#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233793.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_2233793_Fobs loop_ _publ_author_name 'Kunnath, Roji J.' 'Sithambaresan, M.' 'Kurup, M. R. Prathapachandra' 'Natarajan, Aiswarya' 'Aravindakshan, A. Ambili' _publ_section_title ; Bis{\m-2-[bis(pyridin-2-yl)methylidene]hydrazinecarbothioamidato}bis[bromidocopper(II)] methanol disolvate ; _journal_coeditor_code FJ2511 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m346 _journal_page_last m347 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.341 _cell_angle_beta 79.127 _cell_angle_gamma 84.913 _cell_length_a 8.3052 _cell_length_b 9.2120 _cell_length_c 11.0500 _exptl_crystal_F_000 450.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fj2511Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RJK42 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.55 _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' 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 14202.31 9241.17 436.90 o 2 0 0 1842.04 1919.91 63.94 o 3 0 0 551.07 559.82 22.23 o 4 0 0 37.40 30.82 1.94 o 5 0 0 722.41 717.54 34.34 o 6 0 0 113.04 126.41 5.94 o 7 0 0 213.06 212.27 14.72 o 8 0 0 17.03 -2.54 6.54 o 9 0 0 10.28 -9.33 11.37 o -9 1 0 62.19 42.52 8.32 o -8 1 0 379.87 316.56 35.50 o -7 1 0 10.02 7.07 3.90 o -6 1 0 680.23 661.50 26.58 o -5 1 0 2103.20 2059.68 80.85 o -4 1 0 3387.19 3917.32 123.40 o -3 1 0 1016.81 1099.28 35.04 o -2 1 0 1682.18 1681.31 50.69 o -1 1 0 917.50 1068.70 31.50 o 0 1 0 432.55 395.36 39.91 o 1 1 0 4339.67 4415.28 158.71 o 2 1 0 461.24 414.72 14.35 o 3 1 0 1565.74 1523.07 54.03 o 4 1 0 4321.99 4673.68 178.85 o 5 1 0 376.85 445.55 20.07 o 6 1 0 1.62 3.87 2.48 o 7 1 0 127.65 105.80 7.74 o 8 1 0 159.18 148.29 15.31 o 9 1 0 104.33 81.84 9.78 o -9 2 0 0.19 -9.71 7.33 o -8 2 0 60.09 70.98 8.64 o -7 2 0 96.46 98.18 8.75 o -6 2 0 1307.51 1373.54 67.18 o -5 2 0 5182.41 5210.48 209.16 o -4 2 0 2909.77 2702.26 91.79 o -3 2 0 4639.86 4665.99 141.42 o -2 2 0 3336.01 3625.30 110.09 o -1 2 0 1436.65 1507.23 51.13 o 0 2 0 2765.74 2835.70 181.45 o 1 2 0 4881.85 4880.78 201.73 o 2 2 0 672.36 658.16 22.08 o 3 2 0 1418.13 1542.36 51.41 o 4 2 0 146.58 130.58 5.15 o 5 2 0 351.42 354.49 14.10 o 6 2 0 419.59 417.35 20.47 o 7 2 0 59.61 59.70 5.96 o 8 2 0 23.05 23.27 6.72 o 9 2 0 11.30 4.41 7.87 o -9 3 0 88.04 85.59 10.16 o -8 3 0 2.04 -3.71 7.00 o -7 3 0 234.82 255.92 11.33 o -6 3 0 4.06 7.12 2.91 o -5 3 0 1467.85 1449.08 57.73 o -4 3 0 4814.16 4803.34 197.32 o -3 3 0 6636.33 6666.52 235.32 o -2 3 0 4844.26 4227.78 144.25 o -1 3 0 9182.16 9236.00 