#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/73/2207342.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_2207342_Fobs loop_ _publ_author_name 'Zhang, Rui-Hong' 'Yang, Guang-Ming' _publ_section_title ; A new nickel(II) complex [NiL]·1.5CH~2~Cl~2~, where H~2~L is 14,25-dichloro-2,11-diphenyl-tetracyclo[20.4.0.0^4,9^.0^12,17^]hexacosa- 2,10,12,14,16,22,24,26-octaene-19,20-dione ; _journal_coeditor_code SJ6134 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2434 _journal_page_last m2435 _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 118.454 _cell_angle_gamma 90.000 _cell_length_a 26.7451 _cell_length_b 12.5200 _cell_length_c 22.8199 _exptl_crystal_F_000 3192.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sj6134Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040421C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 881.51 _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 0 811.61 163.43 52.66 o 4 0 0 50992.48 51520.89 1016.63 o 6 0 0 23169.50 23156.34 528.36 o 8 0 0 641.05 348.25 102.32 o 10 0 0 44195.11 45728.07 1008.85 o 12 0 0 16646.71 17444.29 508.02 o 14 0 0 3546.78 3625.53 230.97 o 16 0 0 2099.83 1728.69 196.27 o 18 0 0 4522.07 4428.54 290.21 o 20 0 0 7.63 -12.57 176.52 o 22 0 0 20487.03 19751.01 703.09 o 24 0 0 277.19 347.65 219.60 o 26 0 0 3209.97 3358.65 365.60 o 1 1 0 27.32 0.39 9.88 o 3 1 0 49256.29 45219.01 514.03 o 5 1 0 103992.30 103545.94 1151.63 o 7 1 0 13315.64 13380.21 209.06 o 9 1 0 279.27 405.93 58.93 o 11 1 0 3616.35 4438.05 160.65 o 13 1 0 55.30 -35.29 82.90 o 15 1 0 8402.89 7897.56 251.31 o 17 1 0 4740.97 4515.93 203.93 o 19 1 0 3995.42 3639.04 205.15 o 21 1 0 823.60 657.78 150.96 o 23 1 0 718.93 548.83 257.30 o 25 1 0 468.97 360.32 192.68 o 27 1 0 6.81 254.81 197.66 o 0 2 0 46272.87 44027.50 946.02 o 2 2 0 2684.29 2548.82 47.62 o 4 2 0 96827.61 95381.13 1056.17 o 6 2 0 16842.06 16336.71 199.64 o 8 2 0 65092.37 65491.00 776.41 o 10 2 0 14464.66 15226.26 257.29 o 12 2 0 2622.76 2724.50 114.84 o 14 2 0 3253.96 3214.60 165.64 o 16 2 0 5402.43 4717.85 200.52 o 18 2 0 3359.33 3629.80 197.93 o 20 2 0 9.04 188.39 142.16 o 22 2 0 3512.05 3282.64 217.12 o 24 2 0 139.35 53.84 145.52 o 26 2 0 2110.19 2077.15 226.12 o 1 3 0 69943.37 73923.06 723.08 o 3 3 0 321.57 142.16 29.36 o 5 3 0 22735.25 20456.48 240.25 o 7 3 0 3588.54 3877.07 88.06 o 9 3 0 2857.41 2881.34 85.83 o 11 3 0 29801.29 29202.31 607.32 o 13 3 0 12.37 -10.42 77.95 o 15 3 0 10208.71 10768.47 245.64 o 17 3 0 627.73 545.32 177.12 o 19 3 0 2606.08 2843.99 197.03 o 21 3 0 192.37 114.89 177.72 o 23 3 0 86.90 -128.27 184.00 o 25 3 0 9.16 18.96 174.96 o 27 3 0 203.35 381.59 305.47 o 0 4 0 86860.85 79860.95 1112.04 o 2 4 0 2248.13 2771.99 54.90 o 4 4 0 30853.87 33430.25 335.97 o 6 4 0 2127.80 1920.25 70.20 o 8 4 0 40099.63 42971.45 383.54 o 10 4 0 3156.91 2698.18 92.06 o 12 4 0 9361.31 8182.48 206.99 o 14 4 0 7165.75 7788.02 201.95 o 16 4 0 406.59 512.36 100.14 o 18 4 0 2594.76 2321.52 147.73 o 20 4 0 492.95 258.53 134.52 o 22 4 0 710.57 770.00 166.69 o 24 4 0 2.47 22.69 155.12 o 26 4 0 619.90 785.94 242.04 o 1 5 0 553.86 843.14 50.26 o 3 5 0 7983.30 8690.14 116.68 