#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238238.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_2238238_Fobs loop_ _publ_author_name 'Kannan, P. S.' 'Ganeshraja, A. S.' 'Anbalagan, K.' 'Govindan, E.' 'SubbiahPandi, A.' _publ_section_title ; cis-Bromido(methylamine)bis(propane-1,3-diamine)cobalt(III) dibromide ; _journal_coeditor_code RN2115 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m374 _journal_page_last m375 _journal_volume 69 _journal_year 2013 _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 110.608 _cell_angle_gamma 90.000 _cell_length_a 13.4418 _cell_length_b 8.3088 _cell_length_c 15.1538 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file rn2115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'ka93 in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 471.37 _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 2 0 0 2937.04 5212.32 101.72 o 3 0 0 67052.77 74343.98 390.65 o 4 0 0 10238.96 8847.58 124.84 o 5 0 0 49338.05 44364.80 250.63 o 6 0 0 1397.63 2504.18 57.70 o 7 0 0 1147.16 850.82 55.94 o 8 0 0 6659.19 8530.70 398.63 o 9 0 0 4705.28 4920.25 108.71 o 10 0 0 4497.22 4656.98 185.21 o 11 0 0 3784.42 2939.33 267.34 o 12 0 0 3592.55 3252.59 293.07 o 13 0 0 20.61 101.49 289.11 o 14 0 0 2004.38 1471.09 318.53 o 1 1 0 25971.01 21520.42 106.11 o 2 1 0 10085.06 5127.60 49.67 o 3 1 0 1482.14 431.27 23.02 o 4 1 0 8417.61 6660.05 79.80 o 5 1 0 482.94 526.46 36.77 o 6 1 0 3196.93 4226.99 99.56 o 7 1 0 10998.83 9641.36 227.17 o 8 1 0 990.03 892.26 41.40 o 9 1 0 12242.43 10986.91 314.00 o 10 1 0 3838.21 3439.61 113.73 o 11 1 0 7.83 -95.41 165.77 o 12 1 0 3290.86 3661.39 205.12 o 13 1 0 1809.23 1133.65 222.05 o 14 1 0 716.11 857.73 220.10 o 0 2 0 373.98 50.64 31.08 o 1 2 0 14466.44 20118.22 223.41 o 2 2 0 20930.93 20504.81 244.26 o 3 2 0 2.65 23.42 40.57 o 4 2 0 11947.81 13820.32 237.28 o 5 2 0 3750.39 2848.57 86.43 o 6 2 0 1047.44 729.63 39.57 o 7 2 0 11774.23 11744.26 270.88 o 8 2 0 669.61 729.52 58.43 o 9 2 0 962.24 868.41 71.47 o 10 2 0 2972.74 3121.87 319.05 o 11 2 0 4459.22 4891.57 192.88 o 12 2 0 1855.04 2135.09 199.82 o 13 2 0 0.39 31.90 197.00 o 14 2 0 685.17 623.74 210.38 o 1 3 0 2463.94 3787.06 38.54 o 2 3 0 117.29 413.86 24.86 o 3 3 0 2740.05 2232.49 102.20 o 4 3 0 11799.21 11339.71 180.60 o 5 3 0 314.25 244.86 23.14 o 6 3 0 480.26 463.62 50.53 o 7 3 0 2196.03 1958.63 149.20 o 8 3 0 1052.55 1013.09 147.29 o 9 3 0 738.11 848.67 280.09 o 10 3 0 84.60 128.55 289.89 o 11 3 0 1676.37 1353.92 163.47 o 12 3 0 812.38 798.10 176.99 o 13 3 0 323.30 396.99 354.45 o 14 3 0 538.74 877.95 407.09 o 0 4 0 2600.21 2728.66 77.07 o 1 4 0 2002.52 1806.23 47.22 o 2 4 0 3395.40 3160.54 52.88 o 3 4 0 1510.27 1873.08 63.77 o 4 4 0 12935.00 11282.74 312.39 o 5 4 0 7646.08 