#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221653.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_2221653_Fobs loop_ _publ_author_name 'Wang, Quanchang' 'Li, Dacheng' 'Wang, Daqi' _publ_section_title ; catena-Poly[[[pyridinecopper(II)]-(\m-2-oxidonaphthalene-1-carbaldehyde picolinoylhydrazonato)-[pyridinecopper(II)]-\m-sulfato] diethyl ether hemisolvate] ; _journal_coeditor_code EZ2166 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m520 _journal_volume 65 _journal_year 2009 _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 108.404 _cell_angle_gamma 90.000 _cell_length_a 26.4843 _cell_length_b 14.0374 _cell_length_c 16.8083 _exptl_crystal_F_000 2888.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file ez2166Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080908h in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 678.09 _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 254424.97 258077.91 4282.83 o 4 0 0 118585.07 115161.34 1975.47 o 6 0 0 459804.50 454674.41 7444.36 o 8 0 0 62050.89 63860.80 1332.25 o 10 0 0 10626.24 10711.66 423.35 o 12 0 0 26293.68 27407.19 541.44 o 14 0 0 1222.50 882.50 143.16 o 16 0 0 7127.62 6661.66 433.78 o 18 0 0 32063.43 30907.03 947.32 o 20 0 0 15310.13 16528.50 734.48 o 22 0 0 11098.38 11091.95 649.55 o 24 0 0 6470.11 8131.85 662.27 o 26 0 0 108.38 156.77 614.14 o 28 0 0 593.50 -30.71 622.76 o 1 1 0 114094.49 123535.72 2062.49 o 3 1 0 82564.09 90841.66 1099.76 o 5 1 0 37319.47 40629.88 573.93 o 7 1 0 53667.45 51935.72 992.57 o 9 1 0 25431.86 24728.30 456.29 o 11 1 0 5365.63 5102.81 190.39 o 13 1 0 7845.03 7500.27 251.02 o 15 1 0 1413.07 1066.34 151.21 o 17 1 0 8684.14 8437.82 352.23 o 19 1 0 2133.92 2362.84 279.18 o 21 1 0 3786.78 3046.04 378.08 o 23 1 0 931.53 681.51 300.68 o 25 1 0 139.06 506.71 386.06 o 27 1 0 128.81 67.74 440.64 o 29 1 0 1220.08 1605.18 547.77 o 0 2 0 4864.58 5334.58 430.12 o 2 2 0 33001.75 33977.29 395.35 o 4 2 0 105471.95 107693.45 1107.40 o 6 2 0 9690.66 9296.02 166.47 o 8 2 0 39523.46 37548.32 516.46 o 10 2 0 166249.31 162677.86 2346.96 o 12 2 0 9658.78 9473.11 296.05 o 14 2 0 21307.67 20208.43 404.26 o 16 2 0 22722.72 22388.81 454.31 o 18 2 0 1234.49 1101.29 225.31 o 20 2 0 1949.23 2057.40 279.82 o 22 2 0 462.63 -241.90 277.75 o 24 2 0 319.18 230.32 298.15 o 26 2 0 3634.70 4518.00 475.60 o 28 2 0 9257.79 12920.09 834.57 o 1 3 0 77133.10 82664.99 908.69 o 3 3 0 1641.91 2128.12 194.06 o 5 3 0 346.70 287.16 61.96 o 7 3 0 39047.29 36399.18 438.77 o 9 3 0 23809.75 23093.89 384.25 o 11 3 0 15514.05 13360.62 299.63 o 13 3 0 32877.32 31402.02 525.18 o 15 3 0 967.28 1016.88 160.72 o 17 3 0 5255.47 5579.27 276.06 o 19 3 0 67.73 -170.49 191.51 o 21 3 0 1307.10 774.07 306.76 o 23 3 0 92.84 -118.15 267.67 o 25 3 0 6278.12 7882.37 575.20 o 27 3 0 544.49 463.08 339.93 o 29 3 0 2358.29 3125.42 573.14 o 0 4 0 112253.16 133784.53 2886.29 o 2 4 0 23496.05 23750.65 341.17 o 4 4 0 20037.80 19474.26 303.71 o 6 4 0 44593.08 42929.21 505.04 o 8 4 0 229.21 172.20 76.81 o 10 4 0 183.33 129.02 79.57 o 12 4 0 919.73 746.63 130.17 o 14 4 0 14899.78 13130.43 359.24 o 16 4 0 576.77 399.53 148.68 