#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205103.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_2205103_Fobs loop_ _publ_author_name 'Sun, Yu-Xi' 'Ng, Seik Weng' _publ_section_title ; Bis(5-bromo-N-cyclohexylsalicylideneaminato-\k^2^N,O)nickel(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m323 _journal_page_last m324 _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 103.979 _cell_angle_gamma 90.000 _cell_length_a 17.2129 _cell_length_b 13.5010 _cell_length_c 11.3932 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file kp6032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 536.46 _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 20016.98 21485.39 610.60 o 4 0 0 37664.05 37978.37 1076.74 o 6 0 0 1212.82 1016.54 34.38 o 8 0 0 34745.64 37020.20 1052.70 o 10 0 0 30493.88 32219.84 918.68 o 12 0 0 980.50 1107.80 44.28 o 14 0 0 5437.47 5167.17 159.87 o 16 0 0 446.31 426.00 32.33 o 18 0 0 5721.76 5319.83 268.11 o 20 0 0 2441.61 2403.76 92.93 o 1 1 0 2054.07 2375.48 42.63 o 3 1 0 20255.10 21580.86 379.02 o 5 1 0 30767.85 32590.26 608.88 o 7 1 0 3457.59 3705.96 72.60 o 9 1 0 5001.31 4891.54 95.81 o 11 1 0 90.64 68.86 10.36 o 13 1 0 17822.95 17517.27 357.73 o 15 1 0 1871.24 1816.74 48.09 o 17 1 0 26.06 32.19 16.71 o 19 1 0 213.11 277.96 37.38 o 21 1 0 11.39 3.89 21.25 o 0 2 0 7554.82 7008.08 263.46 o 2 2 0 12828.39 13048.90 229.80 o 4 2 0 480.84 581.73 13.13 o 6 2 0 2495.94 2772.32 51.45 o 8 2 0 92.59 135.20 8.83 o 10 2 0 2223.34 2145.55 45.96 o 12 2 0 107.19 100.85 12.18 o 14 2 0 1232.59 1233.45 36.33 o 16 2 0 4.70 12.52 13.11 o 18 2 0 28.72 49.06 22.50 o 20 2 0 16.36 -12.18 21.31 o 1 3 0 13858.40 15716.82 295.03 o 3 3 0 9428.23 9680.46 171.40 o 5 3 0 24731.24 25723.42 452.57 o 7 3 0 2200.36 2409.25 49.23 o 9 3 0 675.02 520.87 17.16 o 11 3 0 757.25 826.47 28.45 o 13 3 0 11193.03 10776.44 224.11 o 15 3 0 1356.16 1219.34 37.18 o 17 3 0 50.90 31.15 17.57 o 19 3 0 4.81 25.02 18.74 o 21 3 0 115.77 107.90 27.04 o 0 4 0 287785.44 261306.00 6486.50 o 2 4 0 4900.99 5158.81 92.79 o 4 4 0 8332.63 7915.66 141.49 o 6 4 0 278.43 146.24 10.32 o 8 4 0 19032.32 19304.66 341.81 o 10 4 0 27574.56 28197.69 530.28 o 12 4 0 1990.36 2036.29 58.72 o 14 4 0 2090.53 2055.91 60.58 o 16 4 0 217.67 199.15 19.80 o 18 4 0 4133.71 4098.67 106.61 o 20 4 0 957.83 929.74 42.51 o 1 5 0 1643.70 1283.92 26.18 o 3 5 0 6398.54 6148.08 110.95 o 5 5 0 18726.35 18034.49 319.01 o 7 5 0 3544.25 3598.45 67.48 o 9 5 0 5216.18 5173.92 95.84 o 11 5 0 911.69 837.02 24.01 o 13 5 0 8534.26 8213.80 190.89 o 15 5 0 1372.38 1376.14 45.17 o 17 5 0 26.30 50.41 18.47 o 19 5 0 370.96 424.67 30.34 o 0 6 0 5821.10 5882.72 