o 5 5 0 40451.51 44558.00 426.47 o 7 5 0 11331.41 11311.98 156.81 o 9 5 0 22175.27 24174.59 276.84 o 11 5 0 939.86 889.98 70.49 o 13 5 0 11.65 12.37 70.43 o 15 5 0 2079.04 1864.37 124.79 o 17 5 0 1810.28 1558.63 208.71 o 19 5 0 48.04 23.78 109.27 o 21 5 0 175.41 142.62 143.12 o 23 5 0 1.35 -121.00 160.24 o 25 5 0 30.72 -217.23 178.55 o 0 6 0 114516.09 122015.52 2426.39 o 2 6 0 5259.07 4797.79 81.50 o 4 6 0 28932.69 29552.03 304.79 o 6 6 0 1969.57 2233.77 89.22 o 8 6 0 3404.90 3152.71 94.95 o 10 6 0 130.50 -6.29 82.90 o 12 6 0 6078.24 5798.05 132.05 o 14 6 0 7510.73 8085.10 184.99 o 16 6 0 1837.25 1571.81 124.74 o 18 6 0 6727.32 6574.92 213.33 o 20 6 0 2.73 166.49 129.93 o 22 6 0 2779.79 3300.92 245.93 o 24 6 0 48.34 12.42 225.59 o 1 7 0 1052.98 1257.44 104.04 o 3 7 0 2197.60 2378.34 122.59 o 5 7 0 8807.20 9014.00 164.96 o 7 7 0 839.55 920.86 68.92 o 9 7 0 6127.15 6729.96 135.42 o 11 7 0 1.01 16.70 66.05 o 13 7 0 160.55 361.51 83.30 o 15 7 0 338.78 345.17 121.52 o 17 7 0 940.78 1001.94 113.72 o 19 7 0 13.93 42.90 104.50 o 21 7 0 330.57 432.15 119.62 o 23 7 0 78.25 31.22 122.57 o 0 8 0 55.92 242.09 112.35 o 2 8 0 1101.85 646.55 104.07 o 4 8 0 7134.80 5756.29 177.96 o 6 8 0 22413.72 23769.19 394.10 o 8 8 0 4135.20 4083.87 108.62 o 10 8 0 9980.80 10111.21 175.56 o 12 8 0 2670.52 2602.21 108.29 o 14 8 0 1036.71 973.41 102.04 o 16 8 0 3484.22 3520.13 144.14 o 18 8 0 424.80 685.83 138.14 o 20 8 0 754.23 813.48 146.07 o 22 8 0 1431.43 1336.22 174.90 o 1 9 0 577.78 958.98 104.87 o 3 9 0 590.90 677.90 145.40 o 5 9 0 2894.15 2547.41 149.12 o 7 9 0 437.94 524.36 113.66 o 9 9 0 1629.38 1647.25 134.73 o 11 9 0 448.44 230.44 126.07 o 13 9 0 708.49 587.82 145.73 o 15 9 0 1111.36 1499.44 182.44 o 17 9 0 32.27 -175.07 149.35 o 19 9 0 9.84 92.45 159.88 o 21 9 0 198.30 427.68 193.78 o 0 10 0 17995.18 19940.43 469.44 o 2 10 0 606.84 145.39 101.74 o 4 10 0 7071.09 6078.74 210.02 o 6 10 0 533.49 631.29 119.98 o 8 10 0 134.49 381.81 123.75 o 10 10 0 4498.80 4554.71 192.38 o 12 10 0 1095.31 1039.64 163.50 o 14 10 0 1431.61 1597.82 194.36 o 16 10 0 461.64 338.98 170.86 o 18 10 0 370.18 147.36 178.92 o 20 10 0 194.49 208.20 189.97 o 1 11 0 1319.73 1014.20 116.63 o 3 11 0 310.95 -62.84 105.10 o 5 11 0 10446.98 11779.67 326.94 o 7 11 0 268.51 403.18 130.63 o 9 11 0 5002.05 4461.68 201.01 o 11 11 0 233.88 247.26 162.70 o 13 11 0 1058.81 963.91 334.19 o 15 11 0 56.88 193.91 180.35 o 17 11 0 295.43 369.72 190.77 o 0 12 0 1536.82 1752.55 194.51 o 2 12 0 264.96 324.07 155.03 o 4 12 0 752.72 798.74 132.34 o 6 12 0 1003.37 1312.98 135.92 o 8 12 0 1937.35 2171.47 150.25 o 10 12 0 3365.05 2968.49 293.20 o 12 12 0 1167.27 953.48 201.94 o 14 12 0 1308.97 1537.44 218.53 o 16 12 0 653.96 1215.55 222.06 o 1 13 0 104.09 -203.47 186.47 o 3 13 0 23.75 24.86 161.60 o 5 13 0 8.95 -212.23 185.52 o 7 13 0 616.18 321.51 138.24 o 9 13 0 22.06 -10.56 141.24 o 11 13 0 1432.50 1571.57 185.58 o 13 13 0 2.59 198.37 209.42 o 0 14 0 2932.64 2782.01 251.04 o 2 14 0 679.95 690.61 147.91 o 4 14 0 3434.40 3242.27 217.99 o 6 14 0 70.11 -47.13 149.48 o 8 14 0 1035.73 1133.83 167.76 o -27 1 1 1101.59 960.16 204.68 o -25 1 1 560.29 