#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/79/2227918.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227918_Fobs loop_ _publ_author_name 'Datta, Amitabha' 'Das, Kuheli' 'Jhou, Yan-Ming' 'Huang, Jui-Hsien' 'Lee, Hon Man' _publ_section_title ; Di-\m-azido-bis({N'-[1-(2-pyridyl-\kN)ethylidene]acetohydrazidato-\k^2^N',O}dicopper(II)) ; _journal_coeditor_code PV2324 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1271 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 66.534 _cell_angle_beta 69.461 _cell_angle_gamma 81.468 _cell_length_a 7.5889 _cell_length_b 8.9553 _cell_length_c 9.6928 _exptl_crystal_F_000 286.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file pv2324Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ad141_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 167.14 _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 2 0 0 527.78 581.94 46.17 o 3 0 0 233.56 210.56 15.53 o 4 0 0 173.71 167.57 4.34 o 5 0 0 148.95 149.47 2.92 o 6 0 0 467.86 497.52 8.50 o 7 0 0 188.08 193.83 5.50 o 8 0 0 8.12 8.52 0.83 o 9 0 0 53.09 55.46 1.88 o -9 1 0 61.36 61.66 3.08 o -8 1 0 11.03 10.29 0.87 o -7 1 0 223.45 240.33 4.61 o -6 1 0 209.06 212.32 5.35 o -5 1 0 13.96 200.64 109.13 o -1 1 0 2275.11 2264.66 36.94 o 1 1 0 1369.27 1574.41 35.09 o 2 1 0 2002.09 2078.51 47.06 o 3 1 0 750.01 729.70 12.03 o 4 1 0 308.63 322.83 5.54 o 5 1 0 78.40 78.15 2.52 o 6 1 0 1016.74 1022.94 23.63 o 7 1 0 33.67 36.05 1.33 o 8 1 0 3.56 4.44 0.72 o 9 1 0 77.34 77.82 2.27 o -8 2 0 130.11 126.60 2.88 o -7 2 0 204.11 208.42 4.48 o -6 2 0 15.50 394.89 128.29 o -5 2 0 14.64 300.13 121.27 o -2 2 0 79.20 68.61 1.35 o -1 2 0 5.37 -24.16 48.32 o 0 2 0 80.80 75.85 1.89 o 1 2 0 440.20 475.37 10.78 o 2 2 0 2498.45 2661.25 59.19 o 3 2 0 1382.98 1367.09 62.99 o 4 2 0 15.63 17.21 0.63 o 5 2 0 884.49 891.18 20.55 o 6 2 0 371.62 384.03 9.56 o 7 2 0 4.25 4.09 0.86 o 8 2 0 82.36 78.87 2.19 o -8 3 0 15.98 13.94 1.37 o -7 3 0 26.43 26.38 1.15 o -6 3 0 7.95 8.12 0.65 o -2 3 0 13.10 -9.41 62.95 o -1 3 0 195.08 -24.00 64.76 o 0 3 0 30.71 -25.22 58.26 o 1 3 0 156.01 145.34 3.55 o 2 3 0 5194.98 6032.28 134.94 o 3 3 0 128.68 114.71 3.12 o 4 3 0 99.97 92.79 2.81 o 5 3 0 692.18 710.04 16.63 o 6 3 0 22.33 18.87 1.32 o 7 3 0 0.13 