#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:30:06 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180786 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/17/2011732.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_2011732_Fobs loop_ _publ_author_name 'Choi, Ki-Young' 'Sung, Nack-Do' 'Yun, Ki-Seob' 'Park, Young-Soo' 'Kim, Jin-Gyu' 'Suh, Il-Hwan' _publ_section_title ; Bis[3,6-bis(6-methyl-2-pyridyl)pyridazine-\k^2^N^2^,N^3^]chlorocopper(II) perchlorate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 47 _journal_page_last 48 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.439 _cell_angle_beta 96.573 _cell_angle_gamma 104.249 _cell_length_a 7.3928 _cell_length_b 14.1176 _cell_length_c 15.7262 _exptl_crystal_F_000 742.00 _reflns_d_resolution_high 0.8263 _cod_data_source_file oa1109Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fnn in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.55 _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' 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 1 0 0 8976.89 8573.54 639.70 o 2 0 0 6604.59 6833.76 342.51 o 3 0 0 3133.69 3187.14 200.66 o 4 0 0 1771.15 1691.83 64.46 o 5 0 0 5.80 -7.21 13.58 o 6 0 0 0.98 -16.17 16.17 o 7 0 0 414.43 441.46 47.64 o 8 0 0 14.85 28.39 22.74 o -8 1 0 104.10 112.32 23.44 o -7 1 0 161.29 174.48 21.80 o -6 1 0 501.24 507.87 26.63 o -5 1 0 404.38 465.11 21.75 o -4 1 0 1133.72 1018.12 29.74 o -3 1 0 3563.92 3566.70 102.66 o -2 1 0 12849.78 13187.18 72.60 o -1 1 0 14825.72 16433.03 176.46 o 1 1 0 3094.28 3478.47 119.38 o 2 1 0 8131.79 8833.96 459.60 o 3 1 0 33.58 89.41 8.60 o 4 1 0 902.12 857.38 74.50 o 5 1 0 377.51 343.07 62.40 o 6 1 0 1.68 31.64 13.09 o 7 1 0 35.50 66.67 17.30 o 8 1 0 1.96 17.29 17.15 o -8 2 0 74.04 91.58 18.64 o -7 2 0 352.31 304.97 26.65 o -6 2 0 427.07 468.58 32.01 o -5 2 0 45.52 49.69 11.93 o -4 2 0 162.09 218.42 14.50 o -3 2 0 776.21 743.56 27.24 o -2 2 0 6251.80 6301.99 187.69 o -1 2 0 1797.69 1554.41 16.00 o 0 2 0 833.08 874.88 30.71 o 1 2 0 721.07 692.83 24.26 o 2 2 0 191.02 190.13 14.98 o 3 2 0 427.74 361.77 20.13 o 4 2 0 3112.97 3113.94 260.30 o 5 2 0 8.52 3.25 13.58 o 6 2 0 84.06 134.54 30.17 o 7 2 0 1.57 13.85 16.75 o 8 2 0 2.32 20.85 21.46 o -8 3 0 3.42 -3.34 20.56 o -7 3 0 3.58 12.22 18.29 o -6 3 