150.66 o 2 6 0 6838.27 7390.92 133.29 o 4 6 0 10661.78 10896.78 194.68 o 6 6 0 3915.94 3859.77 72.15 o 8 6 0 242.42 221.94 10.05 o 10 6 0 1967.35 1901.12 46.99 o 12 6 0 190.51 181.07 19.28 o 14 6 0 3706.19 3647.16 92.96 o 16 6 0 6.13 10.00 17.44 o 18 6 0 147.95 144.97 25.54 o 20 6 0 227.35 285.54 34.50 o 1 7 0 9983.37 10918.69 195.20 o 3 7 0 941.86 922.35 24.04 o 5 7 0 7392.55 7521.15 136.48 o 7 7 0 1862.13 1868.36 38.71 o 9 7 0 517.78 519.69 20.20 o 11 7 0 1095.28 1101.09 33.03 o 13 7 0 1950.58 1864.75 54.65 o 15 7 0 480.90 472.02 32.21 o 17 7 0 72.63 41.03 24.83 o 19 7 0 19.51 -2.25 24.82 o 0 8 0 16847.59 17606.93 441.89 o 2 8 0 914.23 910.10 25.75 o 4 8 0 1265.71 1300.79 29.00 o 6 8 0 561.97 584.38 18.97 o 8 8 0 4499.90 4380.50 89.44 o 10 8 0 4877.52 4760.18 117.62 o 12 8 0 725.13 715.94 35.43 o 14 8 0 55.01 59.07 23.13 o 16 8 0 54.64 80.65 23.19 o 18 8 0 1375.56 1382.23 60.07 o 1 9 0 2197.71 2170.93 45.74 o 3 9 0 931.24 940.91 26.27 o 5 9 0 4705.56 4349.38 106.16 o 7 9 0 354.39 325.86 19.22 o 9 9 0 2459.88 2296.61 64.32 o 11 9 0 147.18 167.39 20.55 o 13 9 0 1647.95 1637.38 87.71 o 15 9 0 488.75 506.26 36.45 o 17 9 0 66.05 60.74 26.05 o 0 10 0 3057.03 2822.57 95.41 o 2 10 0 1.50 5.47 11.46 o 4 10 0 3489.80 3406.47 81.49 o 6 10 0 2185.31 2057.39 57.37 o 8 10 0 47.82 49.98 12.95 o 10 10 0 644.10 639.15 30.69 o 12 10 0 675.44 740.50 34.28 o 14 10 0 2350.51 2426.17 82.18 o 16 10 0 6.52 -14.61 24.34 o 1 11 0 2136.38 2036.46 57.82 o 3 11 0 64.06 58.78 13.83 o 5 11 0 614.85 626.78 52.87 o 7 11 0 374.36 356.88 33.51 o 9 11 0 918.80 856.69 35.92 o 11 11 0 483.61 431.57 48.11 o 13 11 0 187.37 158.15 27.04 o 15 11 0 75.58 49.41 26.41 o 0 12 0 604.27 686.15 46.73 o 2 12 0 772.38 702.06 30.31 o 4 12 0 307.75 245.92 20.21 o 6 12 0 155.95 134.06 22.74 o 8 12 0 86.16 90.72 20.82 o 10 12 0 83.21 112.63 21.90 o 12 12 0 32.09 -17.38 21.58 o 14 12 0 131.13 190.38 36.80 o 1 13 0 169.17 200.87 22.50 o 3 13 0 76.93 111.46 20.08 o 5 13 0 492.83 599.17 30.78 o 7 13 0 0.45 5.40 16.61 o 9 13 0 448.84 571.66 37.85 o 11 13 0 1.83 13.85 21.50 o 13 13 0 126.39 153.90 55.47 o 0 14 0 240.81 361.71 49.03 o 2 14 0 0.66 -1.31 18.61 o 4 14 0 1258.67 1266.05 50.97 o 6 14 0 216.17 237.50 26.23 o 8 14 0 4.23 -1.74 19.83 o 10 14 0 152.73 211.24 29.00 o 12 14 0 140.60 166.66 36.72 o 1 15 0 360.77 375.05 37.67 o 3 15 0 4.10 -8.52 18.47 o 5 15 0 11.72 -5.00 19.96 o 7 15 0 47.64 71.81 22.11 o 9 15 0 324.04 310.80 33.68 o 11 15 0 47.08 66.03 32.22 o 0 16 0 43.30 91.42 33.08 o 2 16 0 54.52 39.86 22.04 o 4 16 0 121.98 68.43 23.38 o 6 16 0 52.54 12.66 22.23 o 8 16 0 21.22 38.30 28.67 o 1 17 0 1.55 12.15 23.84 o 3 17 0 31.86 18.93 23.03 o 5 17 0 34.34 -12.33 43.70 o -21 1 1 221.53 234.12 27.35 o -19 1 1 3011.26 2946.99 82.20 o -17 1 1 1524.35 1386.19 41.93 o -15 1 1 132.64 140.95 15.76 o -13 1 1 1223.94 1269.80 36.01 o -11 1 1 17299.30 18017.29 404.05 o -9 1 1 10069.87 10288.05 213.07 o -7 1 1 43.76 92.43 7.36 o -5 1 1 4072.27 3687.09 66.72 o -3 1 1 1495.56 1257.05 23.64 o -1 1 1 65123.06 64973.94 1658.54 o 1 1 1 13983.47 15223.94 267.37 o 3 1 1 16207.56 16578.19 291.67 o 5 1 1 1074.92 1022.46 20.55 o 7 1 1 9723.39 10202.43 208.26 o 9 1 1 31792.58 32063.15 601.42 o 11 1 1 3090.72 3028.04 68.34 o 13 1 1 6699.97 6467.94 138.32 o 15 1 1 859.73 873.60 30.09 o 17 1 1 2016.96 2012.99 56.27 o 19 1 1 1615.43 1536.64 49.45 o 21 1 1 3.54 10.51 28.92 o -20 2 1 28.12 63.24 21.71 o -18 2 1 8.87 -0.86 16.96 o -16 2 1 3073.68 3071.86 73.49 o -14 2 1 19138.66 19311.96 395.43 o -12 2 1 2504.85 2456.92 60.56 o -10 2 1 493.12 458.14 19.01 o -8 2 1 4651.34 5397.98 98.14 o -6 2 1 44548.20 45804.45 803.59 o -4 2 1 54010.44 57508.33 1083.78 o -2 2 1 88.60 151.05 5.09 o 0 2 1 539.66 308.11 7.40 o 2 2 1 10577.19 12381.50 218.23 o 4 2 1 63836.93 66903.88 1172.81 o 6 2 1 24015.02 25892.33 455.91 o 8 2 1 2445.28 2327.50 48.32 o 10 2 1 2433.21 2199.65 47.15 o 12 2 1 13871.49 13830.21 284.24 o 14 2 1 1688.17 1544.73 41.93 o 16 2 1 1165.08 1100.36 47.28 o 18 2 1 649.37 664.81 32.53 o 20 2 1 3.73 -11.19 20.30 o -21 3 1 376.49 368.62 30.83 o -19 3 1 2411.14 2403.26 87.40 o -17 3 1 544.06 494.13 48.91 o -15 3 1 4521.08 4485.55 100.74 o -13 3 1 310.45 248.82 16.37 o -11 3 1 12645.80 12712.65 242.56 o -9 3 1 26694.16 27845.89 491.01 o -7 3 1 3839.66 4303.63 78.96 o -5 3 1 24627.75 25034.50 440.43 o -3 3 1 4427.58 4292.44 77.70 o -1 3 1 209664.48 197560.58 4426.34 o 1 3 1 3822.62 4067.62 78.93 o 3 3 1 9656.53 9687.32 171.78 o 5 3 1 10452.76 10624.96 188.71 o 7 3 1 6264.63 6415.43 115.99 o 9 3 1 28178.91 28791.37 540.72 o 11 3 1 1943.70 1928.60 47.10 o 13 3 1 4545.61 4370.72 96.99 o 15 3 1 79.74 85.95 14.76 o 17 3 1 3171.38 3113.44 83.70 o 19 3 1 2977.61 3024.31 84.40 o -20 4 1 36.58 23.84 20.93 o -18 4 1 402.86 391.56 27.56 o -16 4 1 3.35 -4.15 16.10 o -14 4 1 39.13 63.00 14.99 o -12 4 1 997.99 1008.49 36.48 o -10 4 1 5120.55 5372.57 106.25 o -8 4 1 32.31 15.81 5.22 o -6 4 1 31.57 57.24 5.02 o -4 4 1 302.96 294.78 8.65 o -2 4 1 36293.54 37586.64 660.06 o 0 4 1 2129.45 2202.35 41.70 o 2 4 1 31.70 33.02 4.31 o 4 4 1 2604.19 2489.80 46.99 o 6 4 1 70.46 66.01 8.01 o 8 4 1 2669.04 2843.62 54.66 o 10 4 1 1250.96 1232.07 30.13 o 12 4 1 2826.48 2818.34 65.79 o 14 4 1 257.76 283.26 23.85 o 16 4 1 54.22 60.55 16.61 o 18 4 1 240.45 276.08 24.70 o 20 4 1 106.50 119.85 24.08 o -21 5 1 95.21 