0.31 0.65 o 8 3 0 88.58 86.68 3.33 o -8 4 0 22.51 20.67 1.67 o -7 4 0 73.81 78.82 2.82 o -6 4 0 31.63 31.43 1.34 o -5 4 0 562.51 575.22 9.86 o -3 4 0 188.11 196.32 3.61 o -2 4 0 138.33 -41.88 83.76 o 0 4 0 62.11 -32.38 83.91 o 1 4 0 2473.81 2019.30 45.23 o 2 4 0 1861.07 1929.50 43.12 o 3 4 0 213.96 221.61 5.62 o 4 4 0 147.12 153.82 4.26 o 5 4 0 116.32 119.95 3.68 o 6 4 0 36.36 36.74 1.84 o 7 4 0 78.17 79.19 3.03 o 8 4 0 192.98 191.48 5.85 o -7 5 0 2.13 3.03 0.89 o -6 5 0 26.20 30.08 1.59 o -5 5 0 237.25 239.61 4.53 o -4 5 0 0.61 1.03 0.39 o -3 5 0 761.88 791.06 13.27 o -2 5 0 513.42 480.20 8.19 o 0 5 0 57.77 -46.48 110.87 o 1 5 0 761.18 593.15 13.65 o 2 5 0 416.17 391.25 9.34 o 3 5 0 166.73 186.66 4.97 o 4 5 0 404.45 406.61 9.98 o 5 5 0 596.78 576.83 13.92 o 6 5 0 1.76 1.09 0.71 o 7 5 0 273.66 280.23 7.79 o 8 5 0 60.97 62.34 2.91 o -7 6 0 65.59 63.66 1.72 o -6 6 0 1.04 1.07 0.74 o -5 6 0 116.62 127.24 5.57 o -4 6 0 5.98 7.22 1.26 o -3 6 0 495.21 504.29 8.72 o -2 6 0 601.61 576.89 64.49 o -1 6 0 144.04 -70.49 140.98 o 0 6 0 211.40 -69.73 139.45 o 2 6 0 1.06 0.73 0.44 o 3 6 0 370.07 352.94 8.84 o 4 6 0 562.56 537.27 13.04 o 5 6 0 79.08 75.27 2.88 o 6 6 0 83.81 94.19 3.54 o 7 6 0 192.92 189.88 5.88 o -6 7 0 1.08 0.67 0.73 o -5 7 0 36.64 34.97 1.37 o -4 7 0 43.07 44.45 1.47 o -3 7 0 603.11 622.09 10.74 o -2 7 0 419.99 439.13 11.95 o -1 7 0 115.30 -79.53 159.06 o 0 7 0 24.93 -16.51 164.43 o 1 7 0 321.54 -7.64 160.16 o 2 7 0 71.30 59.79 2.23 o 3 7 0 189.32 174.32 5.01 o 4 7 0 246.01 209.03 5.97 o 5 7 0 1.29 1.14 0.81 o 6 7 0 100.99 99.01 3.80 o -5 8 0 7.71 6.73 1.22 o -4 8 0 18.56 19.97 1.12 o -3 8 0 144.29 151.75 3.27 o -2 8 0 8.54 9.13 0.77 o -1 8 0 176.39 -59.35 182.80 o 0 8 0 148.12 142.00 82.82 o 1 8 0 188.36 -26.95 184.85 o 2 8 0 21.60 -38.99 174.75 o 3 8 0 240.71 205.03 5.88 o 4 8 0 216.45 186.60 5.63 o 5 8 0 2.53 3.18 0.98 o -4 9 0 1.14 1.74 0.71 o -3 9 0 18.20 21.74 2.99 o -2 9 0 16.13 16.34 1.06 o -1 9 0 139.68 147.29 3.20 o 0 9 0 222.17 239.55 82.24 o 1 9 0 51.97 56.81 24.46 o 2 9 0 148.02 -23.85 233.82 o 3 9 0 190.63 -16.61 253.86 o 4 9 0 5.66 4.65 1.63 o -2 10 0 1.76 2.50 0.89 o -1 10 0 114.48 130.22 3.34 o 0 10 0 38.95 46.97 3.07 o 1 10 0 25.19 176.33 291.83 o 2 10 0 114.83 109.41 36.99 o -1 -10 