#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215127.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_2215127_Fobs loop_ _publ_author_name 'Ma, Ji-Cheng' 'Yang, Jin' 'Ma, Jian-Fang' _publ_section_title ; Bis[\m-2,4-dibromo-6-(2-pyridylmethylaminomethyl)phenolato]bis[nitratocopper(II)] ; _journal_coeditor_code HB2500 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2284 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.810 _cell_angle_gamma 90.000 _cell_length_a 10.3846 _cell_length_b 11.2515 _cell_length_c 14.0737 _exptl_crystal_F_000 964.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file hb2500Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sad in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.35 _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+1/2, -z+1/2' '-x, -y, -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 1426.98 1444.81 27.94 o 4 0 0 18.25 19.29 19.84 o 6 0 0 2591.94 2584.47 188.05 o 8 0 0 105.41 68.71 36.28 o 10 0 0 1042.31 1079.40 128.39 o 12 0 0 340.75 305.49 50.28 o 2 1 0 34.36 62.02 6.83 o 3 1 0 10505.86 10352.50 170.40 o 4 1 0 2829.49 3036.94 62.51 o 5 1 0 611.05 606.74 17.39 o 6 1 0 90.01 95.94 16.17 o 7 1 0 9246.20 8866.94 197.46 o 8 1 0 3198.37 3094.64 94.74 o 9 1 0 766.29 677.46 78.13 o 10 1 0 113.85 99.06 25.49 o 11 1 0 94.66 53.03 23.32 o 12 1 0 17.96 -0.33 26.19 o 0 2 0 8818.20 9327.36 133.02 o 1 2 0 18183.12 17935.93 526.91 o 2 2 0 467.47 501.76 14.16 o 3 2 0 3094.23 2962.39 39.72 o 4 2 0 52.69 52.45 7.00 o 5 2 0 3007.53 3183.99 74.74 o 6 2 0 3346.61 3211.34 56.52 o 7 2 0 532.38 545.18 23.21 o 8 2 0 1718.77 1690.14 83.98 o 9 2 0 2386.17 2426.31 78.63 o 10 2 0 2.17 -5.90 28.26 o 11 2 0 796.53 752.38 43.15 o 12 2 0 17.57 31.82 25.87 o 1 3 0 12335.30 12100.91 163.78 o 2 3 0 100.00 118.63 11.53 o 3 3 0 227.13 198.39 14.23 o 4 3 0 38.39 34.11 6.73 o 5 3 0 5379.89 5499.88 93.93 o 6 3 0 1415.26 1348.73 45.35 o 7 3 0 200.81 200.27 16.44 o 8 3 0 1943.80 1791.13 42.78 o 9 3 0 4066.97 4091.49 107.71 o 10 3 0 351.07 360.44 32.82 o 11 3 0 5.92 26.43 25.67 o 12 3 0 17.20 11.65 26.95 o 0 4 0 15487.76 16019.63 310.92 o 1 4 0 869.33 996.80 23.87 o 2 4 0 25359.44 25556.75 546.99 o 3 4 0 2820.59 2580.62 71.86 o 4 4 0 2.58 30.93 22.27 o 5 4 0 3951.09 3933.88 71.73 o 6 4 0 3599.51 3582.54 53.66 o 7 4 0 740.81 756.92 27.10 o 8 4 0 4371.15 4481.30 95.82 o 9 4 0 2.33 -3.98 15.45 o 10 4 0 21.71 19.72 25.18 o 11 4 0 41.51 34.52 18.46 o 12 4 0 62.56 28.32 58.70 o 1 5 0 2373.51 2196.36 29.12 o 2 5 0 5615.38 5969.46 72.48 o 3 5 0 56.05 41.66 14.88 o 4 5 0 9217.90 9321.85 255.62 o 5 5 0 3904.79 3931.70 118.23 o 6 5 0 95.06 95.19 32.71 o 7 5 0 4.14 9.64 10.15 o 8 5 0 104.61 142.79 12.49 o 9 