#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215331.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_2215331_Fobs loop_ _publ_author_name 'Xia, Hai-Tao' 'Liu, Yu-Fen' 'Wang, Da-Qi' 'Yang, Shu-Ping' _publ_section_title ; Bis{N-[2-(2-hydroxy-3-methoxybenzylamino)ethyl]-N'-(2-hydroxy-3-methoxybenzyl)ethane-1,2-diamine}nickel(II) dinitrate 1.25-hydrate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2512 _journal_page_last m2513 _journal_volume 63 _journal_year 2007 _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 130.370 _cell_angle_gamma 90.000 _cell_length_a 43.7100 _cell_length_b 9.5091 _cell_length_c 28.4760 _exptl_crystal_F_000 4052.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file at2393Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070126b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 545.21 _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 4 0 0 128879.67 120060.51 1279.89 o 6 0 0 34050.28 30721.03 581.49 o 8 0 0 119939.36 128534.21 1409.26 o 10 0 0 1505.62 1577.08 241.34 o 12 0 0 1386.54 602.09 196.87 o 14 0 0 12437.98 13354.74 1198.51 o 16 0 0 925.60 -113.28 302.07 o 18 0 0 581.87 733.02 258.22 o 20 0 0 1544.17 2080.60 330.82 o 22 0 0 13642.69 15864.77 634.41 o 24 0 0 1384.41 1956.23 401.34 o 26 0 0 7200.61 9111.90 717.88 o 28 0 0 6089.81 6649.41 1016.88 o 30 0 0 1228.15 1865.79 759.08 o 32 0 0 3210.94 2969.90 829.39 o 34 0 0 1391.36 959.59 759.08 o 36 0 0 1534.48 493.46 628.87 o 38 0 0 231.78 454.40 746.06 o 1 1 0 83854.65 91705.42 981.09 o 3 1 0 23455.35 25585.61 428.93 o 5 1 0 1624.21 1076.57 169.41 o 7 1 0 1457.79 1136.34 199.16 o 9 1 0 11430.29 10242.52 316.29 o 11 1 0 13080.01 14290.99 381.88 o 13 1 0 8739.55 9298.71 316.16 o 15 1 0 253.15 568.81 136.40 o 17 1 0 5869.69 4902.68 253.57 o 19 1 0 29.02 -86.61 140.35 o 21 1 0 11423.78 9590.66 399.83 o 23 1 0 2074.43 1706.93 263.44 o 25 1 0 3205.14 2186.78 316.66 o 27 1 0 28.52 157.94 248.08 o 29 1 0 29.92 -133.36 293.16 o 31 1 0 475.43 1037.60 505.72 o 33 1 0 69.69 616.11 603.49 o 35 1 0 809.38 822.05 520.10 o 37 1 0 13.18 247.27 476.81 o 39 1 0 50.16 330.37 524.63 o 0 2 0 4979.35 3611.80 398.42 o 2 2 0 22059.94 19708.84 580.96 o 4 2 0 724.55 1662.54 296.51 o 6 2 0 2936.14 2768.91 178.54 o 8 2 0 80596.10 79947.19 3032.83 o 10 2 0 18479.91 21034.86 698.66 o 12 2 0 1647.06 1263.51 246.06 o 14 2 0 14410.17 14084.79 477.72 o 16 2 0 16399.96 16054.87 441.45 o 18 2 0 25.68 73.65 156.32 o 20 2 0 3404.85 3793.67 401.32 o 22 2 0 1031.88 1366.34 313.64 o 24 2 0 3369.14 4111.00 904.25 o 26 2 0 0.95 0.32 265.76 o 28 2 0 2259.78 2615.94 373.13 o 30 2 0 295.84 -157.29 320.73 o 32 2 0 1202.21 1426.27 425.33 o 34 2 0 76.90 796.85 532.06 o 36 2 0 96.06 614.28 519.64 o 38 2 0 6.94 99.53 520.82 o 1 3 0 131.26 341.98 216.15 o 3 3 0 46413.12 49566.44 