309.46 o 0 3 0 3535.61 4189.20 267.25 o 1 3 0 265.02 211.55 8.12 o 2 3 0 351.58 376.45 14.42 o 3 3 0 384.84 409.08 15.74 o 4 3 0 18.48 6.71 2.19 o 5 3 0 1.70 -3.78 2.52 o 6 3 0 343.38 365.06 20.19 o 7 3 0 261.67 248.62 14.85 o 8 3 0 163.38 159.45 22.27 o 9 3 0 127.70 115.62 11.48 o -8 4 0 361.99 354.05 20.83 o -7 4 0 528.01 552.76 24.73 o -6 4 0 1322.92 1403.42 55.09 o -5 4 0 1508.23 1573.24 56.58 o -4 4 0 175.32 179.72 7.08 o -3 4 0 1008.84 1022.61 32.53 o -2 4 0 1470.81 1356.20 43.43 o -1 4 0 4830.33 4963.30 276.95 o 0 4 0 3305.45 3571.40 191.45 o 1 4 0 32.21 21.77 4.04 o 2 4 0 177.93 213.85 9.18 o 3 4 0 6.09 15.72 1.81 o 4 4 0 112.59 103.86 5.23 o 5 4 0 1.22 -4.02 2.68 o 6 4 0 57.33 54.49 5.09 o 7 4 0 1157.26 1077.15 86.37 o 8 4 0 472.42 378.98 26.25 o -8 5 0 521.45 540.16 38.28 o -7 5 0 976.76 901.53 50.54 o -6 5 0 1286.39 1231.30 47.94 o -5 5 0 2332.20 2263.74 87.80 o -4 5 0 365.59 398.14 13.67 o -3 5 0 118.50 108.79 4.42 o -2 5 0 31.63 24.15 1.76 o -1 5 0 96.59 118.30 6.45 o 0 5 0 297.67 279.19 18.05 o 1 5 0 148.62 150.86 8.52 o 2 5 0 81.77 48.15 2.78 o 3 5 0 234.46 197.96 8.81 o 4 5 0 72.91 72.66 4.23 o 5 5 0 594.44 602.19 25.42 o 6 5 0 565.56 561.56 29.07 o 7 5 0 154.61 143.45 10.00 o 8 5 0 32.12 40.83 11.14 o -7 6 0 272.36 284.49 21.26 o -6 6 0 1095.82 1020.03 49.14 o -5 6 0 1069.02 1068.85 42.49 o -4 6 0 1320.82 1264.31 43.15 o -3 6 0 112.38 100.82 4.88 o -2 6 0 37.59 33.25 2.49 o -1 6 0 101.83 88.90 5.69 o 0 6 0 241.86 251.75 16.41 o 1 6 0 275.82 271.07 17.55 o 2 6 0 398.45 400.51 20.23 o 3 6 0 537.04 523.35 22.09 o 4 6 0 321.19 342.25 17.06 o 5 6 0 901.06 974.63 46.76 o 6 6 0 825.34 867.52 49.05 o 7 6 0 163.24 185.27 24.36 o -6 7 0 252.48 253.67 15.83 o -5 7 0 169.01 171.26 11.21 o -4 7 0 1204.92 1201.20 78.46 o -3 7 0 158.12 150.86 8.60 o -2 7 0 54.09 68.06 4.00 o -1 7 0 47.75 49.00 3.12 o 0 7 0 11.28 17.47 3.32 o 1 7 0 1006.87 955.70 45.10 o 2 7 0 141.72 137.54 7.43 o 3 7 0 333.42 349.05 19.94 o 4 7 0 22.22 15.50 4.08 o 5 7 0 43.69 40.66 5.39 o 6 7 0 444.13 467.25 27.24 o 7 7 0 326.82 343.12 61.25 o -5 8 0 1.72 3.66 5.03 o -4 8 0 62.58 59.09 5.75 o -3 8 0 154.63 143.71 9.16 o -2 8 0 25.90 23.99 3.61 o -1 8 0 169.81 165.70 8.43 o 0 8 0 267.37 288.63 29.23 o 1 8 0 694.60 743.59 35.49 o 2 8 0 2147.88 2256.11 131.69 o 3 8 0 1140.99 1115.15 62.25 o 4 8 0 138.03 135.39 9.13 o 5 8 0 97.19 104.01 8.84 o 6 8 0 2.02 4.80 5.57 o -4 9 0 44.97 50.16 5.57 o -3 9 0 91.82 90.31 6.65 o -2 9 0 17.04 25.06 5.14 o -1 9 0 0.90 3.04 4.35 o 0 9 0 46.47 59.90 11.14 o 1 9 0 275.84 317.33 23.30 o 2 9 0 670.26 708.06 39.78 o 3 9 0 408.78 442.92 25.34 