46.56 48.35 o -19 5 1 795.85 813.92 44.90 o -17 5 1 185.20 129.63 20.67 o -15 5 1 1502.40 1470.81 61.02 o -13 5 1 805.97 826.68 31.53 o -11 5 1 3723.32 3595.95 80.75 o -9 5 1 4128.91 4077.45 76.56 o -7 5 1 4672.89 5236.36 95.95 o -5 5 1 2666.20 3144.15 58.72 o -3 5 1 3024.41 3366.27 62.32 o -1 5 1 16697.07 17564.38 310.24 o 1 5 1 7338.12 7394.55 132.56 o 3 5 1 1364.93 1520.21 30.32 o 5 5 1 707.21 888.43 20.27 o 7 5 1 5679.74 5799.05 113.65 o 9 5 1 3806.35 3470.91 71.03 o 11 5 1 1748.62 1686.24 39.40 o 13 5 1 76.14 62.80 13.09 o 15 5 1 1.89 -13.72 18.58 o 17 5 1 940.93 860.40 36.60 o 19 5 1 264.30 264.16 28.21 o -20 6 1 3.17 -4.17 25.62 o -18 6 1 18.62 48.32 22.41 o -16 6 1 569.42 604.33 53.94 o -14 6 1 7358.85 7114.05 168.64 o -12 6 1 848.48 811.31 27.45 o -10 6 1 485.08 450.50 23.18 o -8 6 1 902.30 1021.37 26.12 o -6 6 1 21411.58 21787.45 385.35 o -4 6 1 8740.32 8653.60 155.23 o -2 6 1 147.33 226.96 10.12 o 0 6 1 4085.06 3449.83 64.60 o 2 6 1 7316.81 7723.55 139.10 o 4 6 1 26997.11 26956.25 475.33 o 6 6 1 9558.35 9489.82 170.50 o 8 6 1 791.92 793.66 20.37 o 10 6 1 27.34 41.52 9.07 o 12 6 1 7175.80 7115.00 166.44 o 14 6 1 1977.29 1926.41 56.48 o 16 6 1 628.66 624.81 38.33 o 18 6 1 56.54 96.62 21.66 o -19 7 1 1365.28 1507.13 89.77 o -17 7 1 95.45 128.19 26.13 o -15 7 1 3618.38 3561.81 106.33 o -13 7 1 1068.09 1112.91 45.72 o -11 7 1 6137.43 5991.26 144.60 o -9 7 1 9719.52 9265.95 180.48 o -7 7 1 143.17 185.25 10.74 o -5 7 1 12221.27 11935.97 213.57 o -3 7 1 1005.43 1017.91 22.94 o -1 7 1 39707.29 40047.70 704.46 o 1 7 1 2796.11 2625.69 51.07 o 3 7 1 4367.84 4119.08 77.05 o 5 7 1 3617.87 3421.94 65.10 o 7 7 1 1718.73 1673.13 35.59 o 9 7 1 11536.69 10867.64 226.62 o 11 7 1 759.47 741.89 25.95 o 13 7 1 2032.38 1981.86 58.72 o 15 7 1 5.19 -5.68 16.08 o 17 7 1 2288.78 2211.72 76.53 o 19 7 1 1295.20 1297.45 59.10 o -18 8 1 330.88 371.83 36.10 o -16 8 1 6.79 39.41 21.74 o -14 8 1 95.70 129.35 23.38 o -12 8 1 922.05 930.89 35.74 o -10 8 1 4086.27 4125.75 104.18 o -8 8 1 26.84 24.51 11.69 o -6 8 1 143.47 185.01 36.24 o -4 8 1 52.76 85.55 13.09 o -2 8 1 10277.09 9829.84 177.16 o 0 8 1 2010.13 1908.78 39.34 o 2 8 1 4.29 13.17 6.73 o 4 8 1 1403.83 1306.33 29.28 o 6 8 1 236.71 225.13 12.07 o 8 8 1 4459.89 4553.77 92.93 o 10 8 1 2341.98 2289.60 67.20 o 12 8 1 1051.68 1187.00 73.27 o 14 8 1 264.59 328.63 44.96 o 16 8 1 0.98 -34.74 24.99 o 18 8 1 282.96 303.03 33.59 o -17 9 1 2.96 -12.81 24.38 o -15 9 1 961.33 854.47 45.51 o -13 9 1 168.24 174.65 24.89 o -11 9 1 460.35 473.78 29.40 o -9 9 1 842.79 859.47 35.24 o -7 9 1 2226.47 2080.29 53.00 o -5 9 1 6276.45 6065.92 145.15 o -3 9 1 4320.13 4213.03 94.66 o -1 9 1 85.06 