o 18 4 0 27407.44 28836.75 958.83 o 20 4 0 6974.94 7937.31 528.47 o 22 4 0 3500.15 4365.28 444.86 o 24 4 0 11415.79 13416.94 668.19 o 26 4 0 790.85 690.27 363.17 o 28 4 0 253.53 -434.65 321.04 o 1 5 0 13553.74 13835.77 219.48 o 3 5 0 62278.01 62179.27 756.39 o 5 5 0 2889.35 2919.36 159.30 o 7 5 0 4644.20 4559.00 155.70 o 9 5 0 2864.11 3005.66 144.02 o 11 5 0 15166.49 15086.59 324.45 o 13 5 0 2087.14 2117.30 176.68 o 15 5 0 16377.46 15563.01 379.09 o 17 5 0 18538.63 17038.66 503.53 o 19 5 0 132.49 -105.23 209.80 o 21 5 0 7685.18 8642.07 559.12 o 23 5 0 5152.33 5855.49 502.18 o 25 5 0 1.42 -165.24 312.36 o 27 5 0 212.27 104.59 338.17 o 0 6 0 28592.31 31786.18 600.70 o 2 6 0 93.71 307.20 100.30 o 4 6 0 28796.74 29289.39 446.95 o 6 6 0 37977.72 40195.16 570.83 o 8 6 0 4032.46 3506.31 266.42 o 10 6 0 11318.60 9617.96 263.69 o 12 6 0 514.00 288.06 103.48 o 14 6 0 10194.35 9827.66 374.61 o 16 6 0 398.53 293.88 198.76 o 18 6 0 4901.70 5479.91 368.94 o 20 6 0 813.59 341.65 283.44 o 22 6 0 2001.10 2055.16 373.05 o 24 6 0 710.23 523.71 352.30 o 26 6 0 744.80 701.82 365.56 o 1 7 0 4375.69 4160.05 151.90 o 3 7 0 88.32 -136.10 91.31 o 5 7 0 4547.66 4176.67 193.23 o 7 7 0 19427.00 18621.12 365.25 o 9 7 0 32.80 -37.69 104.14 o 11 7 0 12268.03 10808.91 257.90 o 13 7 0 17920.55 17118.66 472.16 o 15 7 0 442.06 195.51 190.18 o 17 7 0 7109.21 8000.19 413.55 o 19 7 0 491.00 416.04 228.32 o 21 7 0 52.51 -24.68 315.52 o 23 7 0 56.57 -222.20 300.16 o 25 7 0 5217.05 6352.94 568.29 o 27 7 0 970.34 1064.33 798.65 o 0 8 0 47479.18 54917.82 1805.55 o 2 8 0 8869.47 9933.99 269.63 o 4 8 0 77.45 -22.90 107.51 o 6 8 0 5397.06 5351.86 227.37 o 8 8 0 2434.10 2588.84 207.87 o 10 8 0 10146.65 9201.42 613.27 o 12 8 0 720.24 463.82 249.08 o 14 8 0 15748.65 16136.14 581.08 o 16 8 0 2864.12 2770.26 317.38 o 18 8 0 13062.43 13874.24 600.76 o 20 8 0 5301.63 5512.20 479.28 o 22 8 0 33.27 -39.84 395.39 o 24 8 0 4560.01 5239.68 650.30 o 26 8 0 14.88 -92.28 456.19 o 1 9 0 31217.46 35803.88 577.67 o 3 9 0 41524.70 44309.95 672.79 o 5 9 0 17532.11 18153.89 394.26 o 7 9 0 35.56 -85.13 129.48 o 9 9 0 16.87 -262.58 175.05 o 11 9 0 1264.22 1414.11 235.11 o 13 9 0 630.30 884.02 283.99 o 15 9 0 17458.94 18001.74 862.54 o 17 9 0 18219.15 17302.30 671.84 o 19 9 0 2.12 138.35 284.24 o 21 9 0 8268.06 9736.85 632.25 o 23 9 0 7955.69 9347.78 794.08 o 25 9 0 11.11 142.85 462.17 o 0 10 0 11595.22 13315.90 576.24 o 2 10 0 933.58 1114.56 234.97 o 4 10 0 1622.18 1455.35 215.15 o 6 10 0 3156.59 3940.87 286.59 o 8 10 0 471.43 437.49 211.54 o 10 10 0 448.87 455.37 215.73 o 12 10 0 6414.07 6156.24 477.45 o 14 10 0 11355.21 12315.34 571.77 o 16 10 0 68.03 31.86 274.80 o 18 10 0 12832.81 13885.60 1046.45 o 20 10 0 5601.14 7390.46 573.53 o 22 10 0 213.30 -34.70 829.90 o 1 11 0 232.38 103.67 184.03 o 3 11 0 8004.69 7885.12 400.22 o 5 11 0 25732.36 26465.30 749.98 o 7 11 0 14960.20 14119.22 552.04 o 9 11 0 46.85 -194.07 228.82 o 11 11 0 21456.81 19808.01 1971.98 o 13 11 0 11562.63 11659.83 720.89 o 15 11 0 1.41 152.15 366.26 o 17 11 0 3527.44 3187.31 544.93 o 19 11 0 20.92 -522.24 348.16 o 21 11 0 391.35 -18.77 315.91 o 0 12 0 606.69 458.41 