#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:29:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/34/2213464.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_2213464_Fobs loop_ _publ_author_name 'Dong, Jian-Fang' 'Li, Lian-Zhi' 'Xu, Tao' 'Cui, Hui' 'Wang, Da-Qi' _publ_section_title ; Tetrakis{\m~3~-1-[(2-oxidoethyl)iminomethyl]-2-naphtholato}tetracopper(II) ; _journal_coeditor_code LH2368 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1501 _journal_page_last m1502 _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 21.6276 _cell_length_b 21.6276 _cell_length_c 9.8581 _exptl_crystal_F_000 2256.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file lh2368Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070326c in I4(1)/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 487.15 _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 237310.50 247097.73 1418.97 o 2 2 0 36708.59 38754.34 301.15 o -2 4 0 7606.98 6909.51 491.21 o 0 4 0 20160.19 20841.18 203.61 o 2 4 0 83350.19 92350.50 1100.62 o 4 4 0 148774.69 156028.80 1854.76 o -4 6 0 102534.10 101938.97 716.02 o -2 6 0 121077.94 131473.50 997.31 o 0 6 0 14175.74 14835.70 233.03 o 2 6 0 1579.20 2178.87 171.58 o 4 6 0 41717.48 43675.70 447.38 o 6 6 0 228559.69 241159.56 3670.42 o -6 8 0 183143.86 190662.05 2314.40 o -4 8 0 57159.32 55582.21 540.24 o -2 8 0 9836.95 9251.53 216.20 o 0 8 0 1282.11 1408.20 126.91 o 2 8 0 137.87 125.59 105.72 o 4 8 0 3517.88 3269.83 208.28 o 6 8 0 19009.92 19253.21 361.01 o 8 8 0 42935.39 40034.27 527.28 o -8 10 0 9486.41 9667.14 314.14 o -6 10 0 39108.94 39822.11 708.50 o -4 10 0 70192.06 72343.53 618.52 o -2 10 0 10631.21 11507.22 257.93 o 0 10 0 10348.64 9958.93 249.61 o 2 10 0 24856.33 23838.74 342.73 o 4 10 0 5288.42 4876.14 215.66 o 6 10 0 3777.98 4303.38 257.51 o 8 10 0 501.89 546.15 183.28 o 10 10 0 61.85 94.74 174.37 o -10 12 0 6933.62 6745.47 337.05 o -8 12 0 272.84 163.58 279.57 o -6 12 0 580.52 616.52 152.95 o -4 12 0 13106.32 13429.86 303.71 o -2 12 0 16212.66 17934.73 334.95 o 0 12 0 45232.71 45188.56 490.31 o 2 12 0 64061.79 63352.50 705.30 o 4 12 0 37699.15 36888.85 459.30 o 6 12 0 15970.94 15040.72 393.20 o 8 12 0 2480.29 2517.16 258.71 o 10 12 0 1255.10 1211.72 237.75 o 12 12 0 7608.93 7446.11 502.58 o -12 14 0 24625.72 24078.71 763.63 o -10 14 0 17247.30 16173.14 1131.80 o -8 14 0 4361.22 4875.83 268.47 o -6 14 0 0.50 -211.74 207.92 o -4 14 0 38.97 -33.37 154.29 o -2 14 0 11772.35 11785.64 319.31 o 0 14 0 56796.67 57555.89 602.72 o 2 14 0 47011.51 45714.25 542.07 o 4 14 0 23069.96 22289.05 407.09 o 6 14 0 8483.08 7865.43 362.73 o 8 14 0 397.73 424.85 232.51 o 10 