#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215112.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_2215112_Fobs loop_ _publ_author_name 'Dong, Jian-Fang' 'Li, Lian-Zhi' 'Xu, Hong-Yu' 'Wang, Da-Qi' _publ_section_title ; Tetrakis(\m~3~-2-{[1,1-bis(hydroxymethyl)-2-oxidoethyl]iminomethyl}phenolato)tetracopper(II) ; _journal_coeditor_code HB2463 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2300 _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 17.2093 _cell_length_b 17.2093 _cell_length_c 16.8355 _exptl_crystal_F_000 2352.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file hb2463Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070526c in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 489.96 _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 20086.62 20553.84 692.72 o 2 2 0 937.82 940.04 38.88 o -2 4 0 20643.03 20028.29 392.07 o 0 4 0 41382.80 43543.25 301.86 o 2 4 0 2563.29 3489.81 259.88 o 4 4 0 153053.70 153253.06 2793.23 o -4 6 0 94325.94 94695.38 2200.00 o -2 6 0 1513.34 1717.49 43.60 o 0 6 0 72598.30 77154.76 1820.32 o 2 6 0 59482.65 60366.38 474.87 o 4 6 0 240057.53 253604.98 3705.59 o 6 6 0 21565.76 23054.20 261.73 o -6 8 0 33164.71 35011.59 731.47 o -4 8 0 94.52 9.18 30.80 o -2 8 0 114375.22 118054.70 1817.28 o 0 8 0 7998.48 7108.48 144.92 o 2 8 0 5071.05 4913.77 93.76 o 4 8 0 679.09 445.03 67.09 o 6 8 0 4211.41 3974.47 95.93 o 8 8 0 3560.30 2956.83 97.26 o -8 10 0 10825.04 11203.99 194.19 o -6 10 0 1018.21 815.11 70.19 o -4 10 0 41.99 71.02 44.25 o -2 10 0 90357.88 96737.82 1102.69 o 0 10 0 29454.07 28517.19 380.91 o 2 10 0 37537.13 38370.06 764.71 o 4 10 0 1985.12 1917.41 76.04 o 6 10 0 6706.38 6791.04 133.40 o 8 10 0 59531.39 59571.41 735.11 o 10 10 0 11975.80 11824.92 253.05 o -10 12 0 1228.97 859.46 183.02 o -8 12 0 92.48 1.69 92.15 o -6 12 0 7300.62 6838.36 201.62 o -4 12 0 22912.52 22564.14 381.08 o -2 12 0 5287.68 5196.07 190.13 o 0 12 0 21722.01 21363.82 429.94 o 2 12 0 1923.39 1936.54 144.87 o 4 12 0 1156.43 1022.91 99.48 o 6 12 0 4510.45 4202.65 169.84 o 8 12 0 12735.86 12667.72 586.04 o 10 12 0 18391.05 17845.09 298.47 o 12 12 0 1307.56 1044.94 130.15 o -12 14 0 769.15 647.66 127.19 o -10 14 0 86.03 78.96 117.99 o -8 14 0 8080.20 8944.76 309.04 o -6 14 0 21019.30 21654.13 490.93 o -4 14 0 5002.74 4844.31 183.81 o -2 14 0 987.46 1027.92 132.35 o 0 14 0 71.62 67.08 85.60 o 2 14 0 12152.99 12754.98 349.85 o 4 14 0 18346.58 18328.88 358.07 o 6 14 0 13027.79 13067.67 303.11 o 8 14 0 84.56 96.34 96.67 o 10 14 0 816.65 714.89 122.77 o 12 14 0 9624.74 9006.61 455.05 o 14 14 0 2662.93 1777.18 235.91 o -12 16 0 5907.90 5844.76 