o 4 9 0 95.56 111.04 8.12 o -1 10 0 22.84 22.97 4.92 o 0 10 0 154.95 163.95 13.92 o 1 10 0 16.90 10.66 5.80 o 2 10 0 40.57 47.22 6.54 o -3 -9 1 1.69 7.34 4.43 o -2 -9 1 16.78 13.92 4.33 o -1 -9 1 8.68 6.09 3.89 o 0 -9 1 19.77 26.05 5.81 o 1 -9 1 39.84 41.03 4.36 o 2 -9 1 41.93 43.93 4.77 o 3 -9 1 255.63 238.70 14.40 o -5 -8 1 165.68 166.44 11.32 o -4 -8 1 136.42 147.30 10.01 o -3 -8 1 111.21 107.15 7.85 o -2 -8 1 205.58 191.66 11.82 o -1 -8 1 2.52 -1.38 3.28 o 0 -8 1 363.39 369.05 32.12 o 1 -8 1 1258.51 1329.36 74.18 o 2 -8 1 335.85 325.74 18.87 o 3 -8 1 3.59 4.54 4.10 o 4 -8 1 251.48 218.75 13.44 o 5 -8 1 369.25 375.09 22.25 o -6 -7 1 351.21 389.11 26.41 o -5 -7 1 51.11 59.92 6.49 o -4 -7 1 83.44 84.94 6.74 o -3 -7 1 0.86 -3.52 3.81 o -2 -7 1 818.69 806.43 48.88 o -1 -7 1 114.47 111.51 6.17 o 0 -7 1 966.10 943.02 40.57 o 1 -7 1 1579.31 1650.25 70.84 o 2 -7 1 915.28 916.42 39.60 o 3 -7 1 58.16 60.97 7.70 o 4 -7 1 175.88 169.87 11.06 o 5 -7 1 289.78 310.19 18.60 o 6 -7 1 51.94 50.40 6.85 o -7 -6 1 22.66 22.60 7.80 o -6 -6 1 7.57 5.14 5.70 o -5 -6 1 68.06 62.22 5.07 o -4 -6 1 94.29 98.84 5.33 o -3 -6 1 60.33 56.38 3.70 o -2 -6 1 72.75 73.11 4.40 o -1 -6 1 28.72 27.58 2.81 o 0 -6 1 78.36 85.97 4.61 o 1 -6 1 734.25 716.54 31.09 o 2 -6 1 3092.46 3016.74 147.46 o 3 -6 1 2941.01 2956.90 114.27 o 4 -6 1 4315.38 4277.35 155.18 o 5 -6 1 1695.07 1685.67 82.95 o 6 -6 1 855.38 919.08 51.90 o 7 -6 1 3.95 8.41 7.00 o -8 -5 1 2.79 -9.74 10.21 o -7 -5 1 8.47 7.28 5.26 o -6 -5 1 5.42 11.99 4.32 o -5 -5 1 4.91 6.48 3.03 o -4 -5 1 331.82 355.53 15.38 o -3 -5 1 919.88 971.10 40.92 o -2 -5 1 2019.52 2007.65 76.35 o -1 -5 1 695.28 689.16 28.88 o 0 -5 1 1202.38 1242.07 62.72 o 1 -5 1 314.52 349.41 15.40 o 2 -5 1 1583.18 1567.04 60.37 o 3 -5 1 2660.40 2546.01 92.74 o 4 -5 1 535.40 500.95 20.75 o 5 -5 1 895.63 899.04 34.93 o 6 -5 1 814.60 820.74 35.68 o 7 -5 1 295.99 309.29 22.72 o 8 -5 1 11.10 12.66 7.71 o -8 -4 1 8.17 5.48 6.72 o -7 -4 1 303.10 286.48 17.54 o -6 -4 1 0.20 1.94 3.90 o -5 -4 1 57.43 65.90 4.34 o -4 -4 1 22.96 20.70 2.81 o -3 -4 1 1548.03 1446.56 60.62 o -2 -4 1 3076.56 3045.74 115.08 o -1 -4 1 4978.73 4728.38 196.18 o 0 -4 1 4913.11 4708.89 195.73 o 1 -4 1 7228.99 6662.96 286.95 o 2 -4 1 119.75 113.24 4.69 o 3 -4 1 0.77 3.92 1.73 o 4 -4 1 48.32 57.96 3.32 o 5 -4 1 1485.60 1342.91 52.32 o 6 -4 1 727.80 660.17 28.67 o 7 -4 1 64.41 59.88 5.29 o 8 -4 1 55.88 53.35 5.72 o -9 -3 1 15.08 9.05 7.87 o -8 -3 1 113.66 88.46 9.52 o -7 -3 1 242.19 229.31 14.14 o -6 -3 1 7.30 0.98 3.90 o -5 -3 1 364.08 391.39 29.58 o -4 -3 1 204.88 213.48 9.93 o -3 -3 1 3017.78 