0 428.62 411.84 28.92 o -5 3 0 69.70 49.66 21.87 o -4 3 0 251.67 267.92 15.27 o -3 3 0 11.88 22.37 20.67 o -2 3 0 1745.04 1592.37 21.41 o -1 3 0 2856.89 2843.33 61.75 o 0 3 0 254.00 255.74 9.32 o 1 3 0 593.19 486.18 41.67 o 2 3 0 259.21 331.41 12.81 o 3 3 0 87.59 74.77 10.92 o 4 3 0 16.31 58.90 12.18 o 5 3 0 5.19 3.12 12.80 o 6 3 0 138.50 129.61 20.60 o 7 3 0 43.82 49.39 17.30 o 8 3 0 10.38 17.49 21.60 o -8 4 0 0.14 -1.30 21.95 o -7 4 0 18.78 3.54 18.02 o -6 4 0 311.28 345.73 22.13 o -5 4 0 23.50 12.15 12.20 o -4 4 0 207.45 204.14 14.77 o -3 4 0 896.84 919.97 22.14 o -2 4 0 525.38 698.60 17.42 o -1 4 0 3595.16 3469.93 29.81 o 0 4 0 2293.72 1955.92 30.12 o 1 4 0 10.25 6.15 12.75 o 2 4 0 214.22 258.96 11.77 o 3 4 0 153.44 147.55 24.31 o 4 4 0 853.81 780.76 28.19 o 5 4 0 97.77 91.75 47.75 o 6 4 0 157.17 140.72 19.50 o 7 4 0 161.56 168.73 21.94 o -8 5 0 13.63 -22.40 22.40 o -7 5 0 95.79 110.08 20.44 o -6 5 0 425.31 467.52 25.13 o -5 5 0 75.01 62.97 14.12 o -4 5 0 673.00 717.22 53.99 o -3 5 0 1070.84 1051.78 41.40 o -2 5 0 349.89 342.01 14.00 o -1 5 0 32.03 14.22 7.52 o 0 5 0 3029.33 3035.67 31.39 o 1 5 0 1296.41 1143.38 21.40 o 2 5 0 1481.56 1308.68 28.35 o 3 5 0 1019.17 883.18 27.32 o 4 5 0 1627.34 1663.11 40.74 o 5 5 0 642.84 617.17 50.90 o 6 5 0 20.86 20.89 36.74 o 7 5 0 52.41 53.18 21.33 o -8 6 0 79.98 121.31 23.32 o -7 6 0 259.63 272.29 25.00 o -6 6 0 428.44 396.22 24.86 o -5 6 0 25.57 31.64 33.75 o -4 6 0 14.27 55.70 15.52 o -3 6 0 741.18 675.43 43.36 o -2 6 0 2024.76 2255.00 36.90 o -1 6 0 3368.11 3266.82 35.15 o 0 6 0 3462.37 3300.68 103.70 o 1 6 0 2465.82 2474.65 71.63 o 2 6 0 84.57 57.25 10.74 o 3 6 0 1178.54 1103.90 31.19 o 4 6 0 1148.59 1076.67 35.01 o 5 6 0 32.33 47.09 14.10 o 6 6 0 20.85 6.76 20.68 o 7 6 0 22.78 3.91 22.17 o -8 7 0 0.65 26.40 20.36 o -7 7 0 54.10 33.10 21.98 o -6 7 0 398.43 414.70 79.44 o -5 7 0 169.69 210.04 17.70 o -4 7 0 3.56 15.96 11.34 o -3 7 0 2924.96 2982.89 45.04 o -2 7 0 6528.07 6348.55 102.39 o -1 7 0 751.19 728.98 21.33 o 0 7 0 256.33 228.63 13.47 o 1 7 0 606.65 501.64 19.83 o 2 7 0 93.60 86.97 12.31 o 3 7 0 37.36 39.98 12.84 o 4 7 0 31.78 18.12 16.12 o 5 7 0 8.18 15.69 18.18 o 6 7 0 1.47 9.13 19.26 o -8 8 0 0.45 -5.15 22.94 o -7 8 0 197.95 249.96 26.36 o -6 8 0 432.23 488.80 27.36 o -5 8 0 1.45 -5.32 