242.11 o -10 16 0 4965.26 4286.12 261.92 o -8 16 0 925.66 995.02 165.90 o -6 16 0 2318.37 2938.15 228.43 o -4 16 0 328.26 155.23 126.22 o -2 16 0 517.91 476.33 106.35 o 0 16 0 413.32 251.09 131.48 o 2 16 0 4308.06 3939.60 258.84 o 4 16 0 19412.89 19391.92 1430.61 o 6 16 0 4335.54 4432.15 256.69 o 8 16 0 123.69 2.58 109.86 o 10 16 0 4167.71 4158.05 282.60 o 12 16 0 12562.12 12166.28 679.86 o -8 18 0 163.04 66.53 138.49 o -6 18 0 47.35 4.18 137.60 o -4 18 0 409.81 404.93 154.03 o -2 18 0 9904.50 10642.95 373.32 o 0 18 0 4581.19 4631.63 259.53 o 2 18 0 17.15 1.43 120.04 o 4 18 0 1706.59 1696.57 270.75 o 6 18 0 2381.34 2627.92 371.46 o 8 18 0 4587.32 4802.43 246.63 o -4 20 0 1189.49 1345.29 211.96 o -2 20 0 4598.99 4462.03 285.76 o 0 20 0 39.77 2.25 175.25 o 2 20 0 11.83 3.38 126.99 o 4 20 0 886.61 617.76 187.45 o 0 1 1 206271.70 204985.77 1379.48 o -1 2 1 125233.27 132139.50 1587.19 o 1 2 1 49059.88 53619.39 351.22 o -2 3 1 117890.91 123252.58 1565.36 o 0 3 1 144.48 96.36 27.44 o 2 3 1 57542.01 62499.43 495.87 o -3 4 1 72559.73 76206.36 1155.44 o -1 4 1 9928.98 11492.18 163.08 o 1 4 1 17001.08 18346.10 147.06 o 3 4 1 126946.38 139505.30 2025.86 o -4 5 1 13630.81 13869.25 205.96 o -2 5 1 367.20 561.58 49.13 o 0 5 1 7409.61 6810.70 127.12 o 2 5 1 40093.35 40540.62 344.98 o 4 5 1 58942.43 61391.31 879.29 o -5 6 1 114979.49 124070.02 1596.70 o -3 6 1 976.22 872.40 36.35 o -1 6 1 21414.82 21359.62 178.26 o 1 6 1 1143.92 1263.72 34.02 o 3 6 1 49756.44 52151.95 759.07 o 5 6 1 43856.38 44331.43 480.55 o -6 7 1 1316.55 1510.52 47.22 o -4 7 1 771.30 553.84 39.80 o -2 7 1 3100.06 3116.53 78.07 o 0 7 1 6683.93 6361.07 84.08 o 2 7 1 3757.04 3745.84 96.05 o 4 7 1 21757.57 21418.47 341.11 o 6 7 1 9660.85 9221.11 132.92 o -7 8 1 848.58 758.44 43.02 o -5 8 1 32138.16 33824.71 524.43 o -3 8 1 35375.59 38267.63 370.41 o -1 8 1 26317.65 26089.49 233.81 o 1 8 1 118.72 56.46 22.72 o 3 8 1 230.60 196.77 27.44 o 5 8 1 14852.95 15115.12 145.23 o 7 8 1 1287.38 1289.81 48.67 o -8 9 1 17695.72 17182.55 232.65 o -6 9 1 3064.60 3190.27 67.40 o -4 9 1 1655.95 1506.77 51.66 o -2 9 1 20527.96 20902.51 215.28 o 0 9 1 48259.76 51103.14 656.39 o 2 9 1 35082.16 37061.25 358.89 o 4 9 1 2211.54 2312.20 50.71 o 6 9 1 1622.90 1546.39 55.95 o 8 9 1 18869.89 18923.95 229.56 o -9 10 1 356.67 370.02 51.29 o -7 10 1 2088.50 1923.72 63.08 o -5 10 1 189.13 93.48 30.24 o -3 10 1 2042.69 2257.36 72.98 o -1 10 1 34129.27 33875.25 458.06 o 1 10 1 7572.89 7737.17 178.55 o 3 10 1 100.55 108.10 27.22 o 5 10 1 160.01 145.68 31.95 o 7 10 1 7254.77 7013.20 111.05 o 9 10 1 27283.63 27325.59 623.45 o -10 11 1 1424.51 1389.91 83.01 o -8 