5 0 3095.28 2976.85 89.69 o 10 5 0 37.92 30.22 19.30 o 11 5 0 26.61 32.33 46.86 o 12 5 0 78.50 72.73 56.69 o 0 6 0 1807.10 2228.10 40.97 o 1 6 0 3243.79 3128.87 45.04 o 2 6 0 5825.06 5575.08 67.17 o 3 6 0 313.96 347.42 31.56 o 4 6 0 5297.95 5108.14 139.86 o 5 6 0 47.57 80.27 48.49 o 6 6 0 878.65 880.93 67.75 o 7 6 0 494.61 645.15 59.24 o 8 6 0 2829.43 2665.62 118.10 o 9 6 0 717.91 779.12 131.22 o 10 6 0 201.81 145.38 58.62 o 11 6 0 563.32 911.10 114.68 o 1 7 0 131.33 175.82 22.05 o 2 7 0 705.71 679.41 16.70 o 3 7 0 7155.57 7285.46 146.80 o 4 7 0 101.01 40.85 57.79 o 5 7 0 54.22 14.40 30.88 o 6 7 0 1208.18 1165.62 65.00 o 7 7 0 2026.49 2099.15 121.07 o 8 7 0 465.66 411.36 85.17 o 9 7 0 65.61 60.68 57.77 o 10 7 0 0.36 -41.19 54.40 o 11 7 0 30.53 35.14 181.11 o 0 8 0 12038.87 12170.40 307.49 o 1 8 0 2748.66 2884.77 48.99 o 2 8 0 222.77 220.72 11.20 o 3 8 0 1647.35 1628.47 36.51 o 4 8 0 29.69 62.84 28.75 o 5 8 0 4774.83 4730.25 217.52 o 6 8 0 9.46 15.92 71.71 o 7 8 0 1821.13 1870.73 197.97 o 8 8 0 150.85 136.48 48.59 o 9 8 0 6.12 17.30 59.95 o 10 8 0 395.43 473.33 118.35 o 1 9 0 1539.32 1639.28 38.11 o 2 9 0 7897.84 7944.88 138.31 o 3 9 0 344.34 326.44 30.32 o 4 9 0 1168.96 1081.63 74.63 o 5 9 0 49.23 40.24 35.84 o 6 9 0 535.80 555.77 56.78 o 7 9 0 480.60 564.56 63.99 o 8 9 0 4.14 4.40 90.41 o 9 9 0 5.21 -58.47 80.25 o 10 9 0 27.65 62.92 107.42 o 0 10 0 4049.92 4143.09 202.56 o 1 10 0 159.59 128.24 14.61 o 2 10 0 60.61 53.84 14.96 o 3 10 0 410.26 387.23 24.49 o 4 10 0 828.61 808.04 55.17 o 5 10 0 2889.25 2576.01 218.58 o 6 10 0 1717.70 1599.27 239.34 o 7 10 0 13.87 -0.28 72.27 o 8 10 0 66.25 94.95 96.93 o 9 10 0 58.13 139.44 77.87 o 1 11 0 1439.70 1401.91 70.24 o 2 11 0 223.22 236.13 20.56 o 3 11 0 633.68 627.93 56.85 o 4 11 0 389.61 522.05 41.60 o 5 11 0 54.70 45.97 44.94 o 6 11 0 449.19 459.60 65.48 o 7 11 0 73.96 67.36 47.58 o 8 11 0 12.93 -13.91 45.70 o 0 12 0 727.08 727.91 53.92 o 1 12 0 200.78 149.82 23.23 o 2 12 0 328.73 298.29 17.10 o 3 12 0 1918.96 1978.35 78.79 o 4 12 0 195.31 140.15 55.97 o 5 12 0 325.42 331.34 137.46 o 6 12 0 764.77 721.53 71.46 o 7 12 0 169.21 104.25 67.75 o 1 13 0 74.74 72.71 23.25 o 2 13 0 33.02 15.97 41.85 o 3 13 0 0.06 26.56 51.82 o 4 13 0 1463.63 1447.82 73.89 o 5 13 0 66.03 11.10 47.94 o 0 14 0 294.44 166.49 54.84 o 1 14 0 163.33 171.37 65.40 o 2 14 0 98.74 99.10 37.23 o 3 14 0 2025.22 2068.79 101.14 o -13 0 1 308.75 333.50 94.95 o -11 0 1 16.68 -11.74 41.38 o -9 0 1 907.51 855.20 176.15 o -7 0 1 3808.48 3635.04 234.11 o -5 0 1 762.71 757.15 27.46 o -3 0 1 15107.60 15050.03 435.01 o 3 0 1 36549.39 39124.20 1613.43 o 5 0 1 31663.79 31638.09 1219.06 o 7 0 1 3493.70 3351.55 120.31 o 9 0 1 288.12 271.81 42.91 