19 11 0 1.24 0.00 419.78 o 21 11 0 1005.27 489.62 578.06 o 23 11 0 158.24 0.00 582.37 o 0 12 0 4170.08 4838.56 711.79 o 2 12 0 350.91 431.56 189.96 o 4 12 0 242.91 514.17 191.19 o 6 12 0 668.40 872.23 318.01 o 8 12 0 1009.90 1045.02 445.41 o 10 12 0 378.76 538.86 323.06 o 12 12 0 30.59 19.28 335.58 o 14 12 0 52.47 162.46 387.51 o 16 12 0 345.04 558.36 451.52 o 18 12 0 8.43 350.56 492.86 o 20 12 0 78.28 0.00 619.04 o 22 12 0 14.88 120.79 685.90 o 1 13 0 4351.06 4214.50 637.79 o 3 13 0 141.39 98.59 205.95 o 5 13 0 552.09 820.81 294.66 o 7 13 0 6.95 100.90 263.34 o 9 13 0 53.80 359.41 320.43 o 11 13 0 972.53 1731.17 455.08 o 13 13 0 150.32 414.09 368.41 o 15 13 0 606.34 586.50 474.62 o 17 13 0 254.07 77.85 439.44 o 19 13 0 19.67 266.52 512.02 o 21 13 0 124.24 1052.58 856.30 o 0 14 0 432.39 349.42 463.74 o 2 14 0 1943.06 1756.36 499.69 o 4 14 0 4953.29 4675.83 712.50 o 6 14 0 1263.74 1728.01 787.28 o 8 14 0 221.16 104.85 315.35 o 10 14 0 512.51 868.73 400.53 o 12 14 0 21.09 170.48 323.32 o 14 14 0 740.59 663.91 462.06 o 16 14 0 425.53 521.05 435.39 o 18 14 0 32.25 438.62 579.18 o 1 15 0 0.34 318.18 401.40 o 3 15 0 160.42 277.69 325.02 o 5 15 0 84.72 273.36 388.29 o 7 15 0 458.51 606.61 411.17 o 9 15 0 289.73 0.00 565.11 o 11 15 0 0.19 222.16 591.00 o 13 15 0 164.36 446.48 578.06 o 15 15 0 47.44 701.00 657.86 o 17 15 0 46.53 51.17 451.40 o 0 16 0 908.50 925.32 741.98 o 2 16 0 248.93 104.21 387.89 o 4 16 0 23.90 448.09 406.54 o 6 16 0 18.07 71.23 416.77 o 8 16 0 128.04 0.00 384.20 o 10 16 0 534.03 831.66 558.29 o 12 16 0 304.52 237.26 642.76 o 14 16 0 191.12 440.01 713.94 o 16 16 0 468.34 1373.96 916.69 o 1 17 0 181.00 178.58 451.74 o 3 17 0 439.18 628.96 461.31 o 5 17 0 13.21 228.63 432.37 o 7 17 0 21.43 299.03 475.23 o 9 17 0 61.24 294.59 459.74 o 11 17 0 254.15 453.57 549.19 o 13 17 0 15.72 331.23 540.92 o 0 18 0 637.13 332.17 690.22 o 2 18 0 32.79 259.52 517.42 o 4 18 0 0.36 452.95 529.65 o 6 18 0 21.41 119.63 407.41 o 8 18 0 11.75 0.00 450.34 o 10 18 0 6.12 0.00 503.49 o 1 19 0 168.22 412.71 572.36 o 3 19 0 33.26 42.11 483.32 o 5 19 0 51.10 366.76 566.97 o 7 19 0 87.74 267.47 705.31 o -27 1 1 598.90 472.24 566.83 o -25 1 1 1027.23 1105.87 559.80 o -23 1 1 1237.37 880.91 463.17 o -21 1 1 1185.17 1297.71 464.29 o -19 1 1 1446.21 788.74 391.83 o -17 1 1 10529.13 7902.48 651.95 o -15 1 1 746.90 973.84 180.29 o -13 1 1 3625.45 3979.97 245.57 o -11 1 1 2488.78 3583.95 478.97 o -9 1 1 2452.94 4173.08 182.83 o -7 1 1 1881.28 2945.79 260.12 o -5 1 1 31412.21 44050.16 633.91 o -3 1 1 3343.17 1256.60 83.56 o -1 1 1 178256.11 149429.30 2167.71 o 1 1 1 37836.08 31793.41 377.01 o 3 1 1 41263.76 44364.33 456.99 o 5 1 1 213095.19 261761.53 1535.59 o 7 1 1 8.90 964.81 184.81 o 9 1 1 24467.68 23580.62 748.35 o 11 1 1 864.76 1133.73 150.51 o 13 1 1 12722.54 13045.98 384.90 o 15 1 1 14623.55 12953.32 505.52 o 17 1 1 58.80 539.14 