#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:00:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180814 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014503.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_2014503_Fobs loop_ _publ_author_name 'Chakraborty, Santu' 'Samanta, B.' 'Chowdhury, C. R.' 'Mitra, S.' 'Mukherjee, Alok K.' _publ_section_title ; {4-Bromo-2-[2-(5-bromo-2-oxidobenzylideneaminomethyl)phenyliminomethyl]phenolato-\k^4^O,N,N',O'}nickel(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m578 _journal_page_last m580 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 100.090 _cell_angle_beta 99.830 _cell_angle_gamma 95.630 _cell_length_a 7.2280 _cell_length_b 10.8340 _cell_length_c 12.8310 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file hj1022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ***8single crystal 7-chirantan, inorganic chem.***' _shelx_refln_list_code 4 _shelx_f_calc_maximum 257.60 _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 0 179.71 163.12 4.29 o 2 0 0 16762.83 17841.36 211.95 o 3 0 0 439.96 450.34 9.37 o 4 0 0 5259.74 5557.29 71.30 o 5 0 0 558.78 527.04 12.91 o 6 0 0 173.16 141.88 8.17 o 7 0 0 22.19 10.39 7.56 o 8 0 0 90.49 122.31 13.57 o -8 1 0 46.31 32.58 11.26 o -7 1 0 6.00 -5.61 6.60 o -6 1 0 682.60 665.66 18.75 o -5 1 0 67.74 72.02 5.64 o -4 1 0 5241.88 5355.05 69.18 o -3 1 0 1262.92 1295.96 19.72 o -2 1 0 66357.73 61438.35 728.35 o -1 1 0 236.84 249.05 5.12 o 0 1 0 9370.09 9327.07 111.58 o 1 1 0 2570.92 2652.98 39.09 o 2 1 0 1712.36 1734.95 23.66 o 3 1 0 1943.46 2003.30 28.29 o 4 1 0 44.72 36.11 4.69 o 5 1 0 115.27 123.68 7.08 o 6 1 0 237.42 264.11 10.25 o 7 1 0 85.60 86.13 11.67 o 8 1 0 131.12 146.99 18.94 o -8 2 0 23.72 33.18 11.16 o -7 2 0 0.28 4.20 8.41 o -6 2 0 815.91 787.82 23.62 o -5 2 0 1492.21 1534.98 25.72 o -4 2 0 6714.92 6994.92 78.95 o -3 2 0 852.87 867.11 14.76 o -2 2 0 1769.34 1860.37 25.28 o -1 2 0 15879.79 16186.60 192.08 o 0 2 0 3.00 13.37 5.66 o 1 2 0 4696.50 5173.93 63.57 o 2 2 0 2004.76 1978.85 27.37 o 3 2 0 4509.76 4681.88 60.65 o 4 2 0 962.82 948.05 17.42 o 5 2 0 328.16 302.27 9.99 o 6 2 0 327.50 337.27 18.48 o 7 2 0 79.21 99.31 11.23 o 8 2 0 167.80 150.70 21.52 o -8 3 0 94.58 89.09 13.83 o -7 3 0 189.32 199.85 16.06 o -6 3 0 460.75 489.00 21.80 o -5 3 0 68.84 56.05 5.48 o -4 3 0 256.94 254.60 7.89 o -3 3 0 6615.71 6745.16 84.34 o -2 3 0 262.32 236.71 6.03 o -1 3 0 799.58 834.20 13.40 o 0 3 0 444.71 417.33 13.58 o 1 3 0 11878.69 12197.87 146.70 o 2 3 0 546.82 547.03 10.46 o 3 3 0 4.15 1.07 3.46 o 4 3 0 2668.98 2705.67 39.30 o 5 