#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219917.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_2219917_Fobs loop_ _publ_author_name 'Chen, Yu-Ting' 'Li, Da-Cheng' _publ_section_title ; Bis[2-hydroxy-N'-(2-hydroxybenzoyl)benzohydrazitato]dipyridinecadmium(II) ; _journal_coeditor_code KP2188 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1466 _journal_volume 64 _journal_year 2008 _space_group_IT_number 152 _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 13.0380 _cell_length_b 13.0380 _cell_length_c 18.0690 _exptl_crystal_F_000 1242.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file kp2188Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060821a in P3121' _shelx_refln_list_code 4 _shelx_F_calc_maximum 204.80 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' '-x, -x+y, -z+1/3' 'x-y, -y, -z+2/3' 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 1 0 1020.01 965.14 11.23 o 1 1 0 19175.08 19500.71 212.66 o -1 2 0 19160.80 19836.63 244.07 o 0 2 0 969.00 1066.66 12.47 o 1 2 0 13447.36 14219.93 111.09 o 2 2 0 21280.29 22188.35 241.86 o -1 3 0 12801.05 13603.17 124.42 o 0 3 0 29449.57 31736.22 221.51 o 1 3 0 402.29 323.21 9.28 o 2 3 0 1802.53 1703.89 22.69 o 3 3 0 3949.61 3849.35 58.29 o -2 4 0 20457.45 21103.02 270.71 o -1 4 0 333.07 264.21 8.61 o 0 4 0 29.95 29.00 4.78 o 1 4 0 6044.80 5964.09 53.21 o 2 4 0 2488.55 2496.07 30.93 o 3 4 0 1948.24 1892.15 25.09 o 4 4 0 374.22 345.54 20.71 o -2 5 0 1924.49 1799.98 25.84 o -1 5 0 5920.14 5797.76 52.52 o 0 5 0 734.92 708.91 14.62 o 1 5 0 8658.45 8934.31 94.07 o 2 5 0 3446.17 3605.13 48.86 o 3 5 0 3807.11 3786.98 48.65 o 4 5 0 1178.20 1099.92 25.59 o 5 5 0 1792.41 1792.19 52.90 o -3 6 0 3985.86 3912.88 66.85 o -2 6 0 2626.25 2622.42 32.79 o -1 6 0 8877.95 9051.71 77.45 o 0 6 0 299.10 313.04 12.92 o 1 6 0 3114.72 3069.91 44.65 o 2 6 0 979.97 1001.96 29.38 o 3 6 0 818.75 782.86 24.03 o 4 6 0 275.06 279.04 17.32 o 5 6 0 557.03 607.69 27.19 o 6 6 0 537.07 580.60 64.37 o -3 7 0 1978.58 1992.56 31.64 o -2 7 0 3588.46 3689.86 39.39 o -1 7 0 3368.30 3308.77 39.77 o 0 7 0 2759.62 2869.27 42.96 o 1 7 0 2059.35 2011.39 36.22 o 2 7 0 2010.52 2020.97 42.86 o 3 7 0 1442.90 1446.59 33.38 o 4 7 0 428.99 382.69 25.08 o 5 7 0 1833.45 1846.68 47.12 o 6 7 0 492.61 496.12 35.86 o 7 7 0 129.30 47.73 33.70 o -4 8 0 430.84 422.52 25.38 o -3 8 0 4016.86 3943.36 45.63 o -2 8 0 999.21 999.38 19.21 o -1 8 0 2027.64 1978.86 32.22 o 0 8 0 18.78 3.77 9.65 o 1 8 0 823.94 794.33 24.79 o 2 8 0 97.93 86.81 14.95 o 3 8 0 469.87 485.53 27.51 o 4 8 0 2165.58 2224.31 51.33 o 5 8 0 62.61 44.80 19.84 o 6 8 0 410.14 373.90 29.46 o 7 8 0 143.80 110.57 29.26 o -4 9 0 1173.72 1134.05 26.34 o -3 9 0 819.91 