#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:14:40 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181153 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/32/2223295.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_2223295_Fobs loop_ _publ_author_name 'Ravichandran, K.' 'Ramesh, P.' 'Tamilselvan, M.' 'Anbalagan, K.' 'Ponnuswamy, M. N.' _publ_section_title ; (Benzylamine)chloridobis(ethane-1,2-diamine)cobalt(III) dichloride hemihydrate ; _journal_coeditor_code BT5046 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1174 _journal_page_last m1175 _journal_volume 65 _journal_year 2009 _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 106.440 _cell_angle_gamma 90.000 _cell_length_a 20.9361 _cell_length_b 7.2447 _cell_length_c 24.4340 _exptl_crystal_F_000 1672.00 _reflns_d_resolution_high 0.7462 _cod_data_source_file bt5046Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TAMILSELVANCOBZNH in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 337.44 _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 0 177.84 -0.67 0.67 o 2 0 0 23668.09 6455.01 205.17 o 3 0 0 19433.16 20758.88 256.08 o 4 0 0 70999.52 76011.21 1009.57 o 5 0 0 1691.32 1606.62 32.02 o 6 0 0 180.54 216.66 12.57 o 7 0 0 22671.42 23636.89 325.61 o 8 0 0 13848.89 15256.28 217.76 o 9 0 0 4713.80 4887.80 96.08 o 10 0 0 3969.12 4056.90 86.29 o 11 0 0 10282.59 10068.45 204.01 o 12 0 0 765.78 898.67 46.45 o 13 0 0 1861.34 1744.52 66.03 o 14 0 0 36.30 62.92 28.14 o 15 0 0 538.51 630.47 46.77 o 16 0 0 0.28 -3.46 23.55 o 17 0 0 5476.39 5582.09 130.32 o 18 0 0 8.38 108.82 32.99 o 19 0 0 4503.26 4787.62 138.71 o 20 0 0 596.45 535.59 56.59 o 21 0 0 3018.49 3042.90 115.48 o 22 0 0 713.96 735.24 69.18 o 23 0 0 668.18 708.66 71.00 o 24 0 0 2342.90 2253.17 109.71 o 25 0 0 322.14 262.48 76.02 o 26 0 0 112.35 72.08 74.31 o 1 1 0 228.04 214.50 6.00 o 2 1 0 113866.45 114120.23 1304.03 o 3 1 0 1.69 -3.52 4.54 o 4 1 0 31605.66 34614.10 373.56 o 5 1 0 3157.01 3248.13 45.84 o 6 1 0 57478.84 60803.22 609.04 o 7 1 0 3142.37 3478.52 50.33 o 8 1 0 14310.58 14463.87 166.47 o 9 1 0 46674.76 48303.13 557.03 o 10 1 0 43.55 44.33 12.80 o 11 1 0 10937.72 11272.84 149.24 o 12 1 0 1127.27 1130.30 35.25 o 13 1 0 13662.97 13300.56 176.10 o 14 1 0 1678.93 1988.37 49.26 o 15 1 0 3319.95 3175.48 65.02 o 16 1 0 2182.77 2003.15 