1108.74 o 5 3 0 26182.75 25928.68 602.40 o 7 3 0 35317.62 41663.27 1228.12 o 9 3 0 877.74 1142.98 210.11 o 11 3 0 35431.97 35953.48 1938.51 o 13 3 0 7046.21 5772.63 438.42 o 15 3 0 8411.49 8800.08 688.41 o 17 3 0 30934.99 28025.77 1063.72 o 19 3 0 2152.07 2175.80 365.50 o 21 3 0 8295.00 6807.34 537.48 o 23 3 0 34.37 6.65 275.34 o 25 3 0 2259.09 2405.33 421.12 o 27 3 0 9.03 218.55 325.56 o 29 3 0 5017.52 5887.79 506.41 o 31 3 0 865.90 926.47 344.76 o 33 3 0 556.18 757.42 393.10 o 35 3 0 1176.15 973.82 557.64 o 37 3 0 4.06 -232.21 502.37 o 0 4 0 30.04 -135.41 356.75 o 2 4 0 1253.75 1027.11 295.21 o 4 4 0 13039.70 15327.68 743.85 o 6 4 0 15090.26 15448.06 635.96 o 8 4 0 1227.41 1269.99 217.79 o 10 4 0 7020.33 5730.67 326.23 o 12 4 0 471.75 551.73 246.15 o 14 4 0 26728.63 28518.42 941.93 o 16 4 0 1459.25 1811.64 338.70 o 18 4 0 13794.30 12458.14 1057.95 o 20 4 0 305.84 87.11 287.24 o 22 4 0 6366.67 7181.41 599.66 o 24 4 0 347.98 31.98 295.95 o 26 4 0 269.36 331.35 320.03 o 28 4 0 498.90 224.60 331.10 o 30 4 0 561.87 317.59 356.51 o 32 4 0 16.85 154.66 332.12 o 34 4 0 410.22 302.94 413.07 o 36 4 0 99.17 112.61 415.79 o 1 5 0 4561.16 3992.43 483.93 o 3 5 0 180.67 -264.62 257.68 o 5 5 0 4544.23 5820.13 444.32 o 7 5 0 337.40 362.77 222.43 o 9 5 0 3594.24 3751.62 366.30 o 11 5 0 10216.38 11574.24 497.64 o 13 5 0 783.66 334.70 259.84 o 15 5 0 126.43 -242.17 259.98 o 17 5 0 2996.09 3173.98 433.69 o 19 5 0 13.44 87.88 297.66 o 21 5 0 2244.76 1940.18 416.42 o 23 5 0 1490.00 877.24 357.39 o 25 5 0 570.79 165.10 329.27 o 27 5 0 53.19 293.98 353.65 o 29 5 0 115.60 -207.80 350.52 o 31 5 0 58.41 85.05 331.25 o 33 5 0 715.56 852.95 396.94 o 35 5 0 48.16 -31.41 360.20 o 0 6 0 423.19 240.87 440.08 o 2 6 0 2696.03 2755.31 462.58 o 4 6 0 5924.23 6485.16 635.19 o 6 6 0 3190.83 2682.42 370.36 o 8 6 0 5555.27 5279.16 466.64 o 10 6 0 6910.74 6999.76 518.08 o 12 6 0 2366.87 2059.91 465.67 o 14 6 0 19121.32 21091.34 949.66 o 16 6 0 5.83 267.24 330.71 o 18 6 0 7565.25 7362.18 645.69 o 20 6 0 7369.30 6738.26 632.05 o 22 6 0 2138.76 2149.51 427.26 o 24 6 0 910.69 1239.28 403.31 o 26 6 0 24.48 238.83 380.85 o 28 6 0 718.15 1156.57 546.79 o 30 6 0 101.56 40.29 406.72 o 32 6 0 612.89 383.99 378.59 o 1 7 0 2714.77 2326.16 497.98 o 3 7 0 1339.97 1589.92 445.27 o 5 7 0 2981.12 2505.58 409.89 o 7 7 0 5192.34 5034.01 505.21 o 9 7 0 1550.29 955.52 420.46 o 11 7 0 3018.58 3359.07 578.17 o 13 7 0 910.93 1020.46 468.49 o 15 7 0 10755.48 11411.26 943.03 o 17 7 0 921.64 708.64 458.72 o 19 7 0 535.31 445.05 350.53 o 21 7 0 1248.86 1220.94 415.72 o 23 7 0 365.73 413.90 390.98 o 25 7 0 351.78 374.54 378.60 o 27 7 0 166.51 115.08 481.02 o 29 7 0 548.54 815.85 434.86 o 31 7 0 3.80 89.71 389.64 o 0 8 0 519.83 180.98 536.43 o 2 8 0 1859.91 1181.38 451.74 o 4 8 0 199.52 187.01 370.97 o 6 