14 0 616.30 549.38 353.34 o 12 14 0 496.41 81.18 343.79 o 14 14 0 20230.23 18999.53 777.28 o -14 16 0 6519.40 6016.24 530.31 o -12 16 0 11787.56 11288.78 694.66 o -10 16 0 8509.97 8546.45 605.15 o -8 16 0 3552.61 3587.47 347.62 o -6 16 0 504.59 449.92 201.51 o -4 16 0 4687.17 4519.69 279.96 o -2 16 0 1198.15 1267.81 215.82 o 0 16 0 6491.52 6119.38 310.51 o 2 16 0 12920.61 12238.98 362.81 o 4 16 0 1333.82 1425.60 227.00 o 6 16 0 387.47 607.76 268.88 o 8 16 0 4094.74 4647.31 471.73 o 10 16 0 2375.15 2092.04 429.94 o 12 16 0 662.09 832.21 386.94 o 14 16 0 865.99 704.26 398.32 o 16 16 0 2.44 -272.39 590.78 o -16 18 0 2507.47 1830.98 926.65 o -14 18 0 126.71 -246.91 557.15 o -12 18 0 6366.67 5699.35 524.17 o -10 18 0 435.62 523.71 367.46 o -8 18 0 427.30 325.17 350.75 o -6 18 0 9179.50 8930.51 440.39 o -4 18 0 5665.52 6322.73 340.03 o -2 18 0 1714.64 2208.56 271.09 o 0 18 0 978.37 1015.49 244.54 o 2 18 0 69.32 7.87 214.42 o 4 18 0 8.57 -100.28 215.11 o 6 18 0 9295.67 8718.37 562.51 o 8 18 0 28150.23 25154.86 765.59 o 10 18 0 20198.26 18516.67 790.54 o 12 18 0 8537.19 7461.12 634.03 o 14 18 0 4139.63 3741.28 524.00 o 16 18 0 294.35 135.53 390.86 o 18 18 0 4059.48 3624.73 884.51 o -16 20 0 4953.20 5123.23 1010.05 o -14 20 0 1256.16 1014.36 760.18 o -12 20 0 1119.52 1185.67 465.66 o -10 20 0 1655.46 1665.28 554.04 o -8 20 0 289.73 159.12 349.75 o -6 20 0 2722.83 4315.67 492.66 o -4 20 0 15989.72 17373.99 682.20 o -2 20 0 10965.01 10725.66 765.49 o 0 20 0 2915.91 3185.96 306.68 o 2 20 0 4493.17 4867.29 335.20 o 4 20 0 4690.10 5058.58 392.62 o 6 20 0 1875.49 1542.97 420.44 o 8 20 0 9617.13 8587.27 592.85 o 10 20 0 10584.98 8954.99 605.07 o 12 20 0 4514.71 3866.53 550.71 o 14 20 0 143.79 -202.28 492.90 o 16 20 0 181.35 558.80 540.30 o -12 22 0 625.33 1446.06 585.16 o -10 22 0 3707.64 3966.17 744.03 o -8 22 0 200.75 511.49 392.32 o -6 22 0 3294.94 4479.08 527.36 o -4 22 0 10854.61 11371.54 624.46 o -2 22 0 4876.49 5751.09 499.14 o 0 22 0 324.21 580.72 390.37 o 2 22 0 3498.62 3811.13 691.57 o 4 22 0 7132.34 7487.02 608.24 o 6 22 0 2024.77 1546.66 440.54 o 8 22 0 4133.83 3763.16 645.28 o 10 22 0 2650.57 1646.85 470.92 o 12 22 0 0.93 -604.90 403.27 o -8 24 0 594.97 1160.37 774.06 o -6 24 0 540.53 1376.20 494.53 o -4 24 0 3872.13 4968.99 559.65 o -2 24 0 214.62 1019.21 382.15 o 0 24 0 2436.62 3448.41 642.28 o 2 24 0 2195.41 2797.88 587.53 o 4 24 0 362.25 -290.58 483.15 o 6 24 0 1591.86 563.82 900.18 o 8 24 0 1782.39 1090.81 494.16 o 0 1 1 22094.83 24958.72 166.68 o -1 2 1 191489.61 207120.33 2403.18 o 1 2 1 124456.66 138171.97 1253.73 o -2 3 1 4700.37 5076.91 170.40 o 0 3 1 315.20 601.71 50.74 o 2 3 1 