#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210792.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_2210792_Fobs loop_ _publ_author_name 'Su, Yong-Qing' 'Wang, Ping' 'He, Yong-Fu' 'Liu, Li-Mei' _publ_section_title ; Bis{4-bromo-2-[3-(cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II) ; _journal_coeditor_code SJ2126 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2673 _journal_page_last m2675 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 112.089 _cell_angle_beta 92.535 _cell_angle_gamma 90.422 _cell_length_a 7.6232 _cell_length_b 10.7324 _cell_length_c 13.0365 _exptl_crystal_F_000 438.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sj2126Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.95 _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 1834.18 1846.54 59.36 o 2 0 0 10785.89 11104.94 329.92 o 3 0 0 2100.75 2093.14 77.49 o 4 0 0 219.50 252.53 28.95 o 5 0 0 116.86 137.56 34.09 o 6 0 0 1599.42 1574.85 83.60 o 7 0 0 27.09 13.21 48.18 o 8 0 0 49.13 102.82 45.37 o 9 0 0 95.64 124.26 78.92 o -9 1 0 32.71 59.42 50.02 o -8 1 0 15.34 39.29 41.20 o -7 1 0 75.27 26.54 33.39 o -6 1 0 282.47 287.70 39.06 o -5 1 0 38.19 66.49 22.94 o -4 1 0 159.80 165.69 23.37 o -3 1 0 1069.40 1020.74 45.87 o -2 1 0 877.31 915.49 49.10 o -1 1 0 6823.63 7068.77 209.52 o 0 1 0 6786.44 6934.75 203.42 o 1 1 0 1420.68 1347.14 45.80 o 2 1 0 6247.23 6537.24 199.80 o 3 1 0 865.79 900.36 81.32 o 4 1 0 1148.45 1401.14 77.71 o 5 1 0 255.38 314.93 34.89 o 6 1 0 359.19 334.95 40.58 o 7 1 0 5.67 5.53 34.87 o 8 1 0 59.50 19.18 56.37 o 9 1 0 26.82 -23.54 62.47 o -9 2 0 17.32 46.13 75.55 o -8 2 0 11.70 -41.47 36.09 o -7 2 0 870.66 777.33 83.11 o -6 2 0 5.11 8.65 23.27 o -5 2 0 678.46 746.73 72.50 o -4 2 0 2547.38 2335.39 98.30 o -3 2 0 238.81 234.89 27.35 o -2 2 0 246.71 299.91 61.68 o -1 2 0 31312.20 32861.82 951.54 o 0 2 0 438.36 421.97 22.10 o 1 2 0 3418.20 3541.16 134.98 o 2 2 0 10120.58 10664.57 548.34 o 3 2 0 96.09 101.81 17.64 o 4 2 0 2071.69 2340.46 92.59 o 5 2 0 923.57 980.57 72.86 o 6 2 0 388.66 496.31 47.88 o 7 2 0 53.59 45.73 50.34 o 8 2 0 110.04 105.07 75.35 o 9 2 0 102.25 101.97 95.07 o -9 3 0 45.37 155.63 100.15 o -8 3 0 103.56 80.37 66.97 o -7 3 0 61.69 38.24 34.69 o -6 3 0 18.80 33.70 31.68 o -5 3 0 24.05 15.63 22.31 o -4 3 0 255.91 293.13 32.58 o -3 3 0 68.12 69.99 18.17 o -2 3 0 4871.67 5094.32 164.15 o -1 3 0 10333.48 10523.53 316.81 o 0 3 0 460.21 535.22 30.21 o 1 3 0 28.56 24.40 13.25 o 2 3 0 89.35 