3 0 486.54 515.09 15.73 o 6 3 0 1611.96 1569.43 33.10 o 7 3 0 75.86 74.22 16.17 o 8 3 0 39.11 25.30 15.86 o -8 4 0 80.36 99.53 14.63 o -7 4 0 57.52 41.07 11.10 o -6 4 0 454.97 466.79 21.78 o -5 4 0 1148.24 1095.13 33.67 o -4 4 0 359.50 343.51 9.34 o -3 4 0 172.37 171.60 8.77 o -2 4 0 1445.25 1550.74 23.02 o -1 4 0 3381.21 3469.90 45.33 o 0 4 0 321.83 381.42 8.66 o 1 4 0 129.11 107.21 5.38 o 2 4 0 9201.95 9353.46 115.11 o 3 4 0 634.47 600.01 12.77 o 4 4 0 5699.78 5734.87 87.11 o 5 4 0 57.99 60.68 7.41 o 6 4 0 89.83 72.47 11.35 o 7 4 0 2.55 7.78 19.73 o -8 5 0 331.14 402.61 24.26 o -7 5 0 208.17 244.49 18.50 o -6 5 0 79.46 88.53 12.99 o -5 5 0 31.67 26.85 8.50 o -4 5 0 2494.01 2643.08 38.20 o -3 5 0 120.78 131.57 6.42 o -2 5 0 671.26 755.65 14.53 o -1 5 0 623.87 618.55 12.53 o 0 5 0 15260.24 16082.88 193.94 o 1 5 0 1.58 2.57 4.36 o 2 5 0 8931.56 9983.51 158.66 o 3 5 0 0.52 -4.95 4.95 o 4 5 0 76.59 73.48 7.24 o 5 5 0 173.68 157.34 9.94 o 6 5 0 6.82 -3.93 8.83 o 7 5 0 13.12 8.36 10.87 o -8 6 0 37.53 37.76 12.23 o -7 6 0 68.74 84.70 13.81 o -6 6 0 243.94 224.73 23.91 o -5 6 0 77.31 75.12 10.86 o -4 6 0 3.80 1.85 5.64 o -3 6 0 0.75 3.12 4.53 o -2 6 0 5434.79 5499.27 71.96 o -1 6 0 27.97 23.39 4.77 o 0 6 0 2972.79 3260.59 44.99 o 1 6 0 454.13 389.72 17.27 o 2 6 0 48.75 59.25 5.68 o 3 6 0 459.87 471.03 15.09 o 4 6 0 154.95 138.66 9.52 o 5 6 0 5.61 12.33 11.64 o 6 6 0 162.05 165.46 15.45 o 7 6 0 1.20 -0.90 10.79 o -7 7 0 73.66 77.31 21.61 o -6 7 0 95.78 109.50 14.23 o -5 7 0 37.27 42.79 14.79 o -4 7 0 1684.23 1618.71 42.88 o -3 7 0 31.64 30.57 6.19 o -2 7 0 208.67 197.57 10.03 o -1 7 0 1048.88 966.45 18.82 o 0 7 0 68.57 60.70 6.51 o 1 7 0 1385.94 1395.13 24.38 o 2 7 0 608.64 513.52 65.87 o 3 7 0 14.71 16.34 6.99 o 4 7 0 96.42 84.83 11.39 o 5 7 0 16.01 11.20 10.92 o 6 7 0 49.04 35.77 13.19 o -7 8 0 0.21 -10.09 10.09 o -6 8 0 210.60 207.68 17.74 o -5 8 0 104.08 124.92 13.25 o -4 8 0 139.47 128.85 21.14 o -3 8 0 1418.71 1359.08 30.36 o -2 8 0 479.23 427.98 23.02 o -1 8 0 774.13 766.48 24.53 o 0 8 0 27.88 33.63 6.26 o 1 8 0 253.90 273.34 13.06 o 2 8 0 70.44 62.31 8.98 o 3 8 0 22.82 9.13 9.90 o 4 8 0 204.08 213.61 16.73 o 5 8 0 119.40 119.10 14.86 o 6 8 0 182.16 220.72 61.54 o -6 9 0 59.49 77.86 17.18 o -5 9 0 600.23 570.87 26.36 o -4 9 0 202.91 194.47 15.87 o -3 9 0 208.13 169.41 15.77 o -2 9 0 3.16 -2.08 6.18 o -1 9 0 84.55 83.20 8.08 o 0 9 0 55.53 60.14 13.66 o 1 9 0 33.66 23.81 8.25 o 2 9 0 215.93 202.14 16.30 o 3 9 0 138.38 148.71 26.14 o 4 9 0 269.51 252.52 18.63 o 5 9 0 31.81 12.22 12.28 o -6 10 0 18.06 27.65 13.13 o -5 10 0 23.89 23.39 12.18 o -4 10 0 20.09 25.52 10.94 o -3 10 0 65.55 44.82 11.07 o -2 10 0 29.21 26.96 8.83 o -1 10 0 91.41 98.38 10.94 o 0 10 0 756.54 758.28 22.49 o 1 10 0 1.55 15.70 15.20 o 2 10 0 729.01 749.48 30.03 o 3 10 0 101.74 107.77 15.24 o 4 10 0 7.30 -5.83 12.41 o -5 11 0 44.25 68.21 25.20 o -4 11 0 7.93 -10.64 10.64 o -3 11 0 16.46 24.04 11.40 o -2 11 0 747.94 650.48 27.33 o -1 11 0 17.10 18.16 12.58 o 0 11 0 417.28 418.37 22.22 o 1 11 0 386.76 404.29 29.26 o 2 11 0 44.53 47.98 12.99 o 3 11 0 216.14 201.12 19.34 o -4 12 0 186.15 189.30 24.35 o -3 12 0 7.90 -8.43 18.63 o -2 12 0 82.87 20.14 19.00 o -1 12 0 314.08 312.42 30.58 o 0 12 0 2.24 -0.31 15.98 o 1 12 0 354.90 399.19 23.85 o 2 12 0 34.67 7.34 24.35 o -1 13 0 179.52 137.24 24.48 o 0 13 0 19.44 20.39 18.37 o 0 -13 1 0.20 -3.78 16.05 o -2 -12 1 18.50 45.80 14.44 o -1 -12 1 9.29 12.56 11.78 o 0 -12 1 283.63 308.85 20.47 o 1 -12 1 91.29 77.02 20.39 o 3 -12 1 217.65 225.66 18.00 o 4 -12 1 0.36 -5.51 29.57 o -3 -11 1 0.75 14.39 18.81 o -2 -11 1 187.59 202.15 17.79 o -1 -11 1 106.85 91.99 21.39 o 0 -11 1 66.07 59.15 13.18 o 1 -11 1 286.82 257.66 17.95 o 2 -11 1 31.11 38.53 17.49 o 3 -11 1 65.44 79.46 12.96 o 4 -11 1 286.55 269.71 19.44 o 5 -11 1 30.77 6.25 12.21 o -4 -10 1 90.59 106.66 19.00 o -3 -10 1 161.23 187.70 17.15 o -2 -10 1 145.00 140.86 15.51 o -1 -10 1 0.67 2.92 10.30 o 0 -10 1 36.24 41.84 11.17 o 1 -10 1 20.16 27.49 7.49 o 2 -10 1 822.57 749.72 19.04 o 3 -10 1 425.34 468.76 21.97 o 4 -10 1 434.27 422.45 21.89 o 5 -10 1 67.85 75.35 13.51 o 6 -10 1 0.57 -8.93 11.85 o -5 -9 1 0.78 6.54 11.30 o -4 -9 1 24.23 13.80 10.58 o -3 -9 1 17.91 25.57 10.81 o -2 -9 1 7.11 -0.31 9.45 o -1 -9 1 349.90 347.34 18.63 o 0 -9 1 1046.14 999.58 20.88 o 1 -9 1 944.19 941.93 20.31 o 2 -9 1 578.92 575.19 15.69 o 3 -9 1 1.07 -4.49 8.70 o 4 -9 1 23.76 21.64 10.08 o 5 -9 1 2.07 7.57 9.39 o 6 -9 1 108.30 112.07 15.50 o -6 -8 1 7.35 4.20 11.43 o -5 -8 1 8.53 14.69 10.86 o -4 -8 1 288.31 289.93 18.53 o -3 -8 1 508.27 490.51 22.09 o -2 -8 1 982.05 976.24 30.93 o -1 -8 1 930.82 863.49 18.68 o 0 -8 1 164.31 158.30 8.66 o 1 -8 1 447.74 420.73 15.01 o 2 -8 1 240.42 233.61 10.01 o 3 -8 1 309.69 337.28 15.95 o 4 -8 1 479.82 458.50 20.78 o 5 -8 1 109.90 112.45 13.56 o 6 -8 1 54.54 47.61 12.36 o 7 -8 1 46.15 61.97 15.79 o -6 -7 1 130.42 138.63 15.13 o -5 -7 1 146.04 157.78 14.95 o -4 -7 1 201.88 178.20 14.79 o -3 -7 1 215.26 194.69 35.55 o -2 -7 1 527.05 516.54 20.91 o -1 -7 1 723.02 697.50 15.63 o 0 -7 1 2190.67 2218.59 33.81 o 1 -7 1 225.54 200.57 8.39 o 2 -7 1 548.61 510.83 13.14 o 3 -7 1 448.04 433.43 12.29 o 4 -7 1 3.44 -0.34 