19.15 o -4 8 0 187.35 155.86 16.15 o -3 8 0 2403.37 2517.69 43.74 o -2 8 0 494.86 462.57 19.42 o -1 8 0 252.93 312.37 16.53 o 0 8 0 294.82 320.27 17.68 o 1 8 0 31.81 22.53 10.51 o 2 8 0 0.20 -7.21 11.78 o 3 8 0 32.53 27.12 18.99 o 4 8 0 28.56 29.97 27.24 o 5 8 0 23.75 17.29 32.29 o 6 8 0 5.06 29.15 19.23 o -8 9 0 0.11 2.00 22.93 o -7 9 0 1.58 11.62 21.06 o -6 9 0 60.05 30.92 17.92 o -5 9 0 40.74 26.95 15.99 o -4 9 0 14.37 40.10 12.28 o -3 9 0 48.75 40.79 15.41 o -2 9 0 331.92 377.62 19.05 o -1 9 0 0.88 0.32 9.79 o 0 9 0 571.42 548.73 32.39 o 1 9 0 69.06 81.27 31.96 o 2 9 0 0.41 -7.02 12.76 o 3 9 0 122.01 138.45 18.94 o 4 9 0 136.49 141.09 19.56 o 5 9 0 57.35 28.75 20.83 o 6 9 0 31.45 39.01 44.12 o -8 10 0 16.52 21.66 22.69 o -7 10 0 41.35 15.04 20.02 o -6 10 0 12.84 42.20 14.65 o -5 10 0 253.71 305.77 30.50 o -4 10 0 710.72 767.38 29.77 o -3 10 0 62.87 55.69 12.43 o -2 10 0 259.33 270.33 31.64 o -1 10 0 1610.39 1533.27 77.76 o 0 10 0 826.98 838.91 29.35 o 1 10 0 403.47 377.05 21.94 o 2 10 0 70.96 89.71 15.31 o 3 10 0 236.01 172.83 21.67 o 4 10 0 73.45 85.04 17.93 o 5 10 0 7.91 -3.80 21.33 o -8 11 0 0.38 -4.28 23.72 o -7 11 0 95.68 128.54 36.25 o -6 11 0 579.86 588.86 35.00 o -5 11 0 120.92 121.39 18.64 o -4 11 0 393.16 367.30 23.48 o -3 11 0 1383.60 1500.00 40.06 o -2 11 0 854.30 831.59 29.95 o -1 11 0 12.81 17.38 19.70 o 0 11 0 631.40 648.94 35.11 o 1 11 0 3.37 4.89 19.43 o 2 11 0 85.05 92.35 17.29 o 3 11 0 87.97 123.96 19.34 o 4 11 0 93.10 101.10 27.13 o 5 11 0 41.18 55.86 20.75 o -7 12 0 157.04 127.43 25.31 o -6 12 0 179.83 129.65 23.83 o -5 12 0 106.88 114.11 18.30 o -4 12 0 416.00 383.36 24.97 o -3 12 0 131.55 122.93 18.67 o -2 12 0 87.29 76.80 14.96 o -1 12 0 409.51 418.73 43.68 o 0 12 0 93.57 29.45 20.67 o 1 12 0 7.94 3.79 15.32 o 2 12 0 1100.49 1146.20 41.54 o 3 12 0 459.41 473.12 30.34 o 4 12 0 1.51 17.89 19.99 o -7 13 0 43.90 80.41 53.67 o -6 13 0 301.71 296.14 28.64 o -5 13 0 53.29 47.86 19.91 o -4 13 0 4.82 -12.99 18.11 o -3 13 0 150.90 148.23 19.82 o -2 13 0 1023.19 1049.05 37.18 o -1 13 0 27.82 35.74 17.04 o 0 13 0 196.41 223.45 19.93 o 1 13 0 334.40 363.73 26.36 o 2 13 0 190.18 212.86 22.97 o 3 13 0 22.17 29.84 19.23 o -6 14 0 76.01 52.57 22.33 o -5 14 0 0.56 -18.37 21.68 o -4 14 0 24.47 32.87 18.18 o -3 14 0 38.35 49.11 