#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:39:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181077 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/57/2215776.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_2215776_Fobs loop_ _publ_author_name 'Guan, Guizhi' 'Gao, Yuxiang' 'Wang, Lixia' 'Wang, Tao' _publ_section_title ; cyclo-Tetrakis[\m-N-(2-hydroxybenzoyl)-N'-(2-hydroxy-3-methoxybenzylidene)hydrazinato(2{-})]tetranickel(II) N,N-dimethylformamide tetrasolvate ; _journal_coeditor_code BI2239 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2662 _journal_volume 63 _journal_year 2007 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 24.1627 _cell_length_b 24.1627 _cell_length_c 13.0428 _exptl_crystal_F_000 3456.00 _reflns_d_resolution_high 0.8216 _cod_data_source_file bi2239Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050615c in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 910.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 441206.34 409173.09 10614.34 o 4 4 0 240549.23 236335.19 3824.17 o -4 6 0 828400.63 813226.50 13084.26 o -2 6 0 11414.83 8929.62 178.81 o 0 6 0 12125.52 12985.87 276.38 o 2 6 0 29957.80 30471.51 588.20 o 4 6 0 11760.70 10961.51 380.34 o 6 6 0 142741.33 163062.84 3024.50 o -6 8 0 142432.36 145677.70 2390.03 o -4 8 0 2565.71 2886.67 96.01 o -2 8 0 799.80 1092.66 63.04 o 0 8 0 18613.99 17808.46 328.53 o 2 8 0 59.74 89.89 34.06 o 4 8 0 23938.13 32668.74 644.78 o 6 8 0 129075.15 124484.70 2293.34 o 8 8 0 76430.01 81731.84 1374.48 o -8 10 0 6251.78 5894.40 165.81 o -6 10 0 2350.65 2417.46 102.98 o -4 10 0 54315.73 51631.08 886.87 o -2 10 0 10256.78 10547.73 222.61 o 0 10 0 343.65 396.80 49.27 o 2 10 0 1648.44 2330.08 87.02 o 4 10 0 54352.73 51096.84 987.24 o 6 10 0 85602.97 85556.88 1607.32 o 8 10 0 39502.03 40157.84 805.23 o 10 10 0 21678.04 21460.97 426.02 o -10 12 0 3497.87 3215.63 139.69 o -8 12 0 49649.07 51153.65 904.30 o -6 12 0 18093.02 15670.36 326.58 o -4 12 0 31241.03 32745.33 595.14 o -2 12 0 25532.38 28263.05 518.71 o 0 12 0 1454.93 1580.91 86.15 o 2 12 0 287.56 196.05 51.37 o 4 12 0 19822.36 20757.59 401.10 o 6 12 0 17860.66 16813.93 391.43 o 8 12 0 11045.87 10957.91 291.20 o 10 12 0 2245.93 1830.98 132.43 o 12 12 0 1264.15 1397.37 116.74 o -12 14 0 2297.77 2191.63 164.83 o -10 14 0 5.99 -70.93 70.93 o -8 14 0 3312.26 3650.40 145.83 o -6 14 0 3684.31 3985.87 145.33 o -4 14 0 61604.53 63096.84 1093.33 o -2 14 0 67408.85 67818.84 1162.85 o 0 14 0 24674.17 27222.48 511.10 o 2 14 0 6447.71 6117.87 165.95 o 4 14 0 6073.84 5415.51 174.86 o 6 14 0 256.93 124.33 74.91 o 8 14 0 824.35 647.70 101.54 o 10 14 0 4981.90 4488.55 195.81 o 12 14 0 7458.91 7169.73 249.71 o 14 14 0 37.67 -113.85 113.85 o -14 16 0 62.46 -96.97 123.27 o -12 16 0 11.34 -94.08 94.08 o -10 16 0 3206.78 3702.20 202.38 o -8 16 0 7194.79 7677.78 223.43 o -6 16 0 4842.39 4970.16 169.08 o -4 16 0 8713.33 8977.17 232.91 o -2 16 0 18447.41 19902.84 405.20 o 0 16 0 32918.37 34470.36 637.38 o 2 16 0 7798.84 7382.34 196.68 o 4 16 0 2470.02 1977.69 111.14 o 6 16 0 3982.27 4093.80 211.75 o 8 16 0 13656.33 13434.91 537.46 o 10 16 0 14162.62 13193.97 428.69 o 12 16 0 2145.22 2304.01 328.53 o 14 16 0 29.53 -105.53 127.05 o 16 16 0 353.24 193.06 139.90 o -16 18 0 272.42 309.50 158.73 o -14 18 0 6599.40 6717.44 314.34 o -12 18 0 12591.79 11950.11 358.26 o -10 18 0 732.21 683.87 117.43 o -8 18 0 2330.67 2580.11 214.89 o -6 18 0 1056.72 1009.27 114.44 o -4 18 0 13571.08 12866.53 306.25 o -2 18 0 10431.16 9995.29 251.55 o 0 18 0 6802.77 6738.54 198.05 o 2 18 0 1174.76 953.92 142.63 o 4 18 0 3013.57 3104.55 205.97 o 6 18 0 1070.38 