o 11 0 1 343.45 246.13 72.71 o -13 1 1 61.88 31.77 37.24 o -12 1 1 70.61 51.19 31.29 o -11 1 1 192.72 123.02 26.47 o -10 1 1 377.01 393.71 188.90 o -9 1 1 485.74 473.62 29.94 o -8 1 1 1924.08 1909.60 64.45 o -7 1 1 427.20 398.29 34.92 o -6 1 1 5941.83 6080.47 116.27 o -5 1 1 6539.32 6292.77 104.11 o -4 1 1 7043.57 7226.54 112.03 o -3 1 1 10876.79 10725.86 175.46 o -2 1 1 15949.06 15704.03 281.09 o 1 1 1 3172.63 3271.35 34.99 o 2 1 1 18568.42 19433.11 395.27 o 3 1 1 94.99 120.12 9.82 o 4 1 1 16351.40 16105.14 328.23 o 5 1 1 8544.54 8344.04 161.08 o 6 1 1 28.17 59.86 14.48 o 7 1 1 240.53 247.88 19.41 o 8 1 1 2443.15 2517.00 77.23 o 9 1 1 6.95 39.88 24.20 o 10 1 1 232.03 252.01 67.60 o 11 1 1 239.38 155.71 33.19 o 12 1 1 746.80 641.21 83.58 o -13 2 1 2.06 -2.68 38.17 o -12 2 1 559.92 518.25 68.59 o -11 2 1 22.80 5.90 22.47 o -10 2 1 193.18 174.27 30.50 o -9 2 1 843.57 806.65 44.95 o -8 2 1 1630.14 1544.26 84.39 o -7 2 1 0.11 8.07 15.69 o -6 2 1 349.39 323.09 23.22 o -5 2 1 51.83 60.48 12.67 o -4 2 1 222.83 256.72 15.32 o -3 2 1 1734.38 1681.78 22.84 o -2 2 1 8975.91 8695.54 146.31 o -1 2 1 19321.18 19271.08 300.52 o 0 2 1 6989.60 7122.63 76.38 o 1 2 1 149.46 204.92 11.34 o 2 2 1 19633.20 20673.11 421.31 o 3 2 1 32.18 54.64 11.50 o 4 2 1 20087.85 20452.43 442.88 o 5 2 1 5709.34 5501.27 83.99 o 6 2 1 1789.23 1733.38 35.13 o 7 2 1 1280.92 1254.95 37.15 o 8 2 1 36.83 29.09 16.31 o 9 2 1 198.78 162.50 24.41 o 10 2 1 14.67 -6.05 20.21 o 11 2 1 301.30 302.23 30.71 o 12 2 1 259.25 200.90 30.87 o -12 3 1 103.89 54.63 27.44 o -11 3 1 80.55 92.31 45.96 o -10 3 1 37.76 29.15 23.27 o -9 3 1 315.65 360.46 56.66 o -8 3 1 2565.26 2630.76 212.03 o -7 3 1 554.97 556.10 19.43 o -6 3 1 6680.41 6965.76 128.58 o -5 3 1 12904.01 12984.58 219.26 o -4 3 1 22053.54 21900.19 437.56 o -3 3 1 21678.89 21571.04 573.56 o -2 3 1 2903.64 2789.86 47.49 o -1 3 1 8369.85 8523.96 98.81 o 0 3 1 333.27 387.58 9.40 o 1 3 1 922.41 916.12 14.95 o 2 3 1 1755.00 1839.84 22.30 o 3 3 1 4319.44 4230.58 47.05 o 4 3 1 2306.55 2238.44 42.22 o 5 3 1 4815.37 4682.01 72.87 o 6 3 1 9063.17 8893.88 217.96 o 7 3 1 1027.95 1065.82 41.19 o 8 3 1 23.97 34.66 21.13 o 9 3 1 81.76 69.89 21.51 o 10 3 1 380.07 346.70 27.27 o 11 3 1 55.72 64.89 28.56 o 12 3 1 9.95 17.68 24.86 o -12 4 1 68.98 -53.87 53.87 o -11 4 1 1608.72 1588.01 118.10 o -10 4 1 422.67 449.33 40.09 o -9 4 1 1830.94 1838.16 83.43 o -8 4 1 166.90 139.40 19.23 o -7 4 1 110.02 121.17 16.46 o -6 4 1 716.02 644.28 18.15 o -5 4 1 606.15 606.24 26.90 o -4 4 1 32.36 126.38 20.11 o -3 4 1 78.32 49.86 14.82 o -2 4 1 2099.79 2061.75 29.40 o -1 4 1 12862.50 12905.75 169.55 o 0 4 1 168.88 206.55 11.51 o 1 4 1 9950.20 9915.15 128.46 o 2 4 1 3329.23 