193.77 o 19 1 1 1638.16 2020.56 321.54 o 21 1 1 226.69 420.40 365.10 o 23 1 1 4.79 0.00 335.16 o 25 1 1 224.56 430.87 489.27 o 27 1 1 290.38 262.77 516.19 o -26 2 1 220.36 187.33 467.19 o -24 2 1 96.35 119.03 412.09 o -22 2 1 361.75 233.84 371.68 o -20 2 1 270.21 486.84 344.56 o -18 2 1 4536.64 4977.49 710.71 o -16 2 1 900.09 764.52 178.18 o -14 2 1 8525.70 6706.45 304.29 o -12 2 1 21222.46 23045.57 556.60 o -10 2 1 12475.43 10734.67 313.56 o -8 2 1 19742.09 19685.72 446.86 o -6 2 1 1220.90 2110.23 165.72 o -4 2 1 4879.16 7965.21 574.71 o -2 2 1 37016.15 41381.23 1393.36 o 0 2 1 19287.14 20462.35 412.39 o 2 2 1 360.17 978.79 97.30 o 4 2 1 33627.80 33072.59 1224.44 o 6 2 1 68560.13 75095.44 1525.79 o 8 2 1 84290.05 82375.26 843.34 o 10 2 1 727.94 537.71 123.06 o 12 2 1 201.67 239.23 114.33 o 14 2 1 4748.65 5322.46 296.32 o 16 2 1 113.65 161.93 155.57 o 18 2 1 635.51 569.08 223.12 o 20 2 1 2796.60 2643.37 542.18 o 22 2 1 498.65 632.72 443.79 o 24 2 1 71.23 128.61 400.30 o 26 2 1 276.01 437.19 526.91 o -27 3 1 32.27 415.45 537.07 o -25 3 1 132.94 467.52 436.56 o -23 3 1 269.93 376.93 383.91 o -21 3 1 2780.60 2382.52 729.04 o -19 3 1 32.43 523.30 326.38 o -17 3 1 201.33 455.32 247.17 o -15 3 1 5362.10 6624.13 379.52 o -13 3 1 5184.88 3884.54 311.58 o -11 3 1 1670.05 1222.09 182.08 o -9 3 1 245.15 405.71 126.39 o -7 3 1 8907.52 8417.23 299.13 o -5 3 1 11786.75 13557.17 651.04 o -3 3 1 89949.15 90891.18 859.61 o -1 3 1 410.17 145.22 69.05 o 1 3 1 6538.45 5588.80 180.06 o 3 3 1 4463.95 5106.96 210.01 o 5 3 1 2280.40 2741.80 360.02 o 7 3 1 1088.92 1516.50 175.22 o 9 3 1 12837.67 12989.69 645.42 o 11 3 1 9738.18 8718.10 304.47 o 13 3 1 3325.16 3633.75 262.54 o 15 3 1 5676.11 5187.41 391.27 o 17 3 1 0.56 34.28 158.30 o 19 3 1 673.63 938.61 314.72 o 21 3 1 556.66 572.68 376.31 o 23 3 1 32.42 0.00 351.36 o 25 3 1 6.94 0.00 454.83 o 27 3 1 37.99 105.54 531.46 o -26 4 1 2.98 462.17 415.85 o -24 4 1 379.50 601.77 467.15 o -22 4 1 720.80 772.26 410.89 o -20 4 1 1291.94 1664.35 480.23 o -18 4 1 3318.72 2857.18 504.20 o -16 4 1 1934.31 1641.85 262.43 o -14 4 1 805.46 1979.29 257.50 o -12 4 1 24179.34 24198.45 607.13 o -10 4 1 5326.65 4902.00 284.05 o -8 4 1 22197.68 22772.52 792.63 o -6 4 1 24135.93 29050.74 784.15 o -4 4 1 11578.24 11350.63 364.01 o -2 4 1 5018.92 4864.96 441.03 o 0 4 1 105.63 195.82 90.75 o 2 4 1 704.37 1002.32 218.45 o 4 4 1 162.44 213.95 105.37 o 6 4 1 19234.69 20600.60 529.38 o 8 4 1 95.77 59.25 118.50 o 10 4 1 18171.67 15577.01 461.70 o 12 4 1 1502.12 2616.67 254.88 o 14 4 1 17605.90 15586.33 555.85 o 16 4 1 3563.42 3246.82 331.12 o 18 4 1 2310.97 1621.47 301.34 o 20 4 1 1630.50 1521.34 464.95 o 22 4 1 217.17 444.28 385.99 o 24 4 1 226.19 0.00 384.42 o 26 4 1 362.20 200.78 522.69 o -25 5 1 66.09 490.19 447.90 o -23 5 1 17.49 191.25 380.14 o -21 5 1 198.76 645.27 543.55 o -19 5 1 32.78 291.54 343.34 o -17 5 1 