3404.51 129.66 o -2 -3 1 2991.57 3026.70 114.48 o -1 -3 1 1208.48 1075.23 44.90 o 0 -3 1 3967.11 3857.91 161.10 o 1 -3 1 17784.55 16761.69 647.16 o 2 -3 1 5327.37 4898.42 177.93 o 3 -3 1 1158.97 1116.91 35.10 o 4 -3 1 1836.98 1807.70 60.57 o 5 -3 1 1456.42 1457.93 53.04 o 6 -3 1 151.61 137.47 6.58 o 7 -3 1 11.42 36.76 5.70 o 8 -3 1 44.64 20.76 11.13 o 9 -3 1 43.14 45.32 7.28 o -9 -2 1 1.82 -4.69 7.85 o -8 -2 1 116.20 94.13 15.55 o -7 -2 1 1655.27 1568.44 85.22 o -6 -2 1 200.13 195.84 11.37 o -5 -2 1 1045.74 1017.61 43.78 o -4 -2 1 3430.26 3192.32 136.22 o -3 -2 1 4164.94 4391.27 155.35 o -2 -2 1 18.59 20.09 1.62 o -1 -2 1 172.33 172.65 6.14 o 0 -2 1 141.94 130.96 5.67 o 1 -2 1 842.72 822.91 26.38 o 2 -2 1 10657.60 11524.12 332.51 o 3 -2 1 1274.74 1410.52 42.35 o 4 -2 1 12.46 2.94 2.19 o 5 -2 1 196.19 189.90 8.68 o 6 -2 1 122.45 139.79 7.43 o 7 -2 1 424.50 447.46 25.99 o 8 -2 1 36.88 26.65 5.30 o 9 -2 1 215.35 199.48 13.28 o -9 -1 1 7.19 -5.78 7.71 o -8 -1 1 13.18 7.87 6.87 o -7 -1 1 14.06 8.72 4.73 o -6 -1 1 704.66 662.78 32.09 o -5 -1 1 571.53 508.58 20.36 o -4 -1 1 4545.35 4650.86 153.90 o -3 -1 1 9152.21 9071.85 301.46 o -2 -1 1 7350.88 7749.51 257.42 o -1 -1 1 4613.72 4766.17 158.60 o 0 -1 1 1277.12 1271.17 45.76 o 1 -1 1 579.15 546.76 16.65 o 2 -1 1 2361.60 2758.23 79.17 o 3 -1 1 334.00 460.68 20.35 o 4 -1 1 86.04 115.15 6.50 o 5 -1 1 11.41 11.19 2.80 o 6 -1 1 22.32 14.15 3.34 o 7 -1 1 423.68 445.01 27.67 o 8 -1 1 196.73 159.07 13.11 o 9 -1 1 1.82 2.00 6.12 o -9 0 1 152.50 135.44 12.30 o -8 0 1 559.41 537.61 66.59 o -7 0 1 37.94 34.77 5.18 o -6 0 1 79.59 84.92 7.28 o -5 0 1 13.87 20.39 2.47 o -4 0 1 1993.72 2073.55 68.84 o -3 0 1 13858.57 14954.23 536.50 o -2 0 1 20661.62 22287.93 742.44 o -1 0 1 3519.78 3505.56 116.03 o 1 0 1 2503.37 2123.86 97.45 o 2 0 1 1187.08 1392.20 53.02 o 3 0 1 985.20 1022.38 36.52 o 4 0 1 13.24 23.77 1.95 o 5 0 1 0.70 -0.31 2.32 o 6 0 1 268.60 282.67 14.53 o 7 0 1 561.81 591.89 31.81 o 8 0 1 1412.07 1250.39 97.91 o 9 0 1 606.01 520.20 59.86 o -9 1 1 159.08 141.17 14.85 o -8 1 1 1383.48 1217.21 79.41 o -7 1 1 969.54 990.76 88.28 o -6 1 1 887.87 949.26 41.80 o -5 1 1 305.14 292.88 11.80 o -4 1 1 1485.06 2127.72 72.08 o -3 1 1 14.79 16.50 2.55 o -2 1 1 266.52 231.79 7.93 o -1 1 1 200.84 186.73 6.14 o 0 1 1 82.79 62.18 4.37 o 1 1 1 192.62 188.86 6.46 o 2 1 1 1113.61 1229.61 47.38 o 3 1 1 590.65 615.28 20.75 o 4 1 1 8.88 28.09 3.32 o 5 1 1 11.15 16.30 2.30 o 6 1 1 15.49 8.25 2.85 o 7 1 1 55.75 55.09 4.41 o 8 1 1 268.83 242.26 17.88 o 9 1 1 574.98 485.52 69.37 o -9 2 1 33.08 36.05 8.18 o -8 2 1 478.37 419.94 