3557.64 40.29 o 3 4 1 17209.54 17154.26 302.49 o 4 4 1 157.25 216.58 12.21 o 5 4 1 720.33 782.04 25.64 o 6 4 1 1958.19 1904.10 67.26 o 7 4 1 1965.09 1827.18 68.57 o 8 4 1 1442.62 1365.29 37.14 o 9 4 1 929.21 863.63 44.11 o 10 4 1 210.10 133.47 20.82 o 11 4 1 39.67 39.35 20.01 o 12 4 1 122.92 102.03 56.16 o -12 5 1 18.33 121.44 93.96 o -11 5 1 329.01 487.19 87.55 o -10 5 1 789.06 784.95 54.85 o -9 5 1 1223.05 1081.35 61.53 o -8 5 1 56.87 54.11 22.70 o -7 5 1 380.24 281.70 72.28 o -6 5 1 4546.86 4472.70 143.99 o -5 5 1 653.28 674.30 64.94 o -4 5 1 17352.67 17113.71 492.39 o -3 5 1 776.92 770.08 31.83 o -2 5 1 252.89 315.48 14.67 o -1 5 1 56.84 75.35 9.03 o 0 5 1 12557.42 12559.08 178.29 o 1 5 1 16038.08 16025.98 250.88 o 2 5 1 4849.02 4990.39 66.95 o 3 5 1 928.44 897.16 12.17 o 4 5 1 16.07 8.56 25.56 o 5 5 1 2516.03 2577.23 46.90 o 6 5 1 5032.02 4999.51 95.93 o 7 5 1 1280.45 1262.66 43.05 o 8 5 1 56.91 28.09 15.50 o 9 5 1 0.85 15.16 25.04 o 10 5 1 26.00 9.40 21.47 o 11 5 1 95.34 52.75 68.82 o 12 5 1 5.40 64.69 81.81 o -12 6 1 1.76 94.38 79.23 o -11 6 1 243.28 230.96 84.18 o -10 6 1 128.82 41.72 59.23 o -9 6 1 178.99 175.15 88.43 o -8 6 1 347.72 343.65 49.90 o -7 6 1 1224.44 1326.84 71.70 o -6 6 1 5102.01 5233.91 160.82 o -5 6 1 709.84 622.34 48.30 o -4 6 1 1861.29 1790.41 59.25 o -3 6 1 9061.46 8925.99 193.61 o -2 6 1 3887.89 3936.77 48.32 o -1 6 1 4.64 13.38 7.27 o 0 6 1 59.04 65.09 9.83 o 1 6 1 519.49 475.89 13.13 o 2 6 1 137.20 134.01 19.34 o 3 6 1 3076.35 3055.26 35.35 o 4 6 1 7312.85 7441.75 222.33 o 5 6 1 25.92 -2.74 26.98 o 6 6 1 12.31 9.77 27.86 o 7 6 1 2221.28 2185.62 93.69 o 8 6 1 583.13 513.66 75.30 o 9 6 1 364.91 335.42 62.78 o 10 6 1 108.29 85.89 57.94 o 11 6 1 61.04 121.32 57.76 o -11 7 1 12.78 -26.07 98.06 o -10 7 1 1195.49 1221.03 103.67 o -9 7 1 14.93 -62.07 82.76 o -8 7 1 204.23 138.32 55.26 o -7 7 1 1625.81 1801.74 109.58 o -6 7 1 39.43 38.71 31.99 o -5 7 1 192.28 221.66 34.36 o -4 7 1 192.43 282.87 52.08 o -3 7 1 7380.45 6959.27 241.09 o -2 7 1 641.93 617.87 17.22 o -1 7 1 4313.24 4206.64 60.12 o 0 7 1 16425.90 16279.87 276.39 o 1 7 1 12.18 26.81 10.69 o 2 7 1 6403.61 6283.32 84.55 o 3 7 1 4197.79 4158.18 54.84 o 4 7 1 569.14 536.22 38.08 o 5 7 1 392.01 427.32 60.71 o 6 7 1 8.84 -8.45 50.76 o 7 7 1 154.95 117.04 54.37 o 8 7 1 349.25 383.91 80.66 o 9 7 1 372.29 480.54 73.74 o 10 7 1 9.71 40.22 67.73 o 11 7 1 102.71 21.49 54.01 o -11 8 1 2.72 -5.10 168.92 o -10 8 1 49.96 48.75 95.80 o -9 8 1 184.31 142.91 54.82 o -8 8 1 1582.62 1333.78 166.65 o -7 8 1 1771.97 1894.17 121.15 o -6 8 1 177.29 167.22 70.86 o -5 8 1 700.84 886.43 69.12 o -4 8 1 4.85 34.40 22.53 o -3 8 1 5435.36 5494.15 75.60 o -2 8 1 1534.35 1531.99 31.54 o -1 