1 3.25 2.59 0.81 o 0 -10 1 85.98 94.22 2.51 o 1 -10 1 74.10 83.27 2.34 o -3 -9 1 101.10 107.25 9.78 o -2 -9 1 48.79 52.79 1.86 o -1 -9 1 67.88 68.89 27.64 o 0 -9 1 328.84 335.98 6.33 o 1 -9 1 22.17 20.50 1.34 o 2 -9 1 3.31 3.22 0.70 o 3 -9 1 18.03 21.73 1.25 o 4 -9 1 33.26 33.31 1.56 o -5 -8 1 2.38 1.22 0.98 o -4 -8 1 216.10 185.37 28.99 o -3 -8 1 173.62 162.82 10.01 o -2 -8 1 34.87 33.76 1.38 o -1 -8 1 33.09 -6.12 206.36 o 0 -8 1 298.04 -29.64 207.84 o 1 -8 1 42.76 43.53 2.10 o 2 -8 1 0.89 1.12 0.85 o 3 -8 1 286.91 299.76 5.74 o 4 -8 1 64.91 67.22 2.01 o 5 -8 1 10.59 10.92 1.87 o -6 -7 1 17.13 16.28 1.74 o -5 -7 1 42.55 39.72 2.24 o -4 -7 1 551.04 474.05 37.10 o -3 -7 1 174.44 141.26 4.41 o -2 -7 1 5.59 4.21 0.84 o -1 -7 1 107.03 110.33 2.48 o 0 -7 1 310.79 332.88 52.70 o 1 -7 1 26.57 -74.06 172.54 o 2 -7 1 220.51 229.04 4.43 o 3 -7 1 246.48 238.12 4.61 o 4 -7 1 3.67 3.74 0.67 o 5 -7 1 147.09 145.76 3.22 o 6 -7 1 59.92 54.25 1.78 o -6 -6 1 0.20 0.45 0.83 o -5 -6 1 241.79 219.91 6.37 o -4 -6 1 925.63 818.74 19.46 o -3 -6 1 25.92 27.08 1.63 o -2 -6 1 21.04 18.43 1.19 o -1 -6 1 459.99 445.21 10.59 o 0 -6 1 126.58 122.82 32.90 o 1 -6 1 163.09 -81.75 163.50 o 2 -6 1 493.14 495.12 58.39 o 3 -6 1 20.71 20.57 1.33 o 4 -6 1 42.77 39.02 2.90 o 5 -6 1 104.79 102.54 2.42 o 6 -6 1 12.93 11.79 0.92 o 7 -6 1 10.49 9.10 1.13 o -7 -5 1 241.58 251.15 7.31 o -6 -5 1 12.84 14.09 1.46 o -5 -5 1 166.44 163.46 4.93 o -4 -5 1 55.25 55.26 2.28 o -3 -5 1 111.47 103.24 3.24 o -2 -5 1 736.45 645.64 15.09 o -1 -5 1 794.77 718.35 16.50 o 0 -5 1 203.07 210.56 3.89 o 2 -5 1 555.25 548.77 9.37 o 3 -5 1 106.66 101.53 2.19 o 4 -5 1 0.78 1.05 0.43 o 5 -5 1 121.24 125.57 2.73 o 6 -5 1 1.13 1.63 0.53 o 7 -5 1 6.05 5.27 0.98 o -7 -4 1 115.77 124.24 4.26 o -6 -4 1 10.23 10.84 1.20 o -5 -4 1 81.56 84.63 2.95 o -4 -4 1 9.91 9.78 0.96 o -3 -4 1 317.68 331.08 8.17 o -2 -4 1 615.25 559.88 13.07 o -1 -4 1 2600.30 2404.19 53.53 o 0 -4 1 89.64 96.98 3.18 o 2 -4 1 774.57 766.58 12.78 o 4 -4 1 548.75 577.61 9.86 o 5 -4 1 336.81 340.49 6.12 o 6 -4 1 25.60 28.45 1.48 o 7 -4 1 61.86 59.18 2.38 o 8 -4 1 13.10 13.83 1.40 o -8 -3 1 84.70 88.11 3.50 o -7 -3 1 1.58 1.64 0.83 o -6 -3 1 32.15 31.02 1.71 o -5 -3 1 802.57 831.64 19.43 o -4 -3 1 133.32 136.65 3.87 