6520.55 276.36 o 6 4 0 1421.60 1502.47 77.65 o 7 4 0 7174.44 8309.21 105.66 o 8 4 0 3364.48 2989.18 162.49 o 9 4 0 635.57 539.52 300.90 o 10 4 0 3952.77 3227.28 408.05 o 11 4 0 321.19 367.41 361.44 o 12 4 0 237.04 20.95 368.16 o 13 4 0 336.54 333.06 377.29 o 1 5 0 1358.20 1603.63 60.70 o 2 5 0 1053.59 1154.50 54.73 o 3 5 0 392.24 306.14 41.74 o 4 5 0 471.32 382.41 66.65 o 5 5 0 114.50 92.52 31.09 o 6 5 0 373.10 404.68 106.99 o 7 5 0 101.46 145.46 104.22 o 8 5 0 196.56 365.84 106.68 o 9 5 0 825.03 775.61 351.25 o 10 5 0 593.06 762.81 366.71 o 11 5 0 213.36 449.52 400.32 o 12 5 0 13.72 -43.60 422.34 o 0 6 0 5926.49 5430.45 140.31 o 1 6 0 262.39 282.20 76.21 o 2 6 0 1736.33 1561.23 80.63 o 3 6 0 4743.40 4388.50 74.67 o 4 6 0 1466.05 1189.18 106.92 o 5 6 0 4025.78 4097.69 150.47 o 6 6 0 387.31 250.01 130.48 o 7 6 0 1430.14 1358.30 130.79 o 8 6 0 2324.76 2268.24 362.70 o 9 6 0 54.71 56.44 363.46 o 10 6 0 24.67 338.94 376.39 o 11 6 0 684.54 843.48 437.90 o 1 7 0 627.81 514.54 88.10 o 2 7 0 460.93 488.77 84.09 o 3 7 0 1405.51 1353.92 150.15 o 4 7 0 1521.93 1556.12 152.34 o 5 7 0 925.12 755.67 153.27 o 6 7 0 969.74 1089.53 152.67 o 7 7 0 1384.00 2134.34 186.25 o 8 7 0 1825.21 1613.34 395.50 o 9 7 0 4.06 213.83 408.57 o 10 7 0 26.05 -14.97 441.48 o 0 8 0 382.22 257.56 137.06 o 1 8 0 2141.69 1516.21 146.96 o 2 8 0 3586.23 3912.43 173.99 o 3 8 0 294.91 143.95 164.88 o 4 8 0 774.54 399.76 170.52 o 5 8 0 1801.64 2559.05 205.18 o 6 8 0 0.43 233.40 171.78 o 7 8 0 401.77 419.13 372.70 o 8 8 0 1.72 143.06 396.96 o 1 9 0 16.85 352.14 246.17 o 2 9 0 54.24 158.10 247.52 o 3 9 0 45.01 48.83 178.32 o 4 9 0 845.82 1457.25 272.79 o 5 9 0 8.87 101.84 330.03 o 6 9 0 62.36 -380.42 380.42 o -15 1 1 1062.75 1222.66 219.97 o -14 1 1 76.66 90.67 197.38 o -13 1 1 143.80 173.93 185.80 o -12 1 1 7166.83 6707.51 213.06 o -11 1 1 3077.13 2939.59 182.33 o -10 1 1 506.96 583.77 154.16 o -9 1 1 10010.44 10159.70 131.21 o -8 1 1 3497.62 3229.91 197.81 o -7 1 1 45.79 33.79 53.51 o -6 1 1 2130.37 2588.21 89.37 o -5 1 1 5470.84 6962.08 120.76 o -4 1 1 109.61 80.90 32.64 o -3 1 1 258.81 360.09 39.45 o -2 1 1 153.28 141.25 38.80 o -1 1 1 99.24 483.52 22.11 o 0 1 1 21151.11 29935.75 148.91 o 1 1 1 82.86 257.83 20.72 o 2 1 1 16621.10 20172.54 131.46 o 3 1 1 23422.17 29017.21 281.41 o 4 1 1 4340.50 4424.28 54.66 o 5 1 1 7679.52 6902.15 90.48 o 6 1 1 20959.26 20940.34 250.96 o 7 1 1 291.43 298.59 53.16 o 8 1 1 1753.56 1866.41 130.76 o 9 1 1 3962.99 3636.35 135.55 o 10 1 1 188.05 151.01 127.51 o 11 1 1 1010.68 1198.40 154.16 o 12 1 1 6.97 -36.00 304.64 o 13 1 1 447.78 98.84 217.39 o 14 1 1 1418.62 1497.79 242.97 o -14 2 1 29.81 83.64 194.93 o -13 2 1 3913.47 4048.06 209.09 o -12 2 1 21.15 32.38 164.47 o -11 2 1 11.21 38.89 148.69 o -10 2 1 4142.01 