41.24 o -2 14 0 254.37 239.43 31.85 o -1 14 0 76.40 109.92 17.58 o 0 14 0 26.70 20.42 26.05 o 1 14 0 49.56 38.37 25.12 o 2 14 0 42.28 19.19 23.10 o 3 14 0 6.92 29.99 53.56 o -6 15 0 0.38 26.78 17.79 o -5 15 0 3.13 -25.19 25.19 o -4 15 0 205.93 207.93 26.09 o -3 15 0 2.15 -12.20 21.52 o -2 15 0 55.41 62.46 17.97 o -1 15 0 110.73 145.68 21.21 o 0 15 0 101.76 101.56 23.17 o 1 15 0 2.16 -9.31 23.93 o 2 15 0 0.73 -10.21 25.11 o -5 16 0 39.23 20.63 23.42 o -4 16 0 160.91 151.74 40.64 o -3 16 0 8.82 25.04 29.25 o -2 16 0 22.60 14.30 20.49 o -1 16 0 166.89 215.85 40.97 o 0 16 0 46.40 86.00 34.02 o -3 17 0 196.27 199.50 30.08 o -2 17 0 30.84 -17.25 27.02 o 2 -17 1 1.26 52.96 28.43 o 3 -17 1 15.67 4.34 35.27 o 0 -16 1 10.39 56.22 25.29 o 1 -16 1 9.19 -23.12 35.38 o 2 -16 1 45.56 71.41 31.47 o 3 -16 1 31.37 0.00 38.85 o 4 -16 1 4.46 73.69 27.13 o 5 -16 1 71.48 96.70 32.56 o -2 -15 1 0.17 0.00 24.42 o -1 -15 1 15.95 22.79 21.38 o 0 -15 1 29.11 32.45 29.63 o 1 -15 1 2.59 44.82 23.98 o 2 -15 1 169.58 138.26 33.10 o 3 -15 1 534.96 666.13 50.36 o 4 -15 1 5.14 3.80 24.74 o 5 -15 1 4.54 27.02 22.57 o 6 -15 1 140.54 154.87 34.40 o -3 -14 1 100.70 165.83 37.01 o -2 -14 1 71.17 27.57 30.71 o -1 -14 1 104.66 127.41 31.91 o 0 -14 1 233.96 265.13 32.88 o 1 -14 1 600.89 684.79 47.86 o 2 -14 1 738.53 648.66 49.60 o 3 -14 1 9.99 16.60 29.19 o 4 -14 1 207.36 282.06 34.40 o 5 -14 1 38.03 50.14 26.48 o 6 -14 1 46.51 72.60 31.47 o -3 -13 1 72.56 102.45 26.37 o -2 -13 1 71.38 62.84 28.98 o -1 -13 1 326.67 316.24 35.81 o 0 -13 1 366.87 384.40 34.84 o 1 -13 1 30.22 32.45 21.60 o 2 -13 1 212.90 263.07 32.23 o 3 -13 1 340.13 333.17 33.64 o 4 -13 1 135.35 141.95 28.11 o 5 -13 1 10.41 0.00 29.30 o 6 -13 1 6.34 -35.70 35.70 o 7 -13 1 136.87 132.51 34.51 o -4 -12 1 220.03 253.30 34.08 o -3 -12 1 3.52 -13.57 32.45 o -2 -12 1 45.93 9.12 28.43 o -1 -12 1 22.06 59.80 17.91 o 0 -12 1 0.52 8.03 19.10 o 1 -12 1 1309.87 1278.43 56.98 o 2 -12 1 34.88 15.63 24.64 o 3 -12 1 20.15 20.84 18.88 o 4 -12 1 141.07 126.21 26.81 o 5 -12 1 36.48 41.02 23.55 o 6 -12 1 36.32 14.22 35.70 o 7 -12 1 39.28 53.94 28.43 o -5 -11 1 0.22 4.02 32.56 o -4 -11 1 12.15 6.95 27.57 o -3 -11 1 6.91 -32.12 32.12 o -2 -11 1 217.49 199.14 29.63 o -1 -11 1 18.04 32.67 20.40 o 0 -11 1 513.34 543.71 35.60 o 1 -11 1 