11 1 751.83 771.48 64.61 o -6 11 1 59.86 27.00 37.58 o -4 11 1 348.69 359.31 42.65 o -2 11 1 15541.99 15296.18 194.17 o 0 11 1 27295.29 27578.64 499.53 o 2 11 1 2753.28 2517.63 68.67 o 4 11 1 4947.71 4900.62 80.95 o 6 11 1 7791.35 7463.25 129.85 o 8 11 1 16330.83 16199.04 298.18 o 10 11 1 7493.17 7676.68 140.77 o -11 12 1 3802.38 3625.07 140.05 o -9 12 1 0.82 39.33 68.75 o -7 12 1 5761.16 5415.48 141.09 o -5 12 1 6354.39 6232.17 127.08 o -3 12 1 100.20 41.37 46.57 o -1 12 1 20925.13 20936.18 302.21 o 1 12 1 15.84 45.15 53.48 o 3 12 1 2048.44 2016.07 87.59 o 5 12 1 178.79 150.10 42.08 o 7 12 1 1815.93 1600.25 78.88 o 9 12 1 4559.84 4590.62 142.39 o 11 12 1 334.26 540.51 80.66 o -12 13 1 273.37 302.50 96.57 o -10 13 1 946.06 885.00 103.31 o -8 13 1 7739.31 7545.41 201.07 o -6 13 1 2047.30 2285.85 115.20 o -4 13 1 9765.04 9927.08 165.81 o -2 13 1 4989.38 5085.80 131.09 o 0 13 1 68.07 70.74 59.56 o 2 13 1 4037.30 4154.41 236.32 o 4 13 1 5020.09 5004.63 205.42 o 6 13 1 304.00 257.84 64.39 o 8 13 1 2423.65 2419.76 107.50 o 10 13 1 3883.55 3567.48 126.43 o 12 13 1 202.46 87.45 95.50 o -13 14 1 99.70 3.56 102.93 o -11 14 1 4794.00 4215.31 181.14 o -9 14 1 8.34 0.33 76.50 o -7 14 1 5803.30 6315.34 188.09 o -5 14 1 9881.57 10023.39 198.08 o -3 14 1 869.10 849.22 86.23 o -1 14 1 1789.58 1615.55 147.71 o 1 14 1 363.61 345.04 105.52 o 3 14 1 3650.66 3630.37 216.81 o 5 14 1 7883.91 7949.17 168.10 o 7 14 1 76.72 127.70 61.87 o 9 14 1 4510.51 4542.07 139.94 o 11 14 1 248.86 219.64 109.80 o 13 14 1 5383.77 4989.48 243.79 o -12 15 1 53.96 0.05 99.54 o -10 15 1 0.67 0.10 75.90 o -8 15 1 1700.38 1891.64 135.30 o -6 15 1 3968.92 4241.12 203.98 o -4 15 1 4354.66 4252.80 156.40 o -2 15 1 2470.78 2440.60 114.41 o 0 15 1 1313.13 1296.38 109.08 o 2 15 1 7494.25 7355.03 429.11 o 4 15 1 15116.10 16321.77 778.61 o 6 15 1 5109.81 5046.89 146.84 o 8 15 1 4886.65 4684.42 145.63 o 10 15 1 7351.65 6981.49 178.25 o 12 15 1 6490.39 6617.20 232.84 o -11 16 1 4201.65 3870.33 163.82 o -9 16 1 142.16 162.87 97.72 o -7 16 1 637.79 834.81 114.36 o -5 16 1 4147.97 3658.17 159.94 o -3 16 1 1162.38 1081.91 100.26 o -1 16 1 3949.82 3793.29 149.64 o 1 16 1 24.80 0.25 72.86 o 3 16 1 8753.89 8641.78 484.00 o 5 16 1 3052.77 3201.95 206.77 o 7 16 1 108.29 68.65 73.49 o 9 16 1 439.63 461.84 95.96 o 11 16 1 1984.99 2154.44 168.58 o -10 17 1 2094.18 2248.65 145.23 o -8 17 1 74.88 23.55 93.80 o -6 17 1 215.15 139.25 97.46 o -4 17 1 838.58 699.22 107.00 o -2 17 1 954.96 1081.70 102.39 o 0 17 1 332.68 193.89 90.08 o 2 17 1 317.27 321.71 97.94 o 4 17 1 336.37 384.56 100.03 o 6 17 1 430.16 230.82 99.08 o 8 17 1 636.41 504.81 93.97 o 10 