o -3 -3 1 960.71 975.87 22.24 o -2 -3 1 1298.32 1343.75 30.22 o -1 -3 1 556.54 559.96 12.80 o 0 -3 1 1950.69 1930.98 42.96 o 1 -3 1 1864.67 1806.57 29.39 o 2 -3 1 244.55 237.64 4.17 o 3 -3 1 278.08 301.47 5.27 o 5 -3 1 242.56 241.53 6.11 o 6 -3 1 11.45 11.68 1.05 o 7 -3 1 135.14 138.00 4.15 o 8 -3 1 24.00 28.34 1.80 o -8 -2 1 18.34 18.05 1.63 o -7 -2 1 245.83 237.46 6.59 o -6 -2 1 78.80 82.30 2.90 o -5 -2 1 1898.96 1912.59 43.15 o -4 -2 1 566.86 594.88 13.92 o -3 -2 1 2036.85 2131.04 47.59 o -2 -2 1 685.21 718.93 16.32 o -1 -2 1 0.18 -0.11 0.22 o 0 -2 1 556.88 513.03 11.60 o 1 -2 1 38.52 32.90 4.78 o 2 -2 1 2.73 1.44 0.46 o 5 -2 1 22.57 337.49 126.30 o 6 -2 1 122.69 122.39 2.56 o 7 -2 1 298.46 308.27 5.61 o 8 -2 1 57.88 56.23 1.70 o 9 -2 1 0.36 0.32 0.61 o -8 -1 1 12.09 13.07 1.31 o -7 -1 1 421.03 416.44 10.55 o -6 -1 1 307.32 318.74 8.15 o -5 -1 1 386.13 391.70 9.57 o -4 -1 1 321.65 323.52 7.87 o -3 -1 1 626.59 595.85 13.72 o -2 -1 1 194.20 233.16 5.54 o -1 -1 1 562.21 616.05 13.85 o 0 -1 1 761.28 744.58 17.86 o 1 -1 1 5618.18 5419.09 88.40 o 2 -1 1 248.58 257.00 4.38 o 5 -1 1 331.36 348.84 4.93 o 6 -1 1 267.63 256.72 4.67 o 7 -1 1 140.43 148.02 3.09 o 8 -1 1 8.68 8.81 0.82 o 9 -1 1 95.56 93.89 2.46 o -8 0 1 1.91 2.11 0.62 o -7 0 1 239.63 240.70 4.67 o -6 0 1 108.96 112.87 3.52 o -5 0 1 29.84 27.55 1.38 o -4 0 1 221.21 37.22 100.68 o -2 0 1 42.71 -12.69 62.44 o -1 0 1 1774.89 1847.00 63.37 o 1 0 1 224.10 241.69 9.90 o 2 0 1 142.99 152.56 2.15 o 3 0 1 793.19 774.66 10.31 o 4 0 1 81.11 84.73 1.40 o 5 0 1 214.30 224.37 5.72 o 6 0 1 361.27 354.96 6.23 o 7 0 1 52.23 53.29 1.56 o 8 0 1 0.14 0.40 0.50 o 9 0 1 83.87 81.52 2.88 o -8 1 1 18.72 16.88 1.09 o -7 1 1 314.17 320.34 5.90 o -6 1 1 78.45 83.71 42.51 o -5 1 1 125.68 128.59 2.61 o -4 1 1 585.37 577.01 9.49 o -3 1 1 2329.54 2402.26 41.50 o -2 1 1 447.30 462.73 8.17 o 1 1 1 998.75 1092.02 25.99 o 2 1 1 691.15 683.99 15.39 o 3 1 1 544.64 557.36 12.74 o 4 1 1 656.83 665.66 11.08 o 5 1 1 197.39 197.85 4.41 o 6 1 1 837.44 882.07 14.47 o 7 1 1 34.58 33.73 1.28 o 8 1 1 11.74 12.21 1.12 o 9 1 1 212.86 214.31 4.49 o -8 2 1 145.37 139.80 3.17 o -7 2 1 26.43 29.73 1.19 o -6 2 1 2.92 116.99 169.51 o -4 2 1 1197.01 1191.20 14.14 o -3 2 1 262.13 281.11 28.06 o -2 2 1 