222.54 204.68 26.91 o 2 -11 1 136.67 170.38 22.79 o 3 -11 1 2.69 11.40 18.56 o 4 -11 1 57.85 46.88 22.79 o 5 -11 1 210.75 220.31 30.82 o 6 -11 1 147.34 121.11 33.32 o 7 -11 1 118.17 105.70 35.05 o -5 -10 1 4.20 -29.52 29.52 o -4 -10 1 1.49 -9.66 26.81 o -3 -10 1 0.29 33.86 19.21 o -2 -10 1 12.51 -14.98 23.66 o -1 -10 1 631.95 674.59 39.39 o 0 -10 1 118.16 110.26 21.60 o 1 -10 1 445.07 418.91 32.34 o 2 -10 1 69.46 45.69 18.02 o 3 -10 1 293.57 269.47 26.70 o 4 -10 1 407.90 463.73 35.05 o 5 -10 1 52.26 56.76 20.95 o 6 -10 1 331.26 334.26 36.25 o 7 -10 1 201.08 199.47 36.14 o 8 -10 1 85.80 62.73 35.49 o -6 -9 1 0.17 -27.67 34.73 o -5 -9 1 0.23 -30.93 30.93 o -4 -9 1 95.70 151.18 25.72 o -3 -9 1 106.89 71.30 24.64 o -2 -9 1 517.40 522.66 35.49 o -1 -9 1 2531.78 2435.74 65.01 o 0 -9 1 1254.86 1113.36 43.74 o 1 -9 1 102.72 104.51 19.21 o 2 -9 1 1075.53 917.15 38.74 o 3 -9 1 1654.79 1691.91 56.54 o 4 -9 1 371.95 308.21 28.00 o 5 -9 1 93.81 74.88 23.77 o 6 -9 1 1078.33 1191.17 57.84 o 7 -9 1 197.14 215.31 36.14 o 8 -9 1 2.31 -36.25 36.25 o -6 -8 1 11.27 19.43 26.48 o -5 -8 1 10.83 50.46 22.36 o -4 -8 1 295.32 304.63 32.01 o -3 -8 1 556.33 582.78 37.01 o -2 -8 1 341.85 335.02 26.37 o -1 -8 1 1291.72 1271.27 45.26 o 0 -8 1 2863.55 2865.18 62.62 o 1 -8 1 494.04 446.58 27.35 o 2 -8 1 1457.90 1428.19 44.28 o 3 -8 1 1704.55 1571.01 50.14 o 4 -8 1 546.10 515.71 32.99 o 5 -8 1 170.23 179.94 24.09 o 6 -8 1 151.95 121.44 29.74 o 7 -8 1 143.05 124.26 31.80 o 8 -8 1 10.77 3.91 33.75 o -6 -7 1 3.19 -32.01 32.01 o -5 -7 1 98.38 80.42 26.81 o -4 -7 1 686.08 776.17 44.39 o -3 -7 1 319.41 348.80 28.98 o -2 -7 1 109.45 119.49 18.23 o -1 -7 1 1701.02 1568.19 45.91 o 0 -7 1 5712.55 5514.50 79.01 o 1 -7 1 45.52 57.19 13.78 o 2 -7 1 445.56 545.34 28.33 o 3 -7 1 1915.83 2019.44 52.63 o 4 -7 1 183.70 223.13 22.14 o 5 -7 1 24.13 -16.39 22.14 o 6 -7 1 95.03 160.51 22.14 o 7 -7 1 204.62 224.21 30.28 o 8 -7 1 5.72 -33.21 33.21 o -7 -6 1 80.22 78.14 32.88 o -6 -6 1 303.39 353.14 35.49 o -5 -6 1 167.61 156.06 27.67 o -4 -6 1 228.79 195.35 30.17 o -3 -6 1 544.84 503.12 32.67 o -2 -6 1 280.65 228.01 21.60 o -1 -6 1 1017.74 1085.80 35.81 o 0 -6 1 109.39 100.93 14.11 o 1 -6 1 789.16 660.16 24.20 o 2 -6 1 553.41 568.46 23.88 o 3 -6 1 76.39 67.18 15.19 o 4 -6 1 2133.15 2332.32 60.12 