760.70 20.33 o -2 9 0 2043.15 1969.81 36.72 o -1 9 0 875.34 853.96 28.44 o 0 9 0 2207.38 2071.93 44.90 o 1 9 0 419.06 405.04 25.03 o 2 9 0 3226.86 3170.26 75.94 o 3 9 0 869.69 860.80 34.23 o 4 9 0 570.05 673.41 34.36 o 5 9 0 165.02 128.38 26.41 o 6 9 0 35.21 -4.97 21.21 o -5 10 0 1731.64 1732.42 48.40 o -4 10 0 293.78 325.52 24.32 o -3 10 0 1424.09 1348.32 32.18 o -2 10 0 124.82 106.66 15.22 o -1 10 0 402.62 419.30 25.24 o 0 10 0 258.41 208.38 21.46 o 1 10 0 27.34 14.47 19.31 o 2 10 0 481.44 416.81 32.28 o 3 10 0 352.22 326.76 31.92 o 4 10 0 574.45 653.68 41.45 o 5 10 0 70.67 16.28 25.28 o -5 11 0 580.35 604.43 25.55 o -4 11 0 403.87 416.36 23.00 o -3 11 0 450.16 439.20 23.49 o -2 11 0 3221.34 3266.05 61.39 o -1 11 0 23.08 -9.13 18.90 o 0 11 0 1111.98 1182.00 43.53 o 1 11 0 94.95 74.42 23.14 o 2 11 0 561.28 624.07 39.72 o 3 11 0 57.06 15.06 24.66 o -6 12 0 418.78 439.19 45.19 o -5 12 0 1904.30 1936.07 54.97 o -4 12 0 2176.29 2262.18 50.70 o -3 12 0 812.49 786.74 33.27 o -2 12 0 487.49 464.12 40.07 o -1 12 0 79.30 48.50 22.45 o 0 12 0 2.90 -0.53 21.15 o 1 12 0 4.69 -23.49 21.45 o 2 12 0 275.65 296.24 35.10 o -6 13 0 524.38 560.68 50.94 o -5 13 0 54.34 35.94 18.29 o -4 13 0 531.85 566.81 32.62 o -3 13 0 367.63 329.58 32.46 o -2 13 0 542.78 611.02 38.90 o -1 13 0 1.70 -0.48 22.76 o 0 13 0 549.73 547.40 40.69 o -7 14 0 120.59 50.70 47.71 o -6 14 0 448.20 525.57 35.85 o -5 14 0 176.52 164.15 24.71 o -4 14 0 527.22 529.44 38.54 o -3 14 0 52.30 33.65 23.48 o -2 14 0 274.25 236.55 32.17 o -7 15 0 151.50 125.83 26.07 o -6 15 0 34.68 51.17 24.62 o -5 15 0 70.24 40.95 21.94 o -1 1 1 41941.28 44113.70 424.48 o 0 1 1 1829.85 1841.09 24.58 o 1 1 1 7680.96 8042.11 64.35 o -3 2 1 7364.18 7612.71 68.68 o -2 2 1 8690.12 9266.94 77.39 o -1 2 1 7558.80 8139.87 91.53 o 0 2 1 3911.75 3786.59 37.18 o 1 2 1 31883.33 33376.31 256.62 o 2 2 1 8372.10 8937.83 73.46 o -5 3 1 12757.82 13254.77 118.27 o -4 3 1 8634.73 9073.98 81.89 o -3 3 1 102.77 74.40 6.92 o -2 3 1 7238.84 7628.85 80.13 o -1 3 1 33005.66 34627.74 273.92 o 0 3 1 118.86 129.01 7.91 o 1 3 1 10304.72 10337.02 89.58 o 2 3 1 2903.88 2795.17 28.06 o 3 3 1 453.26 408.91 10.85 o -7 4 1 1764.95 1686.79 24.28 o -6 4 1 4241.50 4214.94 48.24 o -5 4 1 262.83 258.69 11.81 o -4 4 1 9455.67 9566.58 84.86 o -3 4 1 8199.99 8704.98 94.43 o -2 4 1 7840.70 8301.43 81.62 o -1 4 1 10389.15 10414.01 77.57 o 0 4 1 8731.59 8590.92 71.60 o 1 4 1 10467.96 10798.92 90.07 o 2 4 1 6348.70 6291.28 57.23 o 3 4 1 10037.49 10205.70 98.11 o 4 4 1 2093.15 2085.88 33.56 o -9 5 1 1482.97 1404.40 28.71 o -8 5 1 1126.83 1146.35 24.74 o -7 5 1 277.18 246.29 13.29 o -6 5 1 165.99 158.23 11.44 o -5 5 1 9167.89 9233.56 84.89 o -4 5 1 245.34 229.15 12.30 