9420.31 10680.65 232.75 o -3 4 1 67458.63 73900.07 1332.09 o -1 4 1 49606.41 52194.18 290.77 o 1 4 1 583.59 774.13 110.53 o 3 4 1 39208.74 41558.49 566.81 o -4 5 1 171420.16 181789.80 833.39 o -2 5 1 90931.90 95803.13 461.12 o 0 5 1 80.61 97.50 136.28 o 2 5 1 1193.90 1355.09 130.14 o 4 5 1 1263.87 1708.21 98.03 o -5 6 1 41061.25 41302.78 308.23 o -3 6 1 20852.91 22054.70 251.28 o -1 6 1 4923.03 5226.74 290.12 o 1 6 1 7619.71 7477.40 185.85 o 3 6 1 5443.72 5366.71 129.25 o 5 6 1 20919.63 22227.17 231.58 o -6 7 1 14471.58 14373.92 207.69 o -4 7 1 33065.75 34327.79 297.85 o -2 7 1 21900.81 21695.70 194.80 o 0 7 1 38752.01 40046.88 258.37 o 2 7 1 126.01 75.71 70.47 o 4 7 1 8909.50 8485.35 152.87 o 6 7 1 63962.42 67970.60 436.74 o -7 8 1 103288.52 110006.59 644.72 o -5 8 1 53838.66 52870.96 446.73 o -3 8 1 3696.56 3544.52 140.43 o -1 8 1 11342.47 11657.27 168.52 o 1 8 1 8055.42 7999.46 148.39 o 3 8 1 3359.71 3124.17 131.74 o 5 8 1 2545.58 2761.55 138.44 o 7 8 1 46550.71 49255.66 394.33 o -8 9 1 16760.75 17086.35 316.36 o -6 9 1 4737.23 4006.22 172.52 o -4 9 1 8931.51 8709.87 170.90 o -2 9 1 19377.48 20042.01 211.03 o 0 9 1 888.77 918.27 91.54 o 2 9 1 1917.02 2138.70 111.47 o 4 9 1 220.54 389.14 101.57 o 6 9 1 85.17 133.31 107.87 o 8 9 1 2183.65 2409.44 185.50 o -9 10 1 168.72 260.37 121.05 o -7 10 1 24357.66 23502.70 290.07 o -5 10 1 52051.25 52373.06 369.04 o -3 10 1 10089.72 9776.44 178.24 o -1 10 1 28079.57 28706.39 260.40 o 1 10 1 14126.21 13215.79 196.79 o 3 10 1 4227.81 3705.12 140.93 o 5 10 1 3288.87 3499.02 153.06 o 7 10 1 4975.77 4447.01 185.89 o 9 10 1 9469.45 9614.84 232.55 o -10 11 1 1212.54 1234.08 193.24 o -8 11 1 1917.76 2268.70 157.12 o -6 11 1 1497.41 1717.18 126.61 o -4 11 1 3918.10 4251.68 153.86 o -2 11 1 2001.92 2731.95 131.12 o 0 11 1 8432.20 9067.19 183.03 o 2 11 1 24896.28 24996.49 259.96 o 4 11 1 37362.54 37231.02 332.52 o 6 11 1 18474.62 18154.88 280.23 o 8 11 1 3519.26 3524.54 184.88 o 10 11 1 12257.85 12296.59 323.11 o -11 12 1 11267.09 11032.84 327.76 o -9 12 1 1620.45 1687.36 200.53 o -7 12 1 2017.61 2385.51 145.82 o -5 12 1 18100.46 17628.04 235.58 o -3 12 1 5385.14 5289.42 169.69 o -1 12 1 10693.41 10702.49 201.41 o 1 12 1 16239.40 16075.56 231.03 o 3 12 1 9230.76 9156.73 195.59 o 5 12 1 113.87 167.79 117.12 o 7 12 1 3471.47 3800.22 199.22 o 9 12 1 6379.85 6372.22 282.58 o 11 12 1 32.86 172.58 185.81 o -12 13 1 8217.76 7958.99 379.73 o -10 13 1 7907.37 7868.76 304.05 o -8 13 1 6901.60 6488.96 287.70 o -6 13 1 6432.66 6387.75 188.25 o -4 13 1 9942.02 9759.58 204.72 o -2 13 1 6664.10 6305.83 185.56 o 0 13 1 5209.68 5298.94 178.29 o 2 13 1 32836.64 33416.81 444.94 o 4 