309.10 o 2 12 0 3618.35 3331.44 407.53 o 4 12 0 6037.14 6649.47 516.02 o 6 12 0 392.81 451.88 281.38 o 8 12 0 12726.00 12922.19 562.06 o 10 12 0 8249.96 7918.94 729.16 o 12 12 0 511.64 354.04 392.56 o 14 12 0 6160.17 6121.33 679.91 o 16 12 0 1478.99 1006.63 459.30 o 18 12 0 454.95 -126.11 376.03 o 20 12 0 202.22 -344.78 393.70 o 1 13 0 355.31 -133.30 261.43 o 3 13 0 2855.78 3191.03 400.12 o 5 13 0 281.12 140.73 269.22 o 7 13 0 1152.89 926.81 301.41 o 9 13 0 199.88 -89.63 258.90 o 11 13 0 1483.00 1443.51 450.60 o 13 13 0 183.77 190.13 391.87 o 15 13 0 2768.96 2246.56 540.87 o 17 13 0 3685.05 4727.06 671.32 o 0 14 0 7992.66 10946.23 1131.85 o 2 14 0 3365.62 3953.82 491.24 o 4 14 0 947.27 1013.71 340.51 o 6 14 0 4633.12 5533.48 513.76 o 8 14 0 744.90 363.43 296.09 o 10 14 0 21.56 -441.31 455.49 o 12 14 0 4351.07 5368.18 673.86 o 14 14 0 3798.60 4339.85 1357.57 o 16 14 0 263.64 6.85 440.48 o 1 15 0 576.24 280.54 394.85 o 3 15 0 889.35 1109.71 433.99 o 5 15 0 111.60 -270.93 298.36 o 7 15 0 347.79 293.46 326.49 o 9 15 0 2429.08 1016.52 484.07 o 11 15 0 954.72 106.72 444.92 o 13 15 0 405.05 -119.60 710.57 o 0 16 0 14.97 -504.24 541.95 o 2 16 0 292.94 -393.13 378.87 o 4 16 0 978.59 1549.91 481.92 o 6 16 0 154.66 38.31 328.00 o -29 1 1 418.27 322.50 442.05 o -27 1 1 3369.51 5622.85 685.49 o -25 1 1 7182.44 8614.32 590.56 o -23 1 1 103.36 -152.28 217.73 o -21 1 1 11534.07 11613.26 452.41 o -19 1 1 2583.33 2593.00 270.68 o -17 1 1 2997.36 3088.69 314.65 o -15 1 1 17955.10 17180.44 537.93 o -13 1 1 4917.61 5350.36 322.77 o -11 1 1 905.19 807.29 129.76 o -9 1 1 3968.43 3531.09 143.96 o -7 1 1 27774.99 28130.11 397.37 o -5 1 1 28670.90 27325.24 359.37 o -3 1 1 39420.25 42327.18 485.87 o -1 1 1 14109.55 17199.63 339.60 o 1 1 1 147241.09 156201.11 2093.94 o 3 1 1 5457.39 6153.78 174.95 o 5 1 1 54441.42 55732.37 865.13 o 7 1 1 9589.62 9055.20 367.33 o 9 1 1 386.97 320.07 110.85 o 11 1 1 37116.87 36978.80 671.75 o 13 1 1 57423.44 57214.09 1131.60 o 15 1 1 7032.19 7156.31 316.26 o 17 1 1 4049.79 4692.42 311.93 o 19 1 1 4087.67 4706.59 345.84 o 21 1 1 3561.75 4112.78 343.67 o 23 1 1 147.36 154.75 316.46 o 25 1 1 1107.97 1328.27 478.07 o 27 1 1 257.39 72.81 394.44 o 29 1 1 1104.54 901.18 476.81 o -30 2 1 285.35 439.61 484.50 o -28 2 1 1816.96 2329.07 442.27 o -26 2 1 86.72 -56.02 288.09 o -24 2 1 2181.07 2352.93 380.30 o -22 2 1 13.58 -280.35 206.97 o -20 2 1 724.31 520.36 226.25 o -18 2 1 2520.67 2397.07 268.12 o -16 2 1 966.77 774.81 150.23 o -14 2 1 3534.92 2923.67 197.69 o -12 2 1 8306.42 8168.93 280.64 o -10 2 1 35.16 13.13 86.30 o -8 2 1 772.46 1036.06 104.07 o -6 2 1 1084.68 978.69 103.72 o -4 2 1 2698.09 3221.81 211.37 o -2 2 1 8016.84 7439.42 183.26 o 0 2 1 6829.21 8253.13 157.58 o 2 2 1 54156.26 55180.17 692.64 o 4 2 1 674.55 805.88 94.69 o 6 2 1 4304.08 3854.72 224.72 o 8 2 1 38365.42 39466.07 737.84 o 10 2 1 17856.99 18333.65 393.68 o 12 2 1 584.33 699.68 159.79 o 14 2 1 6533.79 6537.30 355.83 o 16 2 1 10443.07 9893.49 390.96 o 18 2 1 128.07 25.97 239.82 o 20 2 1 3132.47 3018.86 379.41 o 22 2 1 1172.04 1331.92 422.91 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