8.17 o 5 -7 1 38.18 38.12 10.12 o 6 -7 1 84.12 62.18 18.59 o 7 -7 1 1.11 -4.15 16.80 o -7 -6 1 22.28 19.82 10.81 o -6 -6 1 70.60 67.09 12.52 o -5 -6 1 0.53 1.37 8.42 o -4 -6 1 453.31 437.10 19.66 o -3 -6 1 558.06 544.29 15.61 o -2 -6 1 3432.26 3345.59 54.53 o -1 -6 1 105.48 87.77 5.98 o 0 -6 1 608.47 601.46 13.10 o 1 -6 1 679.95 680.80 18.05 o 2 -6 1 29.90 14.86 5.42 o 3 -6 1 118.87 128.17 7.51 o 4 -6 1 732.68 753.23 19.28 o 5 -6 1 40.85 31.64 15.86 o 6 -6 1 289.83 347.72 20.33 o 7 -6 1 26.08 39.75 11.96 o 8 -6 1 7.42 8.03 12.10 o -7 -5 1 14.82 14.51 10.66 o -6 -5 1 205.02 226.46 16.57 o -5 -5 1 7.20 7.26 10.13 o -4 -5 1 1461.94 1425.36 37.95 o -3 -5 1 6.46 14.35 4.51 o -2 -5 1 13.19 13.52 4.15 o -1 -5 1 17.56 14.93 4.65 o 0 -5 1 997.70 1265.88 20.19 o 1 -5 1 261.08 300.81 8.35 o 2 -5 1 10147.30 10826.75 132.96 o 3 -5 1 932.96 916.98 16.52 o 4 -5 1 1182.20 1117.18 24.07 o 5 -5 1 25.65 24.08 6.60 o 6 -5 1 73.22 83.54 12.36 o 7 -5 1 96.38 115.76 26.99 o 8 -5 1 10.40 -1.96 10.79 o -8 -4 1 53.06 55.94 18.37 o -7 -4 1 1.93 2.05 11.67 o -6 -4 1 281.00 319.61 18.42 o -5 -4 1 0.92 4.35 5.88 o -4 -4 1 5.59 1.40 4.09 o -3 -4 1 42.13 36.67 6.40 o -2 -4 1 1841.28 2103.98 29.81 o -1 -4 1 377.11 415.66 13.16 o 0 -4 1 15049.13 15850.02 189.81 o 1 -4 1 3341.51 3505.56 45.74 o 2 -4 1 2652.87 2688.92 36.44 o 3 -4 1 6.18 2.72 3.28 o 4 -4 1 14.14 12.39 3.99 o 5 -4 1 786.68 776.42 35.58 o 6 -4 1 96.71 94.13 12.26 o 7 -4 1 12.40 25.38 9.74 o 8 -4 1 93.75 90.28 14.31 o -8 -3 1 15.69 60.97 19.19 o -7 -3 1 13.01 8.99 10.63 o -6 -3 1 14.27 8.18 6.86 o -5 -3 1 230.09 238.46 9.44 o -4 -3 1 994.51 935.17 19.85 o -3 -3 1 1615.81 1626.74 24.84 o -2 -3 1 8762.05 9174.82 112.01 o -1 -3 1 6247.43 6440.04 79.25 o 0 -3 1 4060.55 4231.02 52.96 o 1 -3 1 5849.06 6182.19 76.06 o 2 -3 1 388.53 363.95 7.72 o 3 -3 1 3178.81 3094.51 41.56 o 4 -3 1 1407.70 1358.32 22.12 o 5 -3 1 125.79 135.63 8.65 o 6 -3 1 267.54 249.81 16.37 o 7 -3 1 33.82 42.57 17.93 o 8 -3 1 49.05 43.79 12.47 o -7 -2 1 56.90 87.91 9.63 o -6 -2 1 230.72 237.23 10.14 o -5 -2 1 647.45 607.74 14.40 o -4 -2 1 1086.00 1190.65 21.23 o -3 -2 1 206.76 159.12 5.88 o -2 -2 1 495.55 475.38 9.92 o -1 -2 1 6104.79 6367.00 90.51 o 0 -2 1 1440.40 1523.40 20.11 o 1 -2 1 625.96 679.55 12.49 o 2 -2 1 7882.03 8559.11 93.51 o 3 -2 1 1406.63 1413.36 21.19 o 4 -2 1 582.44 623.55 12.77 o 5 -2 1 4.71 9.23 4.38 o 6 -2 1 369.42 382.98 14.38 o 7 -2 1 72.86 69.78 9.10 o 8 -2 1 252.18 322.16 46.66 o -7 -1 1 54.23 50.40 8.12 o -6 -1 1 126.93 131.62 7.68 o -5 -1 1 9.23 26.07 8.06 o -4 -1 1 165.52 137.55 6.25 o -3 -1 1 1354.93 1321.17 20.05 o -2 -1 1 3635.71 3681.55 46.34 o -1 -1 1 13.89 17.39 2.14 o 0 -1 1 3777.72 3985.13 48.37 o 1 -1 1 91.73 81.53 3.67 o 2 -1 1 99.62 127.35 4.40 o 3 -1 1 56.47 61.08 4.02 o 4 -1 1 4555.09 4840.88 63.22 o 5 -1 1 0.01 -0.95 4.10 o 6 -1 1 2245.58 2302.34 43.27 o 7 -1 1 1.95 9.39 7.14 o 8 -1 1 4.25 -5.57 9.03 o -8 0 1 105.47 61.21 12.08 o -7 0 1 74.38 47.90 10.17 o -6 0 1 699.01 644.97 15.51 o -5 0 1 302.12 279.41 9.26 o -4 0 1 783.07 710.40 13.86 o -3 0 1 28.41 32.47 3.52 o -2 0 1 7606.09 8226.08 99.37 o -1 0 1 763.38 750.98 12.40 o 0 0 1 90.27 92.37 3.90 o 1 0 1 2000.67 2099.69 30.57 o 2 0 1 37763.23 39071.00 459.98 o 3 0 1 2338.22 2396.00 33.22 o 4 0 1 9659.11 10006.50 124.30 o 5 0 1 998.30 976.88 19.15 o 6 0 1 18.46 16.06 6.44 o 7 0 1 130.68 157.04 12.97 o 8 0 1 25.52 14.22 13.15 o -8 1 1 259.75 251.79 18.15 o -7 1 1 133.79 115.93 20.86 o -6 1 1 330.06 361.92 18.34 o -5 1 1 52.46 43.14 5.27 o -4 1 1 1237.35 1291.29 21.34 o -3 1 1 1898.74 1865.08 26.68 o -2 1 1 619.08 592.42 20.14 o -1 1 1 2427.56 2442.96 35.96 o 0 1 1 16313.22 16084.65 262.68 o 1 1 1 13662.10 14447.76 172.19 o 2 1 1 15632.29 16440.61 196.05 o 3 1 1 3714.44 4124.44 53.61 o 4 1 1 717.83 711.41 14.36 o 5 1 1 797.58 842.21 17.33 o 6 1 1 19.39 24.49 5.72 o 7 1 1 138.07 110.44 11.96 o 8 1 1 97.90 106.19 15.57 o -8 2 1 54.78 76.17 12.76 o -7 2 1 262.94 245.53 17.01 o -6 2 1 113.42 93.02 8.78 o -5 2 1 1207.47 1214.19 24.13 o -4 2 1 15.95 14.20 4.04 o -3 2 1 291.77 304.57 7.61 o -2 2 1 4183.12 4467.42 55.90 o -1 2 1 20791.21 20772.77 285.49 o 0 2 1 3099.56 3271.11 41.11 o 1 2 1 33.44 43.69 3.11 o 2 2 1 1652.71 1678.60 23.79 o 3 2 1 5250.44 5549.29 70.56 o 4 2 1 1741.75 1662.33 26.16 o 5 2 1 77.80 71.30 6.16 o 6 2 1 415.68 364.41 14.03 o 7 2 1 6.26 8.62 8.33 o 8 2 1 37.25 47.19 16.49 o -8 3 1 3.36 20.09 10.85 o -7 3 1 213.20 240.66 16.55 o -6 3 1 262.78 240.07 18.63 o -5 3 1 68.07 71.28 5.72 o -4 3 1 506.53 490.48 11.12 o -3 3 1 1984.46 1950.04 27.86 o -2 3 1 34.68 38.24 3.51 o -1 3 1 1824.81 1840.88 29.90 o 0 3 1 2143.92 2174.72 29.30 o 1 3 1 5700.09 6026.98 74.79 o 2 3 1 2785.06 2908.72 38.85 o 3 3 1 0.66 1.32 3.45 o 4 3 1 103.75 88.60 7.01 o 5 3 1 64.42 60.49 7.12 o 6 3 1 121.16 131.47 16.84 o 7 3 1 26.25 32.72 10.02 o 8 3 1 156.56 256.41 27.88 o -8 4 1 83.45 89.47 14.01 o -7 4 1 1.24 3.04 9.17 o -6 4 1 116.52 93.86 11.22 o -5 4 1 41.83 30.05 6.54 o -4 4 1 177.23 172.69 6.66 o -3 4 1 2002.70 2059.44 29.68 o -2 4 1 2836.08 2797.69 37.94 o -1 4 1 2599.64 2759.30 37.23 o 0 4 1 1230.92 1213.52 19.06 o 1 4 1 3.01 3.95 3.31 o 2 4 1 1072.01 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