13 1 32498.23 31813.64 318.93 o 6 13 1 18795.23 18145.83 308.39 o 8 13 1 5166.82 5319.28 270.08 o 10 13 1 4910.05 4746.75 272.35 o 12 13 1 8970.14 8543.25 383.05 o -13 14 1 2931.97 2923.00 321.61 o -11 14 1 8808.43 8225.86 381.17 o -9 14 1 2519.84 2864.35 294.63 o -7 14 1 1915.50 2084.86 171.24 o -5 14 1 16140.65 16186.63 445.62 o -3 14 1 11300.63 11571.61 229.02 o -1 14 1 1343.06 1396.37 138.13 o 1 14 1 34588.87 34044.32 338.77 o 3 14 1 8417.35 7649.24 210.68 o 5 14 1 328.97 342.25 137.46 o 7 14 1 2235.19 2554.25 236.33 o 9 14 1 2423.38 2865.48 252.07 o 11 14 1 1958.83 1897.01 294.54 o 13 14 1 1638.46 2563.81 315.11 o -14 15 1 2699.48 3493.63 341.66 o -12 15 1 13035.62 12224.88 436.76 o -10 15 1 9475.26 8707.39 397.70 o -8 15 1 5576.22 5634.23 256.76 o -6 15 1 1726.61 1811.36 174.81 o -4 15 1 20.80 -88.25 121.35 o -2 15 1 1025.00 1176.50 145.79 o 0 15 1 3874.24 3931.19 182.94 o 2 15 1 11584.91 11245.17 243.17 o 4 15 1 4054.61 4200.01 191.26 o 6 15 1 2676.51 2912.21 245.14 o 8 15 1 879.24 1112.08 219.50 o 10 15 1 512.84 691.91 218.80 o 12 15 1 239.18 83.68 249.60 o 14 15 1 1.54 -66.86 251.71 o -15 16 1 165.81 351.97 275.19 o -13 16 1 2989.98 3267.76 340.02 o -11 16 1 4266.80 4991.70 357.37 o -9 16 1 1444.90 1438.45 243.58 o -7 16 1 822.04 673.34 187.51 o -5 16 1 3326.85 3702.90 210.05 o -3 16 1 362.63 321.74 140.86 o -1 16 1 370.27 263.91 137.78 o 1 16 1 15785.21 15582.71 277.32 o 3 16 1 12539.47 11934.32 258.24 o 5 16 1 1.05 -109.76 148.41 o 7 16 1 7209.57 6652.85 312.05 o 9 16 1 4096.69 4532.00 298.66 o 11 16 1 1319.72 1228.09 283.10 o 13 16 1 264.94 29.94 256.56 o 15 16 1 818.91 665.85 332.76 o -16 17 1 503.89 319.82 286.35 o -14 17 1 707.19 861.41 286.64 o -12 17 1 2263.41 2560.03 320.77 o -10 17 1 2010.88 2162.63 253.54 o -8 17 1 81.05 -75.21 207.91 o -6 17 1 68.13 -36.87 177.96 o -4 17 1 14.43 -145.97 154.71 o -2 17 1 1005.17 993.14 162.72 o 0 17 1 1617.04 1732.32 176.25 o 2 17 1 72.61 85.46 146.61 o 4 17 1 1213.42 1396.09 171.50 o 6 17 1 7381.56 7006.23 325.32 o 8 17 1 10345.98 9620.32 351.69 o 10 17 1 4089.86 4265.58 347.45 o 12 17 1 1811.25 1785.95 305.41 o 14 17 1 3397.82 3777.68 535.27 o 16 17 1 4959.96 4046.95 378.15 o -17 18 1 1744.49 1655.02 469.52 o -15 18 1 1143.20 680.07 297.00 o -13 18 1 1642.38 1426.11 310.31 o -11 18 1 3335.39 3682.10 346.81 o -9 18 1 2693.56 2979.37 279.47 o -7 18 1 120.59 150.97 216.56 o -5 18 1 2298.44 2468.76 230.08 o -3 18 1 3452.76 3963.01 253.59 o -1 18 1 11.56 -96.97 150.38 o 1 18 1 3590.28 4326.26 218.97 o 3 18 1 7758.32 7651.18 251.73 o 5 18 1 786.48 807.82 200.26 o 7 18 1 100.39 -40.89 211.95 o 9 18 1 1670.68 1575.14 298.02 o 11 18 1 1319.44 