17 1 1170.75 919.32 122.05 o -9 18 1 919.46 945.38 132.09 o -7 18 1 1148.62 1130.84 137.92 o -5 18 1 353.93 114.09 95.96 o -3 18 1 2307.86 2375.08 178.65 o -1 18 1 3844.31 3866.87 169.79 o 1 18 1 594.34 443.49 104.48 o 3 18 1 5765.99 5969.82 337.11 o 5 18 1 371.51 289.32 104.62 o 7 18 1 2642.53 2829.49 173.59 o 9 18 1 277.24 192.04 92.64 o -6 19 1 751.95 725.96 132.95 o -4 19 1 2792.54 2670.71 169.99 o -2 19 1 2144.22 2200.80 223.88 o 0 19 1 1345.39 1859.50 183.60 o 2 19 1 279.31 359.40 111.01 o 4 19 1 712.86 639.83 117.40 o 6 19 1 4150.31 4220.03 198.05 o -3 20 1 1124.81 1039.49 146.92 o -1 20 1 1966.26 2089.87 166.84 o 1 20 1 31.00 24.77 104.13 o 3 20 1 126.67 50.75 104.16 o 1 1 2 74002.92 77265.02 1366.57 o 0 2 2 59225.99 65058.76 414.92 o 2 2 2 52405.27 56126.46 551.24 o -1 3 2 41670.68 43134.59 668.16 o 1 3 2 993.09 1045.26 71.53 o 3 3 2 4061.99 4334.54 66.50 o -2 4 2 9604.40 9807.91 151.60 o 0 4 2 7765.99 7869.23 87.87 o 2 4 2 12331.50 12693.38 96.95 o 4 4 2 66737.92 71651.65 750.17 o -3 5 2 60846.34 61633.30 696.35 o -1 5 2 1036.17 1129.52 43.35 o 1 5 2 45.71 63.45 13.12 o 3 5 2 77326.45 78538.93 500.31 o 5 5 2 111272.48 112761.80 1119.45 o -4 6 2 11622.38 11569.39 172.38 o -2 6 2 16887.35 15773.81 142.18 o 0 6 2 8541.14 7678.69 87.14 o 2 6 2 2452.56 2365.33 34.74 o 4 6 2 5070.51 5566.47 61.52 o 6 6 2 30696.23 33781.71 426.85 o -5 7 2 87.44 222.76 26.99 o -3 7 2 6084.26 6377.13 99.92 o -1 7 2 812.21 661.17 46.24 o 1 7 2 4312.60 4590.96 69.15 o 3 7 2 24141.59 24341.77 193.95 o 5 7 2 84478.68 90906.59 1179.36 o 7 7 2 128.39 125.23 27.62 o -6 8 2 8288.11 8039.85 144.45 o -4 8 2 10210.55 10042.07 149.84 o -2 8 2 12304.34 12930.86 130.22 o 0 8 2 510.83 661.72 54.32 o 2 8 2 9391.70 9698.07 138.56 o 4 8 2 6392.13 6647.81 105.17 o 6 8 2 10026.70 10167.72 170.42 o 8 8 2 8666.71 8904.41 117.15 o -7 9 2 666.55 787.97 50.78 o -5 9 2 12091.26 11500.97 126.29 o -3 9 2 10965.51 9495.88 118.13 o -1 9 2 51054.11 52261.84 610.70 o 1 9 2 18047.91 18122.53 211.36 o 3 9 2 12892.83 13795.97 276.97 o 5 9 2 15.45 88.77 28.46 o 7 9 2 6960.38 6971.22 105.65 o 9 9 2 23585.55 24474.19 290.41 o -8 10 2 12360.06 11571.30 235.88 o -6 10 2 16720.57 15753.58 176.52 o -4 10 2 1235.44 1047.20 45.48 o -2 10 2 98.14 272.12 50.27 o 0 10 2 9832.39 10758.74 180.16 o 2 10 2 16129.59 16322.10 194.21 o 4 10 2 27369.28 27096.86 378.11 o 6 10 2 6020.44 6289.98 106.57 o 8 10 2 794.83 730.60 52.23 o 10 10 2 1078.33 1152.02 64.13 o -9 11 2 55.38 23.78 46.15 o -7 11 2 4328.00 4078.70 114.89 o -5 11 2 1869.66 1730.49 76.65 o -3 11 2 3448.93 3395.40 112.91 o -1 11 2 42985.98 44609.71 717.11 o 1 11 2 20267.97 20501.59 