o -3 5 1 12749.88 13421.50 125.62 o -2 5 1 2881.78 2805.19 31.24 o -1 5 1 10781.44 11036.58 83.22 o 0 5 1 3789.79 4216.47 41.11 o 1 5 1 2737.40 2747.86 31.01 o 2 5 1 717.05 696.63 17.95 o 3 5 1 87.45 59.73 14.17 o 4 5 1 668.96 675.59 20.88 o 5 5 1 1308.56 1277.80 29.12 o -11 6 1 1771.38 1781.10 36.60 o -10 6 1 889.36 875.47 24.66 o -9 6 1 2450.02 2423.40 41.95 o -8 6 1 2425.51 2274.79 38.36 o -7 6 1 3695.20 3599.26 49.23 o -6 6 1 105.96 122.73 11.09 o -5 6 1 140.70 131.81 10.49 o -4 6 1 4421.28 4445.41 57.38 o -3 6 1 432.68 376.68 13.88 o -2 6 1 6238.19 6155.24 65.38 o -1 6 1 2701.45 2690.47 30.90 o 0 6 1 4745.58 4683.20 46.56 o 1 6 1 1085.22 1011.18 18.07 o 2 6 1 2142.82 2026.41 35.49 o 3 6 1 286.04 253.46 16.55 o 4 6 1 1793.85 1889.36 39.76 o 5 6 1 277.33 270.79 18.89 o 6 6 1 597.62 592.09 37.28 o -13 7 1 392.88 410.73 26.78 o -12 7 1 319.64 373.16 27.06 o -11 7 1 422.16 425.63 23.40 o -10 7 1 296.50 293.00 18.97 o -9 7 1 732.59 672.00 23.04 o -8 7 1 1078.26 1076.28 26.55 o -7 7 1 2684.76 2808.58 42.49 o -6 7 1 3655.02 3601.75 43.78 o -5 7 1 408.92 395.33 17.60 o -4 7 1 1896.06 1903.69 30.48 o -3 7 1 9905.69 10068.54 93.60 o -2 7 1 699.16 668.28 14.84 o -1 7 1 1118.93 1076.73 19.12 o 0 7 1 1.23 -4.02 7.42 o 1 7 1 1708.92 1781.65 33.58 o 2 7 1 784.27 774.80 26.67 o 3 7 1 579.62 604.61 26.78 o 4 7 1 386.76 368.52 32.83 o 5 7 1 134.86 163.67 23.22 o 6 7 1 600.01 638.01 33.68 o 7 7 1 382.80 387.83 30.81 o -15 8 1 406.28 405.82 36.38 o -14 8 1 361.58 341.92 29.05 o -13 8 1 1535.85 1471.94 49.51 o -12 8 1 457.63 474.73 25.95 o -11 8 1 3325.60 3508.26 56.88 o -10 8 1 258.53 247.36 18.77 o -9 8 1 2054.92 1956.86 37.89 o -8 8 1 457.81 454.97 20.31 o -7 8 1 1103.17 1091.43 23.34 o -6 8 1 2428.20 2319.30 33.89 o -5 8 1 1071.59 1110.88 27.95 o -4 8 1 2218.57 2231.02 35.43 o -3 8 1 90.41 85.00 12.02 o -2 8 1 2256.95 2138.16 28.80 o -1 8 1 1697.34 1685.73 28.29 o 0 8 1 3752.99 3763.83 58.95 o 1 8 1 129.67 113.71 16.28 o 2 8 1 3994.04 4186.56 85.96 o 3 8 1 198.46 198.47 20.75 o 4 8 1 583.88 558.67 30.60 o 5 8 1 111.13 66.42 24.72 o 6 8 1 96.10 50.75 21.58 o 7 8 1 117.40 54.32 23.36 o -15 9 1 147.67 149.82 26.67 o -14 9 1 60.98 35.60 21.52 o -13 9 1 273.56 307.83 29.88 o -12 9 1 496.64 518.22 28.66 o -11 9 1 151.79 104.81 17.27 o -10 9 1 691.17 664.56 25.84 o -9 9 1 711.60 695.14 24.61 o -8 9 1 1997.97 1933.17 42.18 o -7 9 1 710.28 663.16 22.94 o -6 9 1 2578.68 2595.73 46.07 o -5 9 1 1370.92 1330.54 37.83 o -4 9 1 627.12 629.21 25.70 o -3 9 1 302.66 266.00 16.35 o -2 9 1 775.74 721.89 21.92 o -1 9 1 155.82 129.29 18.60 o 0 9 1 624.45 659.76 33.57 o 1 9 1 176.44 128.55 21.51 o 2 9 1 408.32 436.25 31.14 o 3 9 1 2056.50 2069.82 56.94 o 4 9 1 258.44 256.91 29.40 