933.05 288.94 o 13 18 1 34.94 -309.44 261.21 o 15 18 1 285.35 241.13 283.95 o 17 18 1 216.54 341.98 429.39 o -16 19 1 1186.00 1125.65 401.46 o -14 19 1 174.60 431.12 317.24 o -12 19 1 115.44 457.77 279.82 o -10 19 1 30.47 223.82 288.29 o -8 19 1 3205.52 3671.28 340.31 o -6 19 1 5435.34 5899.89 321.61 o -4 19 1 5902.41 5885.85 280.69 o -2 19 1 6000.21 6507.11 288.05 o 0 19 1 5922.96 6055.20 241.36 o 2 19 1 5018.43 5549.46 236.05 o 4 19 1 5745.86 6167.29 263.19 o 6 19 1 2658.28 2889.78 278.03 o 8 19 1 876.69 448.88 276.22 o 10 19 1 4244.69 4067.00 361.03 o 12 19 1 5888.12 5609.51 389.77 o 14 19 1 2217.26 1724.12 363.17 o 16 19 1 2840.67 2346.19 607.34 o -15 20 1 865.15 1243.43 415.15 o -13 20 1 884.58 584.17 513.91 o -11 20 1 4318.54 4325.75 370.38 o -9 20 1 2056.85 2310.00 325.01 o -7 20 1 749.43 1042.44 278.28 o -5 20 1 3207.50 3961.62 303.81 o -3 20 1 2877.78 3451.84 256.05 o -1 20 1 141.16 98.01 187.86 o 1 20 1 1237.08 1322.24 187.05 o 3 20 1 6726.76 6460.70 272.25 o 5 20 1 1634.90 1518.95 275.65 o 7 20 1 6258.95 5862.05 383.09 o 9 20 1 5281.49 4943.29 381.48 o 11 20 1 783.75 762.05 306.75 o 13 20 1 17.71 -353.63 277.57 o 15 20 1 486.27 332.07 489.59 o -14 21 1 1793.24 2411.02 373.40 o -12 21 1 861.03 1256.32 482.66 o -10 21 1 672.74 1065.83 318.00 o -8 21 1 820.79 1195.97 302.44 o -6 21 1 2876.83 3834.13 375.19 o -4 21 1 1561.16 2011.29 270.92 o -2 21 1 2762.04 3462.76 267.43 o 0 21 1 1614.35 2125.67 237.31 o 2 21 1 254.69 151.06 231.90 o 4 21 1 46.67 -343.59 229.06 o 6 21 1 4341.12 4806.95 378.50 o 8 21 1 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3514.62 5041.41 379.01 o -1 24 1 1844.72 2704.34 360.23 o 1 24 1 70.08 454.15 573.88 o 3 24 1 1722.31 1363.45 416.19 o 5 24 1 1349.95 708.57 481.37 o 7 24 1 129.33 -411.98 323.84 o 9 24 1 1166.09 762.95 401.68 o -4 25 1 464.49 1790.31 309.13 o -2 25 1 2008.50 2991.72 372.24 o 0 25 1 1834.64 2870.53 455.07 o 2 25 1 997.13 1378.42 1057.20 o 4 25 1 318.64 -517.15 430.13 o 1 1 2 3963.48 4055.02 138.71 o 0 2 2 9890.85 9753.36 185.70 o 2 2 2 1700.28 1880.13 114.94 o -1 3 2 11406.56 11786.28 305.50 o 1 3 2 3075.53 3194.98 232.04 o 3 3 2 2746.86 2984.20 183.15 o -2 4 2 6426.47 7232.35 266.50 o 0 4 2 11150.58 10644.65 313.78 o 2 4 2 24825.64 25998.89 243.95 o 4 4 2 25681.77 26912.06 439.65 o -3 5 2 23728.44 25587.89 538.10 o -1 5 2 9478.34 9975.33 229.86 o 1 5 2 3671.06 3613.16 162.42 o 3 5 2 7.51 -6.95 58.36 o 5 5 2 11.59 5.70 96.24 o -4 6 2 48587.96 51380.01 420.16 o -2 6 2 92475.96 94988.43 1056.85 o 0 6 2 38048.13 37571.59 332.13 o 2 6 2 58005.43 58389.85 641.68 o 4 6 2 45266.80 46277.22 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