56.42 o 17 1 0 456.50 419.23 32.46 o 18 1 0 12.59 26.88 25.34 o 19 1 0 2306.47 2299.95 67.61 o 20 1 0 699.05 682.04 47.06 o 21 1 0 160.70 103.58 36.10 o 22 1 0 2222.61 2264.54 85.32 o 23 1 0 2724.11 2771.03 89.72 o 24 1 0 54.46 100.53 42.69 o 25 1 0 444.55 489.75 58.81 o 26 1 0 766.15 731.85 67.56 o 0 2 0 14190.71 14245.79 233.09 o 1 2 0 838.32 749.37 18.09 o 2 2 0 18499.52 18085.09 236.12 o 3 2 0 1913.09 1809.37 33.69 o 4 2 0 23153.26 22991.17 272.21 o 5 2 0 1217.26 1233.86 27.24 o 6 2 0 3904.05 3703.02 56.28 o 7 2 0 15381.58 15641.61 224.76 o 8 2 0 4639.65 4784.04 65.53 o 9 2 0 2923.13 3231.32 50.31 o 10 2 0 1745.67 1791.73 39.45 o 11 2 0 27412.17 27155.94 353.78 o 12 2 0 292.37 365.27 28.22 o 13 2 0 8290.16 8012.58 126.50 o 14 2 0 6.76 -7.06 21.75 o 15 2 0 9199.95 9252.02 146.59 o 16 2 0 8.70 -1.88 22.73 o 17 2 0 10756.33 10811.90 170.76 o 18 2 0 83.43 100.80 27.53 o 19 2 0 11.86 33.99 27.87 o 20 2 0 12.71 6.79 31.52 o 21 2 0 1969.83 2011.72 74.37 o 22 2 0 143.31 154.55 40.76 o 23 2 0 1886.34 1763.20 74.83 o 24 2 0 664.06 693.77 63.40 o 25 2 0 1.61 -0.69 48.22 o 26 2 0 162.24 120.80 64.76 o 1 3 0 386.41 384.94 16.25 o 2 3 0 33070.02 32906.32 365.53 o 3 3 0 1488.35 1263.57 31.54 o 4 3 0 10314.13 9469.11 143.83 o 5 3 0 30626.48 30102.61 380.92 o 6 3 0 43737.37 42991.05 537.90 o 7 3 0 29.70 33.70 14.02 o 8 3 0 6117.78 5519.05 88.31 o 9 3 0 13054.83 12687.64 177.15 o 10 3 0 1823.03 1811.41 41.37 o 11 3 0 11324.95 10688.10 143.85 o 12 3 0 1061.10 1005.94 32.56 o 13 3 0 12.63 -5.13 15.02 o 14 3 0 4226.23 3968.69 87.74 o 15 3 0 17506.50 16758.69 239.61 o 16 3 0 43.98 34.23 25.12 o 17 3 0 77.60 51.80 27.00 o 18 3 0 490.34 456.94 48.88 o 19 3 0 142.28 141.59 35.48 o 20 3 0 442.08 397.77 43.54 o 21 3 0 13.32 -22.76 33.87 o 22 3 0 1027.52 1000.19 59.77 o 23 3 0 14.29 23.01 45.67 o 24 3 0 256.86 256.98 74.13 o 25 3 0 629.60 617.25 78.76 o 0 4 0 36782.87 35387.32 759.12 o 1 4 0 28.60 -28.18 28.18 o 2 4 0 9060.53 8168.52 118.05 o 3 4 0 2127.16 1985.75 51.28 o 4 4 0 14853.72 14581.45 216.82 o 5 4 0 506.68 463.67 29.41 o 6 4 0 6014.53 5942.16 94.85 o 7 4 0 3615.40 3413.46 64.87 o 8 4 0 593.42 556.21 36.06 o 9 4 0 177.93 137.04 19.44 o 10 4 0 39.61 25.79 17.62 o 11 4 0 33.96 26.51 18.52 o 12 4 0 0.03 4.88 17.04 o 13 4 0 1902.62 1995.73 50.10 o 14 4 0 205.63 226.08 24.26 o 15 4 0 3534.35 3470.66 79.52 