48.96 o -7 2 1 1663.40 1484.57 80.85 o -6 2 1 1698.22 1753.51 69.04 o -5 2 1 4279.26 4747.31 186.26 o -4 2 1 2779.44 2411.48 88.21 o -3 2 1 716.32 688.92 22.06 o -2 2 1 86.29 92.11 5.09 o -1 2 1 481.31 559.90 17.19 o 0 2 1 311.91 279.35 28.31 o 1 2 1 41.28 27.95 1.58 o 2 2 1 110.94 130.38 4.05 o 3 2 1 2181.14 2316.87 78.19 o 4 2 1 2411.40 2504.68 95.12 o 5 2 1 651.70 660.15 25.56 o 6 2 1 1619.42 1637.28 79.57 o 7 2 1 1350.34 1293.93 79.35 o 8 2 1 73.25 62.58 7.85 o 9 2 1 5.73 4.39 9.74 o -9 3 1 136.24 137.69 15.78 o -8 3 1 77.53 82.25 9.43 o -7 3 1 221.78 233.42 17.31 o -6 3 1 280.46 318.94 15.55 o -5 3 1 391.62 398.92 17.34 o -4 3 1 3547.99 3014.02 119.13 o -3 3 1 4149.75 4258.49 149.85 o -2 3 1 6.61 5.49 1.56 o -1 3 1 387.90 414.11 14.76 o 0 3 1 1243.45 1065.88 106.73 o 1 3 1 1926.05 2178.36 102.62 o 2 3 1 1924.31 1848.10 65.27 o 3 3 1 716.64 710.74 25.15 o 4 3 1 3899.60 4456.93 189.80 o 5 3 1 1693.65 1741.24 104.22 o 6 3 1 1764.52 1878.60 104.75 o 7 3 1 1056.10 937.35 51.29 o 8 3 1 142.39 131.39 11.16 o 9 3 1 137.80 105.44 10.83 o -8 4 1 773.85 714.92 113.92 o -7 4 1 100.01 119.92 6.96 o -6 4 1 0.20 -4.65 3.10 o -5 4 1 424.99 430.77 15.99 o -4 4 1 224.31 240.28 9.15 o -3 4 1 1264.26 1281.90 43.46 o -2 4 1 144.63 144.57 5.32 o -1 4 1 1767.04 1714.13 81.66 o 0 4 1 65.87 47.80 7.42 o 1 4 1 1145.51 1074.36 57.50 o 2 4 1 1325.49 1222.22 51.14 o 3 4 1 489.19 396.02 15.23 o 4 4 1 235.44 274.01 11.91 o 5 4 1 141.90 135.01 9.51 o 6 4 1 23.05 17.83 3.91 o 7 4 1 891.92 927.76 49.14 o 8 4 1 1461.91 1429.15 78.02 o 9 4 1 76.68 82.64 14.23 o -8 5 1 535.55 337.82 33.87 o -7 5 1 771.73 764.02 52.44 o -6 5 1 104.54 116.76 6.19 o -5 5 1 6.52 8.78 3.94 o -4 5 1 336.35 332.27 12.49 o -3 5 1 148.95 125.95 4.91 o -2 5 1 111.27 116.23 4.99 o -1 5 1 1121.21 1145.64 54.95 o 0 5 1 2242.94 1892.32 188.86 o 1 5 1 501.87 458.91 25.05 o 2 5 1 1547.48 1468.38 61.53 o 3 5 1 6451.80 6618.59 232.05 o 4 5 1 2993.79 3090.51 128.64 o 5 5 1 196.69 199.12 9.85 o 6 5 1 256.36 261.87 12.92 o 7 5 1 141.46 138.43 8.45 o 8 5 1 44.89 45.14 5.42 o -7 6 1 132.63 145.30 19.67 o -6 6 1 16.92 20.78 4.36 o -5 6 1 124.93 116.42 7.82 o -4 6 1 105.67 107.33 4.67 o -3 6 1 93.40 92.41 4.33 o -2 6 1 1145.27 1097.14 43.40 o -1 6 1 309.91 280.31 16.71 o 0 6 1 47.23 33.90 6.72 o 1 6 1 153.77 161.48 19.03 o 2 6 1 1920.53 1988.64 93.72 o 3 6 1 2242.23 2124.16 88.87 o 4 6 1 1846.72 1808.60 75.06 o 5 6 1 518.24 557.50 21.65 o 6 6 1 278.54 299.54 14.13 o 7 6 1 110.75 124.42 11.43 o 8 6 1 35.67 47.77 8.82 o -6 7 1 1.14 4.80 4.25 o -5 7 1 37.48 39.94 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