o 5 -6 1 63.59 92.36 20.62 o 6 -6 1 8.53 46.45 18.99 o 7 -6 1 31.19 67.50 26.15 o 8 -6 1 6.82 -18.99 32.45 o -7 -5 1 66.24 10.96 38.64 o -6 -5 1 217.19 238.21 34.95 o -5 -5 1 15.31 -7.81 22.46 o -4 -5 1 2.26 50.90 15.30 o -3 -5 1 129.47 135.87 19.97 o -2 -5 1 537.92 580.94 27.78 o -1 -5 1 308.40 336.21 19.32 o 0 -5 1 217.62 241.14 15.52 o 1 -5 1 1891.03 1871.09 35.16 o 2 -5 1 702.73 533.29 20.73 o 3 -5 1 2381.46 2497.60 53.39 o 4 -5 1 965.86 976.51 38.53 o 5 -5 1 51.65 76.18 17.26 o 6 -5 1 1604.82 1576.55 63.60 o 7 -5 1 254.83 182.65 31.15 o 8 -5 1 0.50 -26.37 33.10 o -7 -4 1 1.85 -17.47 35.49 o -6 -4 1 47.19 37.22 22.57 o -5 -4 1 0.48 -9.66 19.97 o -4 -4 1 672.32 725.93 37.44 o -3 -4 1 249.87 268.82 22.46 o -2 -4 1 379.41 434.54 20.40 o -1 -4 1 2789.46 2621.65 40.48 o 0 -4 1 4051.90 3857.32 44.28 o 1 -4 1 3278.03 3049.13 39.72 o 2 -4 1 199.71 182.21 13.67 o 3 -4 1 590.33 619.46 24.09 o 4 -4 1 2655.45 2746.56 62.08 o 5 -4 1 117.94 85.30 20.08 o 6 -4 1 1281.75 1371.00 58.60 o 7 -4 1 532.85 480.12 43.52 o 8 -4 1 13.61 67.61 23.88 o -8 -3 1 11.52 7.92 39.39 o -7 -3 1 65.85 107.77 27.57 o -6 -3 1 6.69 -22.14 26.91 o -5 -3 1 241.63 306.48 27.46 o -4 -3 1 2412.67 2565.32 63.81 o -3 -3 1 132.80 147.05 17.47 o -2 -3 1 1732.61 1738.25 35.05 o -1 -3 1 15255.49 15951.16 112.76 o 0 -3 1 43.64 31.47 9.88 o 1 -3 1 5641.14 5390.24 52.31 o 2 -3 1 2668.05 2671.89 39.18 o 3 -3 1 1037.16 994.31 28.87 o 4 -3 1 647.43 786.37 34.73 o 5 -3 1 514.90 589.08 35.81 o 6 -3 1 996.89 1025.89 49.92 o 7 -3 1 284.43 261.11 32.34 o 8 -3 1 0.62 15.09 25.50 o -8 -2 1 1.15 -35.60 35.60 o -7 -2 1 96.36 110.80 34.19 o -6 -2 1 580.70 605.57 42.11 o -5 -2 1 95.77 89.21 23.55 o -4 -2 1 776.82 715.51 34.84 o -3 -2 1 4987.12 5245.46 73.47 o -2 -2 1 114.06 124.04 12.59 o -1 -2 1 7161.74 7894.89 70.76 o 0 -2 1 10413.22 10138.11 65.55 o 1 -2 1 9726.88 8972.11 68.91 o 2 -2 1 14307.43 15953.12 114.71 o 3 -2 1 4239.55 4667.13 61.10 o 4 -2 1 2183.13 1895.83 51.12 o 5 -2 1 197.87 135.55 19.64 o 6 -2 1 59.76 50.46 16.71 o 7 -2 1 148.00 241.79 32.88 o 8 -2 1 41.75 11.40 34.19 o -8 -1 1 9.41 -18.56 34.29 o -7 -1 1 16.25 -18.56 30.39 o -6 -1 1 60.83 63.05 19.53 o -5 -1 1 195.81 267.84 25.72 o -4 -1 1 465.20 558.69 29.84 o -3 -1 1 3730.48 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