73.02 14.61 o 3 3 0 11.38 26.99 14.05 o 4 3 0 2055.46 1995.53 81.21 o 5 3 0 530.58 562.29 47.01 o 6 3 0 238.88 260.02 50.82 o 7 3 0 14.39 11.67 33.90 o 8 3 0 144.19 136.57 90.87 o 9 3 0 23.62 61.85 94.21 o -9 4 0 0.01 -58.15 72.91 o -8 4 0 75.84 77.07 74.92 o -7 4 0 32.03 43.06 67.46 o -6 4 0 52.56 66.69 45.78 o -5 4 0 1076.75 1058.59 75.43 o -4 4 0 460.42 396.32 55.61 o -3 4 0 786.76 931.26 54.33 o -2 4 0 5288.78 5196.73 170.66 o -1 4 0 3179.23 3112.65 108.83 o 0 4 0 1583.50 1650.42 141.75 o 1 4 0 1326.36 1229.60 53.28 o 2 4 0 1281.19 1259.23 55.15 o 3 4 0 730.47 862.09 64.96 o 4 4 0 85.79 88.24 31.39 o 5 4 0 701.75 666.47 73.31 o 6 4 0 6.82 -11.09 35.63 o 7 4 0 45.79 40.44 44.79 o 8 4 0 201.52 272.02 107.88 o 9 4 0 2.94 -26.55 91.99 o -9 5 0 33.33 62.47 86.55 o -8 5 0 75.29 84.66 81.30 o -7 5 0 64.35 51.05 62.01 o -6 5 0 3.94 46.53 61.72 o -5 5 0 22.46 35.67 25.33 o -4 5 0 1.03 -11.32 30.59 o -3 5 0 2447.93 2128.61 89.28 o -2 5 0 2407.10 2369.48 93.48 o -1 5 0 788.89 867.64 63.89 o 0 5 0 328.40 337.96 35.86 o 1 5 0 1688.23 1480.00 64.48 o 2 5 0 0.35 7.83 14.19 o 3 5 0 182.75 205.27 40.88 o 4 5 0 336.08 354.73 55.58 o 5 5 0 0.38 -17.90 26.78 o 6 5 0 82.86 52.35 89.20 o 7 5 0 138.60 157.57 56.07 o 8 5 0 7.28 56.89 93.58 o -8 6 0 86.95 13.21 80.37 o -7 6 0 1.81 -81.56 59.04 o -6 6 0 100.35 129.74 68.09 o -5 6 0 488.46 669.27 244.63 o -4 6 0 11.70 27.56 23.65 o -3 6 0 161.33 212.79 33.15 o -2 6 0 424.80 497.22 45.32 o -1 6 0 209.54 264.50 33.99 o 0 6 0 211.18 199.83 28.35 o 1 6 0 1483.50 1432.67 73.41 o 2 6 0 31.80 79.84 49.48 o 3 6 0 2.61 -31.11 21.21 o 4 6 0 317.78 304.59 55.14 o 5 6 0 43.98 15.64 56.60 o 6 6 0 11.50 -32.72 33.35 o 7 6 0 381.45 490.97 85.48 o 8 6 0 60.43 24.86 92.26 o -8 7 0 0.53 -18.95 90.05 o -7 7 0 48.94 52.21 64.62 o -6 7 0 152.29 166.95 77.66 o -5 7 0 30.55 34.77 48.90 o -4 7 0 81.98 126.68 41.34 o -3 7 0 76.30 79.81 26.99 o -2 7 0 69.59 50.64 48.90 o -1 7 0 672.67 799.61 57.91 o 0 7 0 1204.00 1239.23 68.03 o 1 7 0 14.85 -24.54 27.18 o 2 7 0 26.53 4.35 26.38 o 3 7 0 325.02 280.79 51.99 o 4 7 0 18.36 23.99 33.89 o 5 7 0 36.00 22.08 37.56 o 6 7 0 200.61 251.85 58.65 o 7 7 0 46.73 149.19 57.08 o -7 8 0 0.24 -41.51 56.83 o -6 8 0 84.46 -13.67 58.84 o -5 8 0 59.01 75.72 60.96 o -4 8 0 107.73 119.01 64.79 o -3 8 0 174.62 169.08 47.96 o -2 8 0 154.76 134.98 34.14 o -1 8 0 153.33 142.50 32.99 o 0 8 0 632.93 701.41 148.51 o 1 8 0 1044.40 1012.94 326.95 o 2 8 0 27.90 39.45 31.95 o 3 8 0 19.74 22.16 31.92 