2689.56 3463.53 426.10 o -15 5 1 1699.44 2429.61 283.58 o -13 5 1 423.52 124.84 153.44 o -11 5 1 4179.96 3386.46 500.61 o -9 5 1 4046.30 4856.72 368.35 o -7 5 1 25117.10 24130.43 1502.09 o -5 5 1 1556.66 1815.21 209.75 o -3 5 1 10080.11 16092.78 1295.88 o -1 5 1 862.62 801.71 175.55 o 1 5 1 6300.32 8821.17 322.17 o 3 5 1 1054.01 1101.50 240.12 o 5 5 1 5927.49 5478.62 281.11 o 7 5 1 964.31 1456.28 248.69 o 9 5 1 3012.58 4110.77 303.65 o 11 5 1 4025.26 3990.06 295.24 o 13 5 1 8352.47 8185.85 391.10 o 15 5 1 1506.27 1749.55 311.16 o 17 5 1 195.72 263.65 232.02 o 19 5 1 111.23 209.51 220.81 o 21 5 1 45.68 33.66 347.25 o 23 5 1 83.98 239.34 365.66 o 25 5 1 252.71 680.90 474.04 o -26 6 1 3.23 561.47 488.94 o -24 6 1 155.36 599.85 467.03 o -22 6 1 77.81 232.26 380.85 o -20 6 1 17.37 246.44 294.06 o -18 6 1 3425.17 3693.30 611.59 o -16 6 1 2369.79 2768.57 403.10 o -14 6 1 921.83 1076.72 219.53 o -12 6 1 2099.63 1612.19 231.06 o -10 6 1 110.60 230.65 154.93 o -8 6 1 10265.95 10377.27 460.90 o -6 6 1 2062.71 1955.58 272.32 o -4 6 1 137.71 132.22 113.07 o -2 6 1 4561.50 5346.85 492.83 o 0 6 1 857.15 850.26 145.42 o 2 6 1 907.77 787.53 150.04 o 4 6 1 6212.67 5985.31 318.29 o 6 6 1 1410.90 1175.82 195.66 o 8 6 1 1590.09 2153.55 261.54 o 10 6 1 5261.78 5460.52 395.14 o 12 6 1 437.82 549.73 162.63 o 14 6 1 3538.52 2759.33 374.83 o 16 6 1 19.21 132.77 203.45 o 18 6 1 1827.95 1819.23 402.16 o 20 6 1 1011.01 957.58 444.03 o 22 6 1 4.73 37.59 306.66 o 24 6 1 178.23 361.64 443.10 o 26 6 1 134.23 516.92 606.10 o -25 7 1 52.12 0.00 439.64 o -23 7 1 61.05 283.65 429.23 o -21 7 1 392.13 463.01 388.26 o -19 7 1 25.71 0.00 359.20 o -17 7 1 5418.95 6437.71 575.81 o -15 7 1 3368.46 2489.01 314.45 o -13 7 1 4242.66 4992.05 392.89 o -11 7 1 6402.86 6115.42 422.81 o -9 7 1 2368.74 2295.00 302.76 o -7 7 1 31459.88 28162.06 736.85 o -5 7 1 2618.55 2657.07 269.97 o -3 7 1 6926.25 6659.35 320.75 o -1 7 1 6726.46 8894.35 351.37 o 1 7 1 3269.73 2604.30 223.08 o 3 7 1 4587.35 4432.40 263.74 o 5 7 1 1572.04 1836.44 223.29 o 7 7 1 1533.36 1283.78 230.51 o 9 7 1 7838.41 5648.81 381.76 o 11 7 1 4901.71 5343.87 437.49 o 13 7 1 2166.35 1877.85 259.66 o 15 7 1 2572.11 2992.03 394.56 o 17 7 1 1767.42 1152.22 356.86 o 19 7 1 2522.37 2125.42 425.04 o 21 7 1 854.32 662.64 454.31 o 23 7 1 789.68 714.78 451.60 o 25 7 1 276.24 374.33 493.07 o -24 8 1 0.14 0.00 435.69 o -22 8 1 12.86 90.33 382.00 o -20 8 1 425.68 792.40 411.01 o -18 8 1 102.35 181.87 276.31 o -16 8 1 420.85 368.34 277.50 o -14 8 1 528.46 620.09 202.96 o -12 8 1 5297.15 4175.01 424.23 o -10 8 1 274.75 359.29 177.50 o -8 8 1 40.34 350.26 186.43 o -6 8 1 440.12 300.85 143.40 o -4 8 1 3673.10 3717.84 300.83 o -2 8 1 1214.85 1336.38 180.94 o 0 8 1 147.80 464.22 149.50 o 2 8 1 4324.38 4136.80 291.60 o 4 8 1 998.28 2166.60 373.92 o 6 8 1 609.56 1117.87 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