o 16 4 0 6.54 37.65 26.84 o 17 4 0 8160.06 7745.95 137.87 o 18 4 0 22.73 13.69 32.48 o 19 4 0 69.04 90.16 35.40 o 20 4 0 388.38 313.26 44.03 o 21 4 0 341.43 219.78 48.61 o 22 4 0 10.99 13.48 43.30 o 23 4 0 1396.24 1458.76 86.03 o 24 4 0 1278.40 1421.93 113.39 o 1 5 0 10.00 9.86 18.74 o 2 5 0 3535.75 3171.38 66.00 o 3 5 0 1103.31 1025.58 34.66 o 4 5 0 1043.45 951.62 37.32 o 5 5 0 614.26 570.45 31.09 o 6 5 0 4956.10 4727.73 92.52 o 7 5 0 7.39 23.83 17.76 o 8 5 0 3190.88 3108.97 66.17 o 9 5 0 2744.60 2773.64 63.24 o 10 5 0 117.68 158.72 24.06 o 11 5 0 2226.70 2228.19 59.48 o 12 5 0 308.43 243.16 29.09 o 13 5 0 2962.45 2982.45 71.69 o 14 5 0 66.62 87.31 25.26 o 15 5 0 1753.34 1660.19 58.38 o 16 5 0 486.31 507.75 42.89 o 17 5 0 156.91 111.49 35.44 o 18 5 0 540.04 577.85 48.14 o 19 5 0 1359.48 1282.31 70.99 o 20 5 0 87.25 11.19 44.89 o 21 5 0 85.11 8.60 46.69 o 22 5 0 1445.19 1400.82 96.27 o 23 5 0 1178.86 1069.37 114.47 o 0 6 0 20324.70 19905.34 460.11 o 1 6 0 74.27 -27.93 35.89 o 2 6 0 452.95 410.12 30.14 o 3 6 0 8.20 8.04 25.44 o 4 6 0 1725.53 1820.90 56.44 o 5 6 0 683.36 695.57 37.97 o 6 6 0 2911.85 2843.84 87.71 o 7 6 0 1702.54 1760.03 60.39 o 8 6 0 284.59 318.37 29.32 o 9 6 0 2991.19 2951.20 70.65 o 10 6 0 1861.26 1873.37 58.14 o 11 6 0 4127.68 4309.77 91.08 o 12 6 0 327.56 293.97 36.17 o 13 6 0 1586.64 1678.54 62.52 o 14 6 0 24.32 36.93 28.29 o 15 6 0 598.98 552.75 46.41 o 16 6 0 253.68 182.10 39.27 o 17 6 0 1096.03 1183.37 79.61 o 18 6 0 51.65 38.32 54.14 o 19 6 0 1166.15 1373.05 77.25 o 20 6 0 564.62 637.64 82.97 o 21 6 0 392.69 384.48 72.95 o 1 7 0 92.35 74.37 26.94 o 2 7 0 1966.91 2055.84 61.73 o 3 7 0 48.65 33.85 29.57 o 4 7 0 25.55 17.63 29.58 o 5 7 0 669.81 661.59 45.35 o 6 7 0 295.77 263.49 37.14 o 7 7 0 1537.53 1574.41 58.63 o 8 7 0 1793.91 1846.22 63.86 o 9 7 0 1953.83 2061.35 68.68 o 10 7 0 173.66 180.87 35.82 o 11 7 0 1387.52 1500.70 61.23 o 12 7 0 628.05 753.95 49.49 o 13 7 0 751.38 855.76 68.16 o 14 7 0 31.73 60.71 41.29 o 15 7 0 428.54 443.11 52.89 o 16 7 0 0.25 -19.07 42.31 o 17 7 0 287.94 311.84 63.70 o 18 7 0 4.52 125.71 59.38 o 0 8 0 672.18 721.22 91.48 o 1 8 0 37.46 8.13 30.38 o 2 8 0 73.39 54.15 35.77 o 3 8 0 51.28 -7.72 34.27 o 4 8 0 316.16 339.75 43.58 o 5 8 0 13.14 42.43 35.48 o 6 8 0 92.60 93.83 38.20 o 7 8 0 754.81 739.81 49.21 o 8 8 0 52.32 64.02 38.77 o 