4256.96 182.70 o -9 2 1 953.62 962.70 70.34 o -8 2 1 399.09 229.73 56.62 o -7 2 1 1669.30 2104.58 94.33 o -6 2 1 18668.44 17001.13 396.57 o -5 2 1 392.49 461.11 69.75 o -4 2 1 990.39 825.16 43.46 o -3 2 1 55641.70 50389.77 261.33 o -2 2 1 6101.66 9758.22 143.40 o -1 2 1 1862.32 1030.94 25.88 o 0 2 1 1429.55 1715.28 31.76 o 1 2 1 1728.18 2752.08 31.83 o 2 2 1 2745.77 1408.62 35.51 o 3 2 1 3366.91 2480.27 58.65 o 4 2 1 14079.36 13462.52 86.19 o 5 2 1 94.14 85.97 36.28 o 6 2 1 8407.62 7884.72 175.02 o 7 2 1 3928.60 4078.45 73.78 o 8 2 1 70.97 27.58 64.76 o 9 2 1 1586.08 1418.05 126.60 o 10 2 1 669.17 753.59 128.86 o 11 2 1 314.52 243.12 125.75 o 12 2 1 24.78 -141.52 322.12 o 13 2 1 1883.23 2170.84 221.83 o 14 2 1 1.33 -222.65 230.18 o -14 3 1 193.97 258.96 382.99 o -13 3 1 3258.25 3417.25 374.60 o -12 3 1 27.35 40.02 152.49 o -11 3 1 45.04 -36.07 136.79 o -10 3 1 3452.65 3015.17 258.68 o -9 3 1 2312.35 2069.92 131.15 o -8 3 1 4895.23 4390.83 111.34 o -7 3 1 681.35 593.85 80.98 o -6 3 1 7868.96 6532.44 82.77 o -5 3 1 25354.98 22270.00 594.15 o -4 3 1 29889.87 25081.28 148.70 o -3 3 1 4616.57 5715.65 182.30 o -2 3 1 9777.39 8971.91 136.39 o -1 3 1 32567.16 29163.87 324.62 o 0 3 1 276.07 41.96 30.74 o 1 3 1 3275.37 1574.92 34.57 o 2 3 1 9405.22 13436.45 212.21 o 3 3 1 1189.59 1535.83 102.07 o 4 3 1 12054.05 11911.08 355.64 o 5 3 1 1109.37 1884.13 108.26 o 6 3 1 2781.09 2181.90 218.23 o 7 3 1 10580.40 10340.38 457.59 o 8 3 1 3184.13 2980.23 106.16 o 9 3 1 23.25 15.83 40.40 o 10 3 1 4497.98 3882.17 184.79 o 11 3 1 1648.06 1675.33 357.70 o 12 3 1 370.62 254.23 370.14 o 13 3 1 2576.00 3056.75 408.39 o -13 4 1 336.89 1036.00 375.48 o -12 4 1 116.86 216.61 348.57 o -11 4 1 3617.69 4028.79 386.98 o -10 4 1 1224.65 946.29 109.78 o -9 4 1 120.69 36.03 97.49 o -8 4 1 6459.32 6698.82 202.70 o -7 4 1 21.46 79.15 34.69 o -6 4 1 7959.27 7267.58 204.20 o -5 4 1 7046.62 7157.41 229.61 o -4 4 1 1996.63 1760.65 152.98 o -3 4 1 13317.45 10548.75 96.14 o -2 4 1 51.42 19.31 34.05 o -1 4 1 14505.55 12510.22 144.72 o 0 4 1 4323.51 4685.39 70.16 o 1 4 1 120.40 100.02 43.56 o 2 4 1 9762.07 8355.46 114.04 o 3 4 1 10.05 98.88 48.65 o 4 4 1 407.84 295.68 47.30 o 5 4 1 70.70 72.20 36.04 o 6 4 1 38.34 27.22 37.06 o 7 4 1 171.29 142.56 41.31 o 8 4 1 410.34 479.97 78.38 o 9 4 1 51.47 199.87 321.99 o 10 4 1 1130.67 1364.28 371.77 o 11 4 1 337.30 362.83 398.46 o 12 4 1 222.12 -34.07 392.02 o 13 4 1 266.16 451.89 422.69 o -13 5 1 75.33 196.20 422.79 o -12 5 1 316.02 488.83 408.22 o -11 5 1 79.03 105.52 361.05 o -10 5 1 2025.81 3177.33 400.24 o -9 5 1 58.37 2.13 323.68 o -8 5 1 776.91 668.67 186.17 o -7 5 1 1695.94 1868.10 158.75 o -6 5 1 336.20 340.40 99.42 o -5 5 1 1996.35 1907.26 123.75 o -4 5 1 582.46 765.25 54.25 o -3 5 1 267.96 287.26 45.03 