130.96 14.29 o 1 9 1 483.83 545.33 36.67 o 3 9 1 2480.70 2401.00 58.21 o 5 9 1 1550.05 1461.62 32.91 o 7 9 1 676.18 643.20 23.92 o 9 9 1 2.67 26.07 13.62 o 11 9 1 818.17 828.58 33.81 o 13 9 1 704.84 673.79 37.56 o 15 9 1 522.41 456.62 34.55 o 17 9 1 499.12 493.42 38.39 o -18 10 1 20.47 -36.66 37.94 o -16 10 1 34.08 64.76 27.69 o -14 10 1 1196.27 1279.14 94.61 o -12 10 1 96.85 121.59 20.12 o -10 10 1 11.02 24.41 15.54 o -8 10 1 466.19 422.20 21.55 o -6 10 1 4285.31 4315.13 98.81 o -4 10 1 170.14 212.74 15.83 o -2 10 1 364.01 332.04 17.50 o 0 10 1 227.82 276.98 18.65 o 2 10 1 2120.14 2136.83 62.50 o 4 10 1 5674.97 5770.44 140.60 o 6 10 1 1828.57 1703.86 45.44 o 8 10 1 61.53 105.57 14.61 o 10 10 1 222.04 186.14 22.23 o 12 10 1 1291.54 1261.84 45.63 o 14 10 1 935.71 1058.40 49.23 o 16 10 1 229.10 259.67 32.77 o -17 11 1 11.35 8.05 40.62 o -15 11 1 144.74 197.62 31.12 o -13 11 1 219.97 277.58 31.64 o -11 11 1 841.64 896.65 46.86 o -9 11 1 1171.02 1131.74 41.88 o -7 11 1 15.82 9.61 13.04 o -5 11 1 4674.23 4638.39 105.64 o -3 11 1 1066.45 965.19 35.26 o -1 11 1 4089.52 4086.31 103.93 o 1 11 1 1241.07 1243.88 42.89 o 3 11 1 734.96 722.89 42.71 o 5 11 1 27.51 21.43 13.61 o 7 11 1 1112.65 1100.84 39.33 o 9 11 1 1393.77 1355.24 52.42 o 11 11 1 40.37 27.61 18.24 o 13 11 1 356.83 433.09 35.07 o 15 11 1 16.99 14.46 32.59 o -16 12 1 2.68 39.93 38.22 o -14 12 1 41.76 103.81 34.65 o -12 12 1 71.04 55.57 21.44 o -10 12 1 1044.97 1212.46 88.88 o -8 12 1 66.44 56.57 16.80 o -6 12 1 78.23 108.21 17.76 o -4 12 1 6.04 14.00 14.10 o -2 12 1 1220.39 1210.03 46.87 o 0 12 1 1384.96 1372.78 49.87 o 2 12 1 12.02 24.66 14.89 o 4 12 1 236.23 268.50 23.77 o 6 12 1 92.32 121.47 17.38 o 8 12 1 1613.14 1645.12 60.31 o 10 12 1 720.33 834.42 56.53 o 12 12 1 14.15 15.68 22.69 o 14 12 1 38.62 80.64 32.96 o -13 13 1 160.39 126.48 36.31 o -11 13 1 0.01 -10.77 20.76 o -9 13 1 131.72 101.40 23.32 o -7 13 1 263.79 219.17 23.75 o -5 13 1 422.34 404.82 36.06 o -3 13 1 220.17 167.18 19.78 o -1 13 1 0.39 2.78 19.01 o 1 13 1 28.26 27.71 24.67 o 3 13 1 1497.57 1442.24 53.57 o 5 13 1 1568.85 1577.21 57.72 o 7 13 1 575.91 641.72 39.94 o 9 13 1 37.63 35.95 21.19 o 11 13 1 139.24 139.68 25.59 o 13 13 1 460.61 466.96 73.61 o -12 14 1 37.97 50.22 26.18 o -10 14 1 51.10 55.53 23.01 o -8 14 1 153.54 112.69 24.29 o -6 14 1 323.12 340.86 26.85 o -4 14 1 2.55 11.98 18.23 o -2 14 1 117.27 80.10 24.82 o 0 14 1 7.68 8.07 29.76 o 2 14 1 363.24 364.36 28.69 o 4 14 1 843.87 913.61 43.41 o 6 14 1 198.08 210.18 25.28 o 8 14 1 2.06 -16.27 20.81 o 10 14 1 49.21 59.06 24.51 o 12 14 1 110.52 113.37 28.08 o -11 15 1 74.72 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