9 8 0 9.88 -7.67 37.37 o 10 8 0 12.63 -2.94 66.37 o 11 8 0 711.87 737.40 57.93 o 12 8 0 38.49 11.63 41.77 o 13 8 0 220.72 121.52 55.93 o 14 8 0 164.30 232.07 61.47 o 15 8 0 65.00 53.01 57.00 o 1 9 0 17.22 48.39 38.31 o 2 9 0 714.92 802.16 53.15 o 3 9 0 96.67 42.35 42.12 o 4 9 0 641.91 772.89 75.45 o 5 9 0 484.12 554.19 55.47 o 6 9 0 445.91 529.95 54.89 o 7 9 0 52.59 1.41 43.58 o 8 9 0 108.00 99.28 54.42 o 9 9 0 463.08 601.10 73.51 o 10 9 0 2.13 160.85 104.20 o -26 1 1 295.51 221.40 57.10 o -25 1 1 12.87 82.74 43.81 o -24 1 1 454.48 503.13 51.49 o -23 1 1 1.43 94.33 40.27 o -22 1 1 6.55 14.53 35.07 o -21 1 1 155.26 144.34 37.16 o -20 1 1 10.08 -3.79 31.03 o -19 1 1 79.43 110.91 29.11 o -18 1 1 293.75 327.03 45.56 o -17 1 1 1477.34 1477.41 51.09 o -16 1 1 356.02 351.13 29.34 o -15 1 1 832.60 842.94 36.84 o -14 1 1 5487.67 5568.79 91.41 o -13 1 1 437.35 462.69 25.73 o -12 1 1 49.67 84.69 16.71 o -11 1 1 13939.52 14426.27 184.05 o -10 1 1 3976.87 4122.07 71.33 o -9 1 1 577.71 661.74 22.94 o -8 1 1 1243.35 1256.36 39.51 o -7 1 1 59485.44 63128.23 670.38 o -6 1 1 51.12 82.68 8.78 o -5 1 1 15449.09 17601.81 184.02 o -4 1 1 5654.05 5945.06 70.93 o -3 1 1 5429.24 6192.66 73.02 o -2 1 1 1222.80 896.67 19.51 o -1 1 1 1846.65 1815.54 21.64 o 0 1 1 19.66 -3.71 3.71 o 1 1 1 1208.96 1144.26 15.79 o 2 1 1 813.71 629.97 15.35 o 3 1 1 2610.35 2896.90 37.55 o 4 1 1 29788.52 31210.37 335.22 o 5 1 1 6259.35 7147.57 79.91 o 6 1 1 434.27 472.43 14.53 o 7 1 1 1999.54 2174.45 33.81 o 8 1 1 32680.07 34811.63 356.98 o 9 1 1 0.44 51.37 10.18 o 10 1 1 4787.56 5190.04 69.80 o 11 1 1 638.17 806.73 26.75 o 12 1 1 693.12 828.59 30.68 o 13 1 1 373.92 387.09 24.32 o 14 1 1 450.44 465.44 26.84 o 15 1 1 1015.90 961.43 36.48 o 16 1 1 355.04 317.47 29.06 o 17 1 1 562.58 540.78 35.66 o 18 1 1 717.65 711.68 40.79 o 19 1 1 1.42 -16.73 26.90 o 20 1 1 229.90 225.65 38.10 o 21 1 1 12.72 33.12 34.27 o 22 1 1 329.54 414.25 46.62 o 23 1 1 106.25 85.13 41.04 o 24 1 1 35.05 -0.86 45.37 o 25 1 1 653.62 548.18 61.82 o 26 1 1 61.25 131.80 64.73 o -26 2 1 6.91 5.33 51.26 o -25 2 1 4.37 -46.21 46.21 o -24 2 1 42.10 74.45 42.63 o -23 2 1 10.62 11.91 38.01 o -22 2 1 174.45 226.46 42.41 o -21 2 1 1231.67 1200.82 60.56 o -20 2 1 1348.56 1234.03 57.89 o -19 2 1 144.96 124.76 33.14 o -18 2 1 964.40 982.37 45.80 o -17 2 1 175.86 215.52 29.50 o -16 2 1 301.41 290.46 29.82 o -15 2 1 852.98 890.03 38.48 o -14 2 1 834.67 839.15 35.93 o -13 2 1 1484.77 1477.59 44.68 o -12 2 1 2207.54 2274.04 52.99 o -11 2 1 530.63 491.83 25.60 o -10 2 1 517.67 577.81 25.09 o -9 2 1 3875.31 4098.61 63.22 o -8 2 1 454.47 507.83 18.94 o -7 2 1 4096.71 4043.71 57.68 o -6 2 1 3818.45 3871.92 58.20 o -5 2 1 711.83 726.11 20.77 o -4 2 1 1036.89 1003.08 22.73 o -3 2 1 1107.46 1110.42 24.77 o -2 2 1 1090.56 1086.32 25.82 o -1 2 1 3460.09 3466.70 50.40 o 0 2 1 17.09 -6.17 6.17 o 1 2 1 8135.28 8278.10 118.39 o 2 2 1 6807.58 6540.84 91.09 o 3 2 1 2632.71 2617.16 43.70 o 4 2 1 6302.04 6666.62 87.37 o 5 2 1 6248.90 6511.06 86.83 o 6 2 1 810.19 773.78 31.32 o 7 2 1 2980.17 2868.16 47.48 o 8 2 1 1826.16 1864.85 35.77 o 9 2 1 3473.12 3390.26 52.37 o 10 2 1 1152.67 1249.60 34.61 o 11 2 1 419.15 488.29 21.52 o 12 2 1 8215.88 8086.60 125.61 o 13 2 1 2159.54 1997.63 63.19 o 14 2 1 262.22 304.24 26.21 o 15 2 1 1366.60 1423.11 47.73 o 16 2 1 2.73 -14.78 22.66 o 17 2 1 30.32 70.05 26.19 o 18 2 1 72.71 119.52 28.35 o 19 2 1 23.06 10.67 27.19 o 20 2 1 942.79 932.79 53.49 o 21 2 1 493.05 439.35 45.80 o 22 2 1 79.33 56.81 43.55 o 23 2 1 445.87 471.43 56.83 o 24 2 1 0.83 34.48 47.81 o 25 2 1 6.20 23.09 57.44 o 26 2 1 21.01 4.13 79.09 o -25 3 1 11.63 132.33 54.54 o -24 3 1 0.13 43.56 48.10 o -23 3 1 0.37 40.74 39.93 o -22 3 1 55.55 44.88 38.59 o -21 3 1 57.82 42.68 35.96 o -20 3 1 103.63 60.42 34.92 o -19 3 1 42.45 -3.31 31.33 o -18 3 1 176.18 125.10 30.60 o -17 3 1 288.42 260.40 31.59 o -16 3 1 483.31 461.55 35.66 o -15 3 1 834.05 1001.86 41.42 o -14 3 1 2.53 0.08 19.91 o -13 3 1 0.63 21.48 18.60 o -12 3 1 166.35 211.96 19.27 o -11 3 1 388.46 408.99 31.03 o -10 3 1 9.80 1.74 15.43 o -9 3 1 366.73 330.40 23.01 o -8 3 1 101.78 110.89 15.36 o -7 3 1 1792.10 1925.87 42.59 o -6 3 1 3220.11 3290.73 64.34 o -5 3 1 177.01 156.68 13.94 o -4 3 1 935.86 945.35 28.06 o -3 3 1 12459.52 12664.26 158.04 o -2 3 1 1783.17 1738.95 34.41 o -1 3 1 9929.63 9707.77 125.84 o 0 3 1 167.68 154.09 13.22 o 1 3 1 115.35 104.06 11.81 o 2 3 1 464.51 479.69 18.25 o 3 3 1 1059.51 1161.18 35.37 o 4 3 1 12434.40 12565.33 184.73 o 5 3 1 6820.03 7037.43 102.70 o 6 3 1 1165.30 1184.21 32.60 o 7 3 1 2629.56 2710.87 52.66 o 8 3 1 330.74 351.03 20.77 o 9 3 1 572.81 588.38 24.63 o 10 3 1 236.02 229.52 18.57 o 11 3 