o -2 5 1 19240.31 18991.58 392.19 o -1 5 1 17.63 -17.69 54.03 o 0 5 1 1766.18 1323.51 62.18 o 1 5 1 25880.46 24784.10 288.81 o 2 5 1 15.98 8.34 45.21 o 3 5 1 4064.00 3826.90 79.66 o 4 5 1 3391.90 3305.76 169.39 o 5 5 1 15.21 0.57 39.90 o 6 5 1 17128.36 17098.27 820.00 o 7 5 1 387.19 256.36 48.89 o 8 5 1 2699.40 2993.28 232.90 o 9 5 1 8486.68 8390.33 451.34 o 10 5 1 2863.65 3361.86 431.14 o 11 5 1 1868.68 2471.58 438.29 o 12 5 1 2786.24 2204.42 464.43 o -12 6 1 871.05 498.74 418.97 o -11 6 1 707.73 1230.47 429.02 o -10 6 1 5.28 64.00 396.42 o -9 6 1 117.85 161.60 368.55 o -8 6 1 3487.91 4382.71 241.23 o -7 6 1 491.95 116.25 192.44 o -6 6 1 513.78 1029.47 127.70 o -5 6 1 2067.55 1678.63 245.18 o -4 6 1 2712.89 2340.28 100.97 o -3 6 1 34.59 47.93 44.93 o -2 6 1 10.58 -10.60 66.60 o -1 6 1 18435.61 17903.02 220.96 o 0 6 1 538.95 509.50 78.87 o 1 6 1 865.26 980.15 79.72 o 2 6 1 6945.60 7070.73 157.26 o 3 6 1 97.40 144.27 51.10 o 4 6 1 481.19 439.23 59.61 o 5 6 1 78.66 244.30 155.53 o 6 6 1 133.30 118.57 157.62 o 7 6 1 38.89 57.99 208.25 o 8 6 1 3001.34 3967.19 393.57 o 9 6 1 1781.02 2200.86 418.73 o 10 6 1 33.01 149.48 386.50 o 11 6 1 2481.17 3021.02 482.17 o -10 7 1 1026.19 1451.28 436.78 o -9 7 1 1496.45 2051.63 391.29 o -8 7 1 635.09 756.97 242.31 o -7 7 1 491.18 676.62 226.89 o -6 7 1 1326.56 1442.28 150.88 o -5 7 1 1806.71 2263.29 263.87 o -4 7 1 720.38 768.27 146.17 o -3 7 1 447.40 236.21 139.86 o -2 7 1 172.24 52.92 80.97 o -1 7 1 2334.79 2544.35 95.13 o 0 7 1 580.92 837.03 89.11 o 1 7 1 425.35 587.02 124.85 o 2 7 1 3992.05 4450.58 105.50 o 3 7 1 32.64 253.35 140.51 o 4 7 1 121.53 301.41 152.99 o 5 7 1 1835.29 1920.53 191.47 o 6 7 1 1.32 101.85 177.02 o 7 7 1 24.70 -3.43 180.42 o 8 7 1 1368.51 1168.02 393.47 o 9 7 1 40.56 -15.94 417.14 o 10 7 1 108.95 -47.63 456.12 o -9 8 1 59.87 -81.44 445.81 o -8 8 1 12.15 -290.86 389.30 o -7 8 1 19.54 -28.38 274.70 o -6 8 1 391.02 259.11 234.57 o -5 8 1 1.72 102.03 169.73 o -4 8 1 70.00 148.92 169.13 o -3 8 1 1467.35 1391.23 160.95 o -2 8 1 124.98 170.51 141.65 o -1 8 1 100.22 97.87 135.74 o 0 8 1 500.04 358.84 100.96 o 1 8 1 0.37 57.11 147.30 o 2 8 1 21.87 -93.70 157.26 o 3 8 1 15.89 -109.94 170.32 o 4 8 1 5.94 113.28 198.15 o 5 8 1 61.14 52.26 204.25 o 6 8 1 63.36 226.22 210.00 o 7 8 1 0.98 46.45 370.27 o 8 8 1 125.64 -165.44 422.66 o -6 9 1 231.64 369.57 264.03 o -5 9 1 3.23 -138.67 247.95 o -4 9 1 0.41 -19.34 224.96 o -3 9 1 49.25 223.17 173.24 o -2 9 1 176.51 309.31 249.30 o -1 9 1 309.91 484.00 255.93 o 0 9 1 1141.49 1149.68 261.97 o 1 9 1 15.19 357.56 356.00 o 2 9 1 1415.37 1429.98 357.75 o 3 9 1 1199.65 1171.00 216.20 o 4 9 1 0.94 -124.09 229.70 o 5 9 1 1251.47 1559.36 301.50 o -15 0 2 9.91 80.38 288.23 o -14 0 2 1821.82 2202.37 291.51 o -13 0 2 1011.18 