840.63 185.50 o 8 18 0 8791.89 8334.51 334.14 o 10 18 0 8878.33 8878.35 412.17 o 12 18 0 4723.98 4769.19 281.65 o 14 18 0 7241.30 7977.31 350.07 o 16 18 0 2852.74 3274.84 274.46 o 18 18 0 5.43 -194.51 194.51 o -18 20 0 132.84 94.17 181.12 o -16 20 0 1603.18 1479.87 335.80 o -14 20 0 6781.12 7527.34 349.06 o -12 20 0 7481.20 7290.89 285.77 o -10 20 0 4839.97 4734.64 232.11 o -8 20 0 551.28 542.68 118.91 o -6 20 0 2074.80 2472.94 160.78 o -4 20 0 55.34 38.22 123.65 o -2 20 0 2133.60 2620.62 261.19 o 0 20 0 46.59 -8.93 112.58 o 2 20 0 5505.14 6007.63 270.38 o 4 20 0 9172.33 8980.94 456.43 o 6 20 0 1787.13 1569.20 231.04 o 8 20 0 5.44 -164.64 200.01 o 10 20 0 3218.34 3354.48 319.47 o 12 20 0 7509.69 7933.67 351.80 o 14 20 0 2144.38 2152.19 245.79 o 16 20 0 305.40 307.09 173.10 o 18 20 0 77.71 -165.09 165.09 o 20 20 0 220.67 169.45 183.14 o -18 22 0 65.71 -64.50 188.83 o -16 22 0 81.59 -89.48 168.87 o -14 22 0 57.32 -68.10 200.30 o -12 22 0 1275.43 1223.75 288.43 o -10 22 0 4840.51 5394.11 298.85 o -8 22 0 1791.60 1585.41 215.56 o -6 22 0 3228.41 3787.56 316.49 o -4 22 0 16348.36 17763.00 546.98 o -2 22 0 4046.01 4563.21 272.42 o 0 22 0 3758.89 4096.57 258.60 o 2 22 0 15702.94 15107.59 657.71 o 4 22 0 10991.05 11303.04 527.51 o 6 22 0 3065.97 3137.87 316.91 o 8 22 0 262.01 55.95 179.79 o 10 22 0 1821.05 1966.48 287.32 o 12 22 0 18.30 -50.09 203.61 o 14 22 0 179.63 -159.71 162.95 o 16 22 0 602.35 542.70 199.43 o 18 22 0 312.94 124.63 202.32 o -16 24 0 180.64 -31.06 269.91 o -14 24 0 293.18 209.69 303.17 o -12 24 0 1151.29 1169.73 375.59 o -10 24 0 44.23 -58.65 185.63 o -8 24 0 26.69 -37.10 198.02 o -6 24 0 102.05 32.15 157.35 o -4 24 0 930.29 934.08 197.47 o -2 24 0 3205.02 3227.67 348.36 o 0 24 0 981.78 1214.63 259.99 o 2 24 0 5864.83 5671.61 375.64 o 4 24 0 7595.15 7796.17 439.48 o 6 24 0 728.39 480.56 222.41 o 8 24 0 133.27 22.62 198.55 o 10 24 0 201.35 58.61 313.28 o 12 24 0 306.25 285.85 220.90 o 14 24 0 735.22 858.03 275.92 o 16 24 0 1447.39 1530.51 301.17 o -12 26 0 27.23 -81.69 302.33 o -10 26 0 0.93 -103.61 225.05 o -8 26 0 739.71 447.44 246.37 o -6 26 0 1068.61 1227.79 690.97 o -4 26 0 822.44 847.12 262.48 o -2 26 0 176.46 -62.96 233.87 o 0 26 0 35.61 -204.19 204.19 o 2 26 0 150.53 33.73 225.08 o 4 26 0 276.27 320.09 228.93 o 6 26 0 1020.35 987.79 271.01 o 8 26 0 293.23 233.39 246.51 o 10 26 0 40.57 -319.59 319.59 o 12 26 0 154.31 32.65 228.30 o -8 28 0 1762.36 2849.80 582.76 o -6 28 0 2013.44 1919.23 521.28 o -4 28 0 1188.05 1181.49 320.90 o -2 28 0 774.49 843.31 295.57 o 0 28 0 124.11 -2.77 226.62 o 2 28 0 155.80 13.15 232.39 o 4 28 0 9.59 -104.24 239.92 o 6 28 0 382.86 605.45 288.46 o 8 28 0 129.36 118.46 247.43 o 0 1 1 118366.17 137660.36 4881.81 o -1 2 1 123834.03 131713.33 1706.05 o 1 2 1 60130.07 60881.15 1113.84 o -2 3 1 3848.99 4235.25 84.22 o 0 3 1 88200.82 88628.78 1322.80 o 3 4 1 59498.23 56303.75 738.64 o -4 5 1 101593.23 103079.14 1195.51 o -2 5 1 295824.47 310037.13 3537.65 o 0 5 1 29381.61 31987.67 401.13 o 4 5 1 105294.44 96649.51 1258.88 o -5 6 1 185457.78 196991.75 2263.29 o -3 6 1 89709.77 89724.66 1044.49 o -1 6 1 5622.29 4251.89 88.68 o 1 6 1 44022.05 40061.39 502.32 o 5 6 1 60187.26 59369.11 742.93 o -4 7 1 60560.32 58891.56 701.09 o -2 7 1 4827.99 4633.76 81.95 o 0 7 1 1378.11 986.07 36.35 o 4 7 1 4582.36 5814.95 119.99 o 6 7 1 56654.59 59465.26 749.80 o -7 8 1 61028.83 61574.12 741.14 o -5 8 1 38793.95 41244.76 505.95 o -3 8 1 59997.63 64246.18 762.19 o -1 8 1 505.50 437.83 36.31 o 1 8 1 22001.44 22229.23 297.05 o 3 8 1 7635.85 7193.00 125.50 o 5 8 1 23661.00 23928.27 506.25 o 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