8 1 602.74 644.81 34.36 o 0 8 1 3024.66 2921.19 48.89 o 1 8 1 19.28 35.39 13.39 o 2 8 1 64.99 60.94 13.08 o 3 8 1 620.45 634.78 31.50 o 4 8 1 628.41 620.93 43.57 o 5 8 1 1373.19 1515.21 190.73 o 6 8 1 1887.50 1766.09 96.07 o 7 8 1 1112.67 1067.37 77.17 o 8 8 1 348.68 370.47 65.09 o 9 8 1 166.90 197.04 66.73 o 10 8 1 1031.31 1320.50 112.44 o -10 9 1 8.99 19.27 162.40 o -9 9 1 484.10 478.61 93.39 o -8 9 1 646.10 870.45 107.27 o -7 9 1 1689.18 1607.60 157.04 o -6 9 1 811.39 819.94 83.17 o -5 9 1 296.71 288.09 40.78 o -4 9 1 183.00 188.24 27.38 o -3 9 1 3507.86 3336.78 44.71 o -2 9 1 2447.97 2478.18 53.10 o -1 9 1 4921.57 5090.91 97.38 o 0 9 1 51.22 72.81 15.13 o 1 9 1 2104.30 2011.59 51.82 o 2 9 1 647.94 622.73 40.21 o 3 9 1 2671.84 2586.85 91.24 o 4 9 1 896.58 895.68 46.24 o 5 9 1 322.61 242.64 55.97 o 6 9 1 42.87 30.40 49.44 o 7 9 1 778.17 847.48 83.05 o 8 9 1 294.66 306.83 80.33 o 9 9 1 253.89 192.81 72.19 o 10 9 1 0.57 29.30 69.87 o -9 10 1 354.87 555.79 255.36 o -8 10 1 550.43 532.54 91.77 o -7 10 1 198.64 129.31 64.23 o -6 10 1 75.91 60.43 62.92 o -5 10 1 41.82 22.80 33.01 o -4 10 1 1144.95 1222.54 87.05 o -3 10 1 18.96 21.92 9.21 o -2 10 1 1526.60 1471.21 40.97 o -1 10 1 4852.10 4996.24 104.81 o 0 10 1 1326.32 1303.82 36.94 o 1 10 1 49.37 62.02 15.75 o 2 10 1 2070.29 1919.50 41.91 o 3 10 1 1.44 20.46 11.33 o 4 10 1 316.77 310.36 40.74 o 5 10 1 1692.14 1629.01 92.15 o 6 10 1 625.73 572.07 66.23 o 7 10 1 66.16 114.15 59.36 o 8 10 1 25.60 58.51 119.60 o 9 10 1 397.13 473.23 80.63 o -8 11 1 1174.54 1184.91 118.35 o -7 11 1 77.46 114.22 56.68 o -6 11 1 32.13 -27.40 46.44 o -5 11 1 874.40 907.09 77.81 o -4 11 1 2.52 -17.11 33.05 o -3 11 1 0.66 12.85 9.24 o -2 11 1 2728.96 2615.47 62.53 o -1 11 1 1.16 -2.16 14.04 o 0 11 1 1641.52 1571.30 43.35 o 1 11 1 2359.61 2362.98 64.09 o 2 11 1 2592.40 2475.23 87.62 o 3 11 1 15.78 13.65 7.61 o 4 11 1 1809.14 1673.76 106.36 o 5 11 1 576.62 563.31 49.78 o 6 11 1 506.01 562.80 60.82 o 7 11 1 144.87 168.24 56.34 o 8 11 1 38.05 71.18 51.79 o -7 12 1 35.98 11.25 51.00 o -6 12 1 235.23 138.81 52.39 o -5 12 1 105.21 149.87 55.30 o -4 12 1 519.47 629.30 60.47 o -3 12 1 38.04 22.37 26.84 o -2 12 1 1034.56 1066.06 51.77 o -1 12 1 1076.70 1015.81 44.49 o 0 12 1 2.73 -20.63 20.63 o 1 12 1 28.18 31.94 15.64 o 2 12 1 975.16 869.23 49.03 o 3 12 1 1.79 -27.22 35.24 o 4 12 1 140.81 115.35 53.98 o 5 12 1 866.79 718.78 132.07 o 6 12 1 128.40 110.05 83.32 o 7 12 1 14.07 27.37 52.99 o -6 13 1 1.72 -16.15 92.40 o -5 13 1 471.43 689.97 87.41 o -4 13 1 0.93 11.95 38.20 o -3 13 1 202.18 277.36 60.78 o -2 13 1 287.03 309.77 58.25 o -1 13 1 785.02 841.64 49.75 o 0 13 1 90.97 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