298.41 o 3 11 2 1570.82 1499.44 54.76 o 5 11 2 1597.25 1576.93 68.71 o 7 11 2 13568.37 13008.03 171.54 o 9 11 2 16672.70 17164.34 193.36 o 11 11 2 6979.54 6847.62 149.79 o -10 12 2 1212.39 1414.14 100.51 o -8 12 2 18.43 9.81 57.78 o -6 12 2 3616.86 3653.50 105.22 o -4 12 2 1079.60 1041.45 63.23 o -2 12 2 10663.32 10737.30 217.32 o 0 12 2 412.51 433.67 70.94 o 2 12 2 4582.32 4372.42 117.59 o 4 12 2 978.71 1127.16 58.26 o 6 12 2 1706.01 1636.69 73.80 o 8 12 2 384.90 368.23 63.03 o 10 12 2 72.56 48.40 65.88 o 12 12 2 4713.05 5000.77 181.36 o -11 13 2 2121.98 2315.96 128.90 o -9 13 2 135.99 79.39 70.38 o -7 13 2 13344.90 12930.83 225.92 o -5 13 2 3718.91 3532.60 124.16 o -3 13 2 114.58 201.81 57.79 o -1 13 2 27.61 11.16 59.54 o 1 13 2 24.42 0.65 56.47 o 3 13 2 11158.15 10998.02 472.12 o 5 13 2 4312.19 4214.42 109.44 o 7 13 2 470.57 364.99 66.93 o 9 13 2 3731.60 3853.96 126.61 o 11 13 2 532.52 259.78 106.63 o 13 13 2 879.77 592.89 138.78 o -12 14 2 8102.67 8007.51 232.77 o -10 14 2 4595.85 4676.75 155.84 o -8 14 2 2359.26 2108.48 133.48 o -6 14 2 5.78 50.52 65.62 o -4 14 2 651.09 682.62 82.83 o -2 14 2 18303.47 18541.56 337.91 o 0 14 2 15045.39 15401.33 530.51 o 2 14 2 217.07 254.75 75.16 o 4 14 2 2601.50 2640.06 126.84 o 6 14 2 2701.35 2813.05 112.60 o 8 14 2 5177.15 5279.95 144.07 o 10 14 2 4410.51 4129.41 157.06 o 12 14 2 70.04 73.95 99.18 o 14 14 2 101.08 94.98 109.52 o -13 15 2 15.35 0.40 118.08 o -11 15 2 1160.32 1025.38 112.95 o -9 15 2 1044.26 715.12 98.16 o -7 15 2 11226.20 10928.13 315.71 o 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108.64 o 7 17 2 177.75 131.58 80.72 o 9 17 2 666.33 629.56 96.08 o 11 17 2 370.28 314.72 125.84 o -8 18 2 3204.20 3319.33 160.13 o -6 18 2 5182.64 5323.66 204.78 o -4 18 2 495.82 232.02 102.36 o -2 18 2 236.39 167.79 85.30 o 0 18 2 2383.40 2347.99 175.42 o 2 18 2 4155.90 4063.71 188.64 o 4 18 2 5683.86 5835.94 515.18 o 6 18 2 29.66 36.48 93.73 o 8 18 2 76.70 61.27 87.09 o -7 19 2 29.35 27.98 109.38 o -5 19 2 751.85 774.07 131.47 o -3 19 2 2382.22 2449.48 165.79 o -1 19 2 2686.85 3122.97 176.04 o 1 19 2 783.94 852.95 140.11 o 3 19 2 36.78 100.57 99.63 o 5 19 2 1040.52 1124.05 139.92 o 7 19 2 5028.47 5212.06 216.62 o -2 20 2 394.86 271.79 114.84 o 0 20 2 12.80 37.50 100.22 o 2 20 2 3742.60 3757.43 215.46 o 0 1 3 133.76 171.46 22.73 o -1 2 3 9922.41 10654.18 230.94 o 1 2 3 1066.16 1344.82 21.38 o -2 3 3 34305.50 37033.18 721.12 o 0 3 3 44382.37 46499.72 327.10 o 2 3 3 30859.92 34184.45 310.94 o -3 4 3 60167.63 63898.00 941.74 o -1 4 3 29412.72 30313.45 551.26 o 1 4 3 7262.32 7209.46 96.26 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