8 0 3176.74 3041.06 458.19 o 8 8 0 484.18 70.58 412.65 o 10 8 0 786.46 542.83 447.40 o 12 8 0 151.60 109.42 430.70 o 14 8 0 251.86 549.47 429.89 o 16 8 0 383.28 584.72 463.47 o 18 8 0 355.66 216.68 400.40 o 20 8 0 2345.25 2643.39 621.30 o 22 8 0 204.92 -61.12 485.58 o 24 8 0 69.28 259.32 605.44 o 26 8 0 231.92 165.55 492.72 o 28 8 0 349.51 712.85 507.35 o 1 9 0 865.63 1024.77 489.77 o 3 9 0 3564.85 3673.44 662.51 o 5 9 0 1.88 -177.75 435.32 o 7 9 0 4276.08 4477.85 700.68 o 9 9 0 358.94 -25.60 430.80 o 11 9 0 2901.53 2723.80 641.28 o 13 9 0 821.29 630.80 462.29 o 15 9 0 1184.09 679.63 508.20 o 17 9 0 8.32 53.60 468.33 o 19 9 0 1.54 -48.17 735.64 o 21 9 0 457.97 1045.52 874.96 o 0 10 0 4510.65 5055.74 1093.69 o 2 10 0 601.68 192.70 601.53 o 4 10 0 123.19 -32.55 664.03 o 6 10 0 558.47 1050.73 761.68 o 8 10 0 110.14 194.00 701.79 o 10 10 0 1316.47 1553.31 850.22 o 12 10 0 460.94 -118.48 670.54 o 14 10 0 739.67 1065.05 760.38 o 16 10 0 27.76 -365.87 690.07 o 18 10 0 175.53 -75.52 712.20 o -39 1 1 284.86 939.91 566.32 o -37 1 1 757.23 630.45 542.88 o -35 1 1 2146.02 2741.26 618.72 o -33 1 1 3687.58 4045.63 653.02 o -31 1 1 124.15 277.47 434.59 o -29 1 1 4253.82 4463.48 498.04 o -27 1 1 185.87 40.61 254.94 o -25 1 1 10119.77 9304.38 505.19 o -23 1 1 649.41 406.74 157.84 o -21 1 1 103.39 69.94 144.49 o -19 1 1 70.40 49.25 125.08 o -17 1 1 4571.36 3850.42 234.77 o -15 1 1 708.40 257.64 120.60 o -13 1 1 3636.34 4158.33 186.94 o -11 1 1 45.24 159.85 95.54 o -9 1 1 119173.26 117268.87 1169.74 o -7 1 1 163839.84 162178.33 1462.26 o -5 1 1 5151.82 7926.51 266.67 o -3 1 1 37889.16 43885.80 1171.56 o -1 1 1 198360.33 195864.20 1610.69 o 1 1 1 18438.30 14867.25 336.23 o 3 1 1 192088.94 200972.23 3816.02 o 5 1 1 46527.16 47949.75 1083.39 o 7 1 1 12635.65 12574.30 417.47 o 9 1 1 289.96 61.22 157.13 o 11 1 1 51.48 1.04 165.85 o 13 1 1 12077.88 14693.15 574.31 o 15 1 1 4329.98 6002.63 294.92 o 17 1 1 1020.38 1007.03 163.27 o 19 1 1 115.54 101.39 152.27 o 21 1 1 8899.82 11528.67 488.22 o 23 1 1 6228.53 5411.02 624.14 o 25 1 1 4585.63 6150.24 1197.36 o 27 1 1 5340.78 4730.49 511.36 o 29 1 1 2534.09 2641.21 581.30 o 31 1 1 5213.78 5526.70 1150.98 o 33 1 1 160.43 278.41 628.87 o 35 1 1 58.81 -106.06 409.59 o 37 1 1 132.95 299.85 511.74 o -38 2 1 166.61 835.30 491.55 o -36 2 1 1878.18 2619.62 624.19 o -34 2 1 18.13 -195.85 386.91 o -32 2 1 3664.56 4247.13 525.96 o -30 2 1 4.15 -179.02 256.49 o -28 2 1 1107.95 973.09 303.31 o -26 2 1 1790.31 874.87 325.50 o -24 2 1 2612.29 1844.40 352.14 o -22 2 1 2065.24 2468.50 462.48 o -20 2 1 827.35 802.62 137.42 o -18 2 1 7398.23 8077.05 263.85 o -16 2 1 82.09 56.44 132.85 o -14 2 1 17405.30 18933.01 399.31 o -12 2 1 6930.08 6983.93 393.82 o -10 2 1 59234.25 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497.23 572.81 o