1 3542.52 3404.62 61.08 o 12 3 1 290.99 301.26 21.33 o 13 3 1 26.39 29.66 16.44 o 14 3 1 86.99 103.19 18.72 o 15 3 1 0.61 79.92 24.79 o 16 3 1 898.71 901.63 46.27 o 17 3 1 52.86 75.81 27.43 o 18 3 1 0.27 -28.02 28.02 o 19 3 1 145.15 74.26 43.80 o 20 3 1 6.42 -16.35 32.28 o 21 3 1 12.98 -34.25 34.25 o 22 3 1 2.33 33.65 42.99 o 23 3 1 25.03 9.85 46.47 o 24 3 1 3.25 98.15 58.81 o 25 3 1 74.05 93.48 64.12 o -24 4 1 19.96 3.97 51.61 o -23 4 1 95.94 113.99 50.89 o -22 4 1 678.19 594.97 60.03 o -21 4 1 401.26 379.40 46.81 o -20 4 1 28.69 -2.63 35.40 o -19 4 1 90.15 102.57 36.10 o -18 4 1 524.98 636.69 46.85 o -17 4 1 553.27 633.56 44.67 o -16 4 1 42.42 16.23 26.02 o -15 4 1 1341.90 1433.27 50.98 o -14 4 1 103.59 142.39 22.15 o -13 4 1 2519.78 2544.41 56.16 o -12 4 1 707.52 665.89 32.80 o -11 4 1 2380.78 2382.02 56.93 o -10 4 1 1461.50 1498.79 46.93 o -9 4 1 2.26 2.39 15.54 o -8 4 1 2418.39 2371.96 52.52 o -7 4 1 23.94 3.14 14.39 o -6 4 1 5146.28 5164.39 85.31 o -5 4 1 1624.20 1418.25 44.25 o -4 4 1 115.34 113.26 17.61 o -3 4 1 1730.54 1518.50 37.59 o -2 4 1 1152.60 921.52 39.31 o -1 4 1 1432.82 1465.48 42.35 o 0 4 1 20.65 12.67 15.44 o 1 4 1 2855.64 2534.78 66.07 o 2 4 1 443.20 444.34 22.00 o 3 4 1 4856.70 4639.92 83.69 o 4 4 1 3792.33 3777.00 73.35 o 5 4 1 985.61 877.16 55.89 o 6 4 1 3765.84 3907.75 70.27 o 7 4 1 399.63 414.07 23.71 o 8 4 1 22.11 7.56 15.33 o 9 4 1 839.49 791.71 31.94 o 10 4 1 836.56 730.42 32.10 o 11 4 1 464.64 457.07 25.78 o 12 4 1 283.14 253.93 27.39 o 13 4 1 0.29 4.81 18.21 o 14 4 1 433.07 397.54 27.83 o 15 4 1 968.79 992.53 39.06 o 16 4 1 574.97 609.49 39.64 o 17 4 1 123.35 134.97 31.60 o 18 4 1 50.59 116.27 35.13 o 19 4 1 49.27 0.91 38.26 o 20 4 1 313.48 263.17 48.39 o 21 4 1 223.66 196.38 56.13 o 22 4 1 489.46 521.30 59.68 o 23 4 1 12.95 -0.58 87.34 o 24 4 1 49.47 13.78 61.59 o -23 5 1 22.66 -57.27 57.27 o -22 5 1 155.23 84.08 55.86 o -21 5 1 4.65 -36.25 44.17 o -20 5 1 101.96 131.93 47.63 o -19 5 1 18.95 -22.32 35.15 o -18 5 1 1493.02 1525.10 92.40 o -17 5 1 65.72 51.11 33.50 o -16 5 1 4.05 5.88 29.94 o -15 5 1 1318.74 1356.43 56.65 o -14 5 1 157.08 131.38 25.85 o -13 5 1 1020.28 1018.50 44.02 o -12 5 1 176.17 162.91 26.54 o -11 5 1 175.80 155.30 25.50 o -10 5 1 36.62 64.06 20.97 o -9 5 1 38.55 53.83 19.94 o -8 5 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