o 5 9 1 189.03 180.18 30.30 o 6 9 1 324.10 321.44 35.33 o -15 10 1 590.24 752.01 67.07 o -14 10 1 151.08 132.83 27.61 o -13 10 1 735.09 801.26 47.52 o -12 10 1 735.55 721.94 35.28 o -11 10 1 837.54 793.93 33.70 o -10 10 1 11.63 -16.97 13.82 o -9 10 1 686.98 642.61 27.88 o -8 10 1 238.85 221.79 18.20 o -7 10 1 293.13 321.94 19.23 o -6 10 1 861.95 810.39 27.71 o -5 10 1 1328.97 1271.98 36.78 o -4 10 1 1773.79 1832.78 42.35 o -3 10 1 505.71 516.15 21.51 o -2 10 1 4132.85 4282.54 78.59 o -1 10 1 188.49 217.33 23.66 o 0 10 1 1017.52 1097.42 40.65 o 1 10 1 1903.27 1880.23 53.55 o 2 10 1 145.39 139.89 25.76 o 3 10 1 13.87 -15.47 20.09 o 4 10 1 308.72 302.58 33.12 o 5 10 1 3.64 -30.03 22.74 o -14 11 1 73.00 32.18 24.04 o -13 11 1 3.48 -30.15 20.73 o -12 11 1 212.81 224.64 24.61 o -11 11 1 98.86 42.35 17.82 o -10 11 1 860.47 842.06 37.29 o -9 11 1 136.10 120.81 20.30 o -8 11 1 3226.88 3332.76 54.45 o -7 11 1 448.68 428.41 22.65 o -6 11 1 1916.77 1889.65 42.18 o -5 11 1 304.32 283.12 23.91 o -4 11 1 471.37 483.17 37.60 o -3 11 1 198.37 182.92 21.03 o -2 11 1 444.74 487.67 32.71 o -1 11 1 1872.44 1733.08 63.18 o 0 11 1 1.97 -20.44 18.40 o 1 11 1 635.49 678.00 45.78 o 2 11 1 271.39 235.21 28.53 o 3 11 1 307.47 278.19 31.96 o -14 12 1 93.95 78.56 26.51 o -13 12 1 239.27 194.74 29.35 o -12 12 1 488.12 565.61 37.74 o -11 12 1 205.87 210.77 24.13 o -10 12 1 739.05 755.63 46.60 o -9 12 1 517.15 532.59 27.12 o -8 12 1 467.33 485.47 29.34 o -7 12 1 313.63 339.73 28.19 o -6 12 1 661.93 747.96 33.80 o -5 12 1 157.75 136.73 20.70 o -4 12 1 614.99 659.94 31.60 o -3 12 1 2069.40 2074.92 56.75 o -2 12 1 123.45 116.80 24.38 o -1 12 1 651.15 719.32 40.44 o 0 12 1 456.29 425.41 34.62 o 1 12 1 361.79 397.17 35.36 o 2 12 1 23.53 -0.07 23.87 o -13 13 1 33.22 0.00 23.30 o -12 13 1 237.06 231.78 31.18 o -11 13 1 6.52 -24.90 20.11 o -10 13 1 701.46 779.56 40.16 o -9 13 1 289.81 323.57 24.50 o -8 13 1 1466.80 1536.28 42.06 o -7 13 1 378.24 351.01 33.81 o -6 13 1 594.98 640.41 32.39 o -5 13 1 112.93 69.14 19.55 o -4 13 1 262.56 238.31 24.64 o -3 13 1 7.99 -8.35 20.50 o -2 13 1 263.12 222.03 30.08 o -1 13 1 386.09 399.54 35.35 o 0 13 1 3.06 -6.11 23.35 o -12 14 1 107.85 122.16 28.56 o -11 14 1 67.54 47.56 24.47 o -10 14 1 142.24 115.49 22.43 o -9 14 1 53.88 29.22 20.81 o -8 14 1 348.00 320.97 33.17 o -7 14 1 369.45 383.19 32.00 o -6 14 1 97.39 68.15 19.96 o -5 14 1 205.04 179.79 24.44 o -4 14 1 313.26 341.68 42.17 o -3 14 1 301.24 310.75 33.39 o -2 14 1 16.76 -18.01 22.71 o -10 15 1 576.80 648.44 47.71 o -9 15 1 141.72 145.89 35.59 o -8 15 1 384.91 414.45 28.86 o -7 15 1 118.02 116.51 26.37 o -6 15 1 320.38 351.16 37.83 o -5 15 1 2.25 -6.21 24.30 o -1 1 2 5941.49 5881.78 72.07 o 0 1 