o 4 8 0 136.81 97.86 43.62 o 5 8 0 27.71 19.85 40.97 o 6 8 0 124.27 205.56 59.01 o 7 8 0 64.62 18.00 66.54 o -7 9 0 50.23 119.90 93.81 o -5 9 0 10.29 -21.27 61.68 o -4 9 0 104.87 154.80 55.29 o -3 9 0 13.06 -12.98 36.98 o -2 9 0 58.58 23.81 39.21 o -1 9 0 545.59 624.00 74.70 o 0 9 0 0.80 25.19 57.36 o 1 9 0 9.15 6.32 34.66 o 2 9 0 150.59 146.19 46.82 o 3 9 0 93.88 128.27 44.40 o 4 9 0 57.92 94.57 88.51 o 5 9 0 206.80 207.51 56.99 o 6 9 0 82.54 88.88 50.96 o -6 10 0 36.15 33.94 92.03 o -5 10 0 0.34 70.86 82.49 o -4 10 0 9.64 -2.91 47.72 o -3 10 0 0.53 4.90 43.95 o -2 10 0 72.60 13.37 70.56 o -1 10 0 185.17 228.96 89.62 o 0 10 0 133.96 171.00 64.55 o 1 10 0 0.26 27.84 60.33 o 2 10 0 12.22 25.09 39.52 o 3 10 0 266.62 327.77 109.69 o 4 10 0 91.60 102.99 45.13 o 5 10 0 25.73 70.09 49.18 o 6 10 0 30.42 61.12 100.84 o -5 11 0 14.18 39.92 94.93 o -4 11 0 39.76 78.19 88.13 o -3 11 0 7.82 128.38 88.23 o -2 11 0 185.56 146.18 86.25 o -1 11 0 77.59 32.69 77.47 o 0 11 0 20.01 48.64 89.16 o 1 11 0 71.98 39.23 50.19 o 2 11 0 9.20 3.55 39.89 o 3 11 0 2.62 -10.81 38.43 o 4 11 0 144.21 55.06 51.65 o -3 12 0 19.69 20.34 91.24 o -2 12 0 2.53 116.93 99.03 o -1 12 0 26.66 -4.72 102.36 o 0 12 0 46.59 -10.86 98.50 o 1 12 0 11.77 92.66 110.85 o 2 12 0 85.66 143.28 118.64 o 3 12 0 82.38 36.92 73.27 o 0 -13 1 25.14 -117.55 85.99 o 1 -13 1 2.99 -5.94 98.67 o -3 -12 1 133.55 287.78 68.46 o -2 -12 1 0.58 142.42 104.74 o -1 -12 1 5.75 -47.38 85.46 o 0 -12 1 31.34 -11.62 86.25 o 1 -12 1 70.67 118.28 95.69 o 2 -12 1 10.20 45.14 96.16 o 3 -12 1 2.72 72.48 92.92 o -5 -11 1 19.71 -7.23 50.27 o -4 -11 1 180.82 184.84 54.16 o -3 -11 1 10.99 -46.41 36.20 o -2 -11 1 23.22 57.61 46.49 o -1 -11 1 76.77 -2.25 77.40 o 0 -11 1 49.01 -53.49 64.98 o 1 -11 1 20.74 -98.12 65.41 o 2 -11 1 117.64 276.74 101.90 o 3 -11 1 34.54 32.83 48.40 o 4 -11 1 1.78 49.05 53.19 o 5 -11 1 19.77 137.96 106.03 o -6 -10 1 61.53 5.47 123.98 o -5 -10 1 43.36 18.62 42.58 o -4 -10 1 109.63 105.82 50.50 o -3 -10 1 58.15 44.66 43.39 o -2 -10 1 0.07 -25.57 30.57 o -1 -10 1 1.55 0.72 34.42 o 0 -10 1 60.11 174.55 86.68 o 1 -10 1 102.59 55.64 71.52 o 2 -10 1 29.47 17.33 40.10 o 3 -10 1 159.74 107.70 66.95 o 4 -10 1 62.20 19.99 46.51 o 5 -10 1 0.19 -52.60 69.71 o 6 -10 1 34.47 31.96 98.33 o -7 -9 1 46.92 85.39 96.06 o -6 -9 1 7.08 20.65 80.49 o -5 -9 1 229.05 326.33 68.39 o -4 -9 1 210.14 176.91 51.54 o -3 -9 1 99.48 166.90 46.21 o -2 -9 1 1.39 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