491.95 181.53 o -23 1 1 5900.18 5996.42 281.07 o -21 1 1 270.96 282.40 147.14 o -19 1 1 4431.58 4691.37 218.69 o -17 1 1 1886.84 1736.80 148.74 o -15 1 1 8012.91 7908.08 243.50 o -13 1 1 3454.01 3316.07 157.81 o -11 1 1 14810.15 13946.74 211.70 o -9 1 1 14441.50 13499.52 222.58 o -7 1 1 316143.28 291027.31 2714.64 o -5 1 1 66401.07 65788.50 744.69 o -3 1 1 93738.78 85184.97 1147.27 o -1 1 1 106728.93 60482.08 1283.50 o 1 1 1 9055.16 8150.39 1052.23 o 3 1 1 36011.31 35626.63 416.61 o 5 1 1 4851.28 5159.21 158.82 o 7 1 1 91.53 52.87 56.45 o 9 1 1 3288.96 2727.73 120.21 o 11 1 1 16349.05 14796.65 322.17 o 13 1 1 226.50 164.88 98.76 o 15 1 1 1289.78 1212.47 123.96 o 17 1 1 16.75 -145.83 145.10 o 19 1 1 4979.91 4924.76 265.38 o 21 1 1 5164.79 5139.34 255.52 o 23 1 1 3508.67 3774.91 278.24 o 25 1 1 852.68 1020.95 190.60 o 27 1 1 83.46 90.89 205.44 o -28 2 1 233.50 458.96 217.24 o -26 2 1 214.27 164.50 405.70 o -24 2 1 703.60 477.03 154.43 o -22 2 1 777.21 808.27 194.77 o -20 2 1 1828.16 1715.97 309.66 o -18 2 1 5774.07 5418.96 271.06 o -16 2 1 825.42 964.12 128.18 o -14 2 1 16856.25 18110.73 317.96 o -12 2 1 26193.69 27355.82 423.42 o -10 2 1 14763.36 15140.26 252.18 o -8 2 1 3761.35 3545.67 101.20 o -6 2 1 93375.22 96895.16 1084.93 o -4 2 1 6203.77 6661.54 112.07 o -2 2 1 39488.01 40356.02 463.34 o 0 2 1 837.23 1113.46 60.06 o 2 2 1 632.47 415.27 26.11 o 4 2 1 74373.71 69634.59 683.53 o 6 2 1 946.77 1352.83 65.90 o 8 2 1 5279.94 6326.73 141.28 o 10 2 1 774.03 868.89 80.69 o 12 2 1 760.57 676.55 99.33 o 14 2 1 2319.19 2043.64 164.85 o 16 2 1 2789.59 2790.06 167.31 o 18 2 1 504.28 736.49 140.28 o 20 2 1 10995.85 11065.45 350.07 o 22 2 1 18.43 115.94 145.02 o 24 2 1 13.96 205.20 161.31 o 26 2 1 26.01 66.36 375.48 o -27 3 1 978.95 1253.77 213.32 o -25 3 1 1009.80 1104.64 197.38 o -23 3 1 3004.31 3773.32 377.87 o -21 3 1 1678.93 1529.64 166.39 o -19 3 1 20.72 195.33 237.85 o -17 3 1 2133.82 2147.40 129.18 o -15 3 1 3613.25 3314.87 136.39 o -13 3 1 14.46 -38.17 75.11 o -11 3 1 165183.70 163491.64 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22 6 1 337.93 152.10 170.58 o 24 6 1 63.17 236.17 442.20 o -25 7 1 2378.54 2793.58 232.34 o -23 7 1 3760.84 3502.10 171.11 o -21 7 1 706.35 892.99 177.81 o -19 7 1 1514.05 1557.84 122.70 o -17 7 1 24.62 76.22 120.11 o -15 7 1 710.65 826.96 138.88 o -13 7 1 228.13 257.30 101.83 o -11 7 1 2307.30 2433.49 94.82 o -9 7 1 9130.53 7582.96 145.32 o -7 7 1 8015.94 8077.38 136.71 o -5 7 1 19229.74 21021.43 281.60 o -3 7 1 42701.55 45675.07 441.76 o -1 7 1 8424.76 7934.96 141.42 o 1 7 1 27519.23 22813.10 294.19 o 3 7 1 5302.06 6226.31 242.17 o 5 7 1 4664.09 5397.48 107.18 o 7 7 1 4152.49 5527.95 173.55 o 9 7 1 327.67 598.31 75.02 o 11 7 1 2448.41 2804.19 116.36 o 13 7 1 506.36 295.24 75.55 o 15 7 1 8160.32 7414.88 242.43 o 17 7 1 8143.34 8308.90 209.32 o 19 7 1 4650.61 4886.94 179.46 o 21 7 1 449.61 384.26 119.74 o 23 7 1 529.04 368.37 231.49 o -24 8 1 150.84 17.98 262.18 o -22 8 1 250.67 205.17 209.88 o -20 8 1 79.22 -29.52 127.89 o -18 8 1 1416.71 1523.17 122.32 o -16 8 1 77.37 -182.59 129.40 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