2 12047.48 12923.23 153.30 o 1 1 2 6108.66 6323.63 60.68 o -3 2 2 10555.16 10764.87 100.32 o -2 2 2 2959.68 2920.00 33.94 o -1 2 2 6592.26 6860.12 68.01 o 0 2 2 708.10 715.67 11.58 o 1 2 2 8205.33 8455.10 74.32 o 2 2 2 5957.71 6204.08 54.87 o -5 3 2 6268.66 6498.04 58.61 o -4 3 2 14495.13 15165.82 132.81 o -3 3 2 1157.28 1235.84 18.46 o -2 3 2 9827.43 10217.67 103.57 o -1 3 2 8436.24 8724.56 73.42 o 0 3 2 11128.90 11273.20 96.33 o 1 3 2 1675.25 1763.65 21.65 o 2 3 2 14354.27 14549.33 118.05 o 3 3 2 3125.62 3092.67 34.48 o -7 4 2 3363.83 3269.30 36.91 o -6 4 2 8469.73 8789.40 91.70 o -5 4 2 5619.02 5763.41 58.40 o -4 4 2 13.03 4.09 4.61 o -3 4 2 14993.08 15880.49 142.61 o -2 4 2 6172.03 6449.45 68.28 o -1 4 2 1485.18 1517.00 18.29 o 0 4 2 2580.13 2530.94 28.78 o 1 4 2 1333.37 1324.22 19.95 o 2 4 2 2917.20 2930.64 34.76 o 3 4 2 3608.49 3521.37 38.83 o 4 4 2 5611.82 5715.28 64.68 o -9 5 2 1460.06 1405.83 29.46 o -8 5 2 138.19 115.74 9.93 o -7 5 2 2054.46 1980.11 31.24 o -6 5 2 222.91 200.51 12.42 o -5 5 2 1473.05 1481.10 20.98 o -4 5 2 5552.45 5554.23 58.61 o -3 5 2 6139.51 6437.80 74.59 o -2 5 2 14141.64 14648.61 147.15 o -1 5 2 1380.76 1363.45 18.09 o 0 5 2 13197.01 13501.96 118.02 o 1 5 2 981.98 973.77 18.23 o 2 5 2 2426.07 2430.95 32.37 o 3 5 2 819.52 832.92 22.88 o 4 5 2 2482.43 2517.78 39.33 o 5 5 2 410.06 416.57 20.10 o -11 6 2 194.69 172.15 16.91 o -10 6 2 1292.49 1276.02 29.26 o -9 6 2 61.12 51.99 11.31 o -8 6 2 2076.70 2104.82 36.52 o -7 6 2 2766.48 2749.11 41.81 o -6 6 2 9523.06 9678.71 101.45 o -5 6 2 244.54 221.11 11.62 o -4 6 2 8398.57 8753.17 99.34 o -3 6 2 3250.44 3314.95 51.31 o -2 6 2 2969.98 2950.88 30.87 o -1 6 2 1106.96 1081.53 17.69 o 0 6 2 1005.28 1033.76 19.08 o 1 6 2 3208.67 3275.35 39.49 o 2 6 2 1537.26 1502.26 30.01 o 3 6 2 2514.32 2496.99 50.10 o 4 6 2 610.02 587.37 22.78 o 5 6 2 1597.83 1619.62 36.96 o 6 6 2 97.21 87.56 17.65 o -13 7 2 605.12 664.33 28.96 o -12 7 2 344.36 378.62 22.70 o -11 7 2 2030.86 1990.90 41.87 o -10 7 2 633.36 614.31 24.48 o -9 7 2 642.46 621.97 22.84 o -8 7 2 1629.81 1597.89 32.46 o -7 7 2 6.63 6.48 8.96 o -6 7 2 2921.30 2822.77 34.46 o -5 7 2 2232.50 2176.15 37.33 o -4 7 2 3104.10 3023.78 46.78 o -3 7 2 3443.69 3467.04 56.50 o -2 7 2 2630.02 2663.04 32.99 o -1 7 2 3223.35 3247.11 38.82 o 0 7 2 3632.21 3629.85 45.65 o 1 7 2 1618.14 1626.98 31.19 o 2 7 2 685.58 651.65 22.27 o 3 7 2 150.56 139.79 15.39 o 4 7 2 290.02 280.23 20.47 o 5 7 2 172.12 141.73 21.72 o 6 7 2 183.29 143.98 23.21 o 7 7 2 269.69 228.05 40.67 o -15 8 2 206.18 202.38 31.08 o -14 8 2 12.43 22.88 20.74 o -13 8 2 227.35 228.79 23.95 o -12 8 2 1247.13 1223.29 34.93 o -11 8 2 490.92 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