757.22 254.52 o -12 0 2 2362.82 1843.06 248.81 o -11 0 2 2999.03 3052.62 246.80 o -10 0 2 1503.95 1569.51 209.11 o -9 0 2 29909.63 28585.27 376.51 o -8 0 2 3483.27 3784.60 194.46 o -7 0 2 3578.53 4160.72 114.24 o -6 0 2 31052.70 26208.27 363.64 o -5 0 2 173.71 72.16 40.46 o -4 0 2 3317.19 1141.65 66.81 o -3 0 2 22213.83 32693.35 136.69 o -2 0 2 7274.45 10460.52 162.29 o -1 0 2 5597.75 10621.11 54.08 o 0 0 2 20180.32 16196.20 327.04 o 1 0 2 2977.64 1045.48 34.08 o 2 0 2 2291.60 1347.50 71.94 o 3 0 2 3511.32 5341.14 102.74 o 4 0 2 11066.62 14907.05 149.15 o 5 0 2 103.03 165.10 66.32 o 6 0 2 2187.21 3118.13 153.84 o 7 0 2 27106.67 27603.40 322.54 o 8 0 2 6076.15 7266.81 769.70 o 9 0 2 5807.40 6271.68 474.22 o 10 0 2 15699.81 15765.80 336.35 o 11 0 2 1289.99 1697.13 239.36 o 12 0 2 3589.27 3709.43 282.34 o 13 0 2 1198.20 957.80 268.71 o 14 0 2 833.94 540.78 358.36 o -15 1 2 585.58 728.47 204.48 o -14 1 2 153.13 286.14 189.80 o -13 1 2 16.55 24.13 175.29 o -12 1 2 45.42 102.10 165.62 o -11 1 2 619.41 565.18 153.30 o -10 1 2 2624.50 2440.70 155.22 o -9 1 2 3794.51 3389.33 125.26 o -8 1 2 1699.00 1446.92 63.59 o -7 1 2 17991.12 15493.40 295.85 o -6 1 2 1813.78 2945.07 55.30 o -5 1 2 435.37 387.83 39.49 o -4 1 2 23016.78 24377.06 378.40 o -3 1 2 16067.34 24692.66 220.05 o -2 1 2 18550.91 12154.33 39.70 o -1 1 2 4549.78 2384.16 25.71 o 0 1 2 22286.92 23117.78 65.76 o 1 1 2 21820.25 23187.48 107.86 o 2 1 2 1552.85 4754.04 60.91 o 3 1 2 26583.51 21937.10 87.30 o 4 1 2 3650.24 6332.90 100.69 o 5 1 2 10789.30 11179.61 187.44 o 6 1 2 109.14 110.79 49.97 o 7 1 2 2704.11 3093.20 118.14 o 8 1 2 7402.03 6955.76 254.48 o 9 1 2 3180.76 3339.64 149.76 o 10 1 2 1749.92 1971.72 153.92 o 11 1 2 705.77 767.31 159.75 o 12 1 2 781.59 606.70 169.90 o 13 1 2 25.98 -52.08 162.05 o 14 1 2 12.84 -170.13 244.78 o -15 2 2 245.50 175.85 338.93 o -14 2 2 0.85 78.54 181.77 o -13 2 2 3018.84 2282.71 183.04 o -12 2 2 478.73 525.17 157.68 o -11 2 2 240.42 189.50 139.83 o -10 2 2 3027.33 2810.28 146.61 o -9 2 2 690.50 695.43 59.87 o -8 2 2 152.29 120.42 47.44 o -7 2 2 13456.97 14139.36 149.96 o -6 2 2 12.45 126.67 39.47 o -5 2 2 218.59 22.32 47.21 o -4 2 2 22523.75 22471.83 324.90 o -3 2 2 18816.19 17900.70 289.12 o -2 2 2 12645.86 14581.05 162.48 o -1 2 2 10890.64 9554.03 68.09 o 0 2 2 36428.39 34996.37 170.23 o 1 2 2 30594.84 30152.28 104.13 o 2 2 2 19791.72 19683.71 236.26 o 3 2 2 12666.72 15625.62 113.37 o 4 2 2 5598.45 5231.25 162.51 o 5 2 2 19166.26 19834.82 150.61 o 6 2 2 1071.51 1077.72 56.44 o 7 2 2 448.39 231.25 61.84 o 8 2 2 12045.90 12731.25 180.94 o 9 2 2 0.28 -67.35 123.30 o 10 2 2 749.66 989.62 143.28 o 11 2 2 2298.77 1667.61 161.59 o 12 2 2 47.30 -49.71 219.24 o 13 2 2 746.30 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