590.74 545.68 7.29 o 1 2 1 54.96 62.49 1.77 o 2 2 1 1570.78 1732.88 29.01 o 3 2 1 981.95 1028.28 23.14 o 4 2 1 16.02 14.09 0.59 o 5 2 1 1048.04 1110.69 18.36 o 6 2 1 928.66 963.64 22.28 o 7 2 1 352.70 359.92 6.49 o 8 2 1 31.75 30.73 1.51 o 9 2 1 131.46 133.02 3.19 o -8 3 1 77.44 75.49 2.09 o -7 3 1 1.23 0.56 0.49 o -6 3 1 13.91 168.28 163.52 o -3 3 1 81.72 84.92 9.72 o 0 3 1 70.09 -23.57 64.15 o 1 3 1 3007.55 2427.76 54.48 o 2 3 1 6877.70 7792.84 126.98 o 3 3 1 1.30 0.54 0.46 o 4 3 1 109.46 97.19 1.97 o 5 3 1 859.50 873.73 14.56 o 6 3 1 6.19 7.15 0.89 o 7 3 1 114.49 127.57 4.05 o 8 3 1 70.45 73.10 2.96 o 9 3 1 16.18 16.22 1.18 o -8 4 1 98.04 99.30 3.52 o -7 4 1 55.09 53.52 2.30 o -6 4 1 16.09 17.62 0.81 o -4 4 1 85.42 76.03 24.33 o -3 4 1 317.22 313.99 38.03 o -1 4 1 127.96 -47.10 94.20 o 2 4 1 1158.34 1262.70 28.30 o 3 4 1 295.78 354.28 8.42 o 4 4 1 461.03 454.32 10.78 o 5 4 1 387.32 394.20 9.65 o 6 4 1 79.70 81.34 2.87 o 7 4 1 32.62 31.52 1.84 o 8 4 1 108.67 109.46 3.90 o -7 5 1 12.56 12.43 1.29 o -6 5 1 339.44 325.44 6.21 o -5 5 1 65.51 58.42 2.08 o -4 5 1 37.14 39.69 19.85 o -3 5 1 190.48 198.91 22.09 o -2 5 1 162.69 -31.76 103.57 o -1 5 1 146.97 -23.56 122.03 o 0 5 1 136.61 -62.11 124.22 o 1 5 1 1104.85 799.33 18.10 o 2 5 1 3.14 2.86 0.44 o 3 5 1 350.63 384.45 9.21 o 4 5 1 774.59 788.97 18.28 o 5 5 1 627.84 634.21 15.06 o 6 5 1 1.85 2.32 0.73 o 7 5 1 125.31 126.31 4.14 o 8 5 1 91.22 94.74 3.59 o -7 6 1 13.75 12.37 0.85 o -6 6 1 120.23 126.71 3.82 o -5 6 1 12.08 13.45 1.05 o -4 6 1 8.84 6.55 0.92 o -3 6 1 402.33 383.58 9.61 o -2 6 1 805.35 800.58 13.41 o -1 6 1 246.75 14.02 152.00 o 0 6 1 454.50 489.74 11.32 o 2 6 1 0.09 0.00 0.33 o 3 6 1 485.27 485.77 11.60 o 4 6 1 212.54 233.39 6.15 o 5 6 1 68.38 64.10 2.47 o 6 6 1 407.07 402.12 10.29 o 7 6 1 314.30 312.21 8.48 o -6 7 1 45.62 56.11 2.22 o -5 7 1 1.49 0.92 0.54 o -4 7 1 119.00 114.25 2.55 o -3 7 1 717.21 737.18 12.53 o -2 7 1 333.54 346.95 8.89 o -1 7 1 188.92 -39.56 174.38 o 0 7 1 190.84 204.92 5.14 o 1 7 1 508.03 -27.61 174.64 o 2 7 1 248.64 -68.43 156.94 o 3 7 1 179.92 181.48 5.03 o 4 7 1 94.95 90.96 3.12 o 5 7 1 1.35 2.20 0.79 o 6 7 1 340.72 342.72 9.16 o 7 7 1 97.60 101.96 3.87 o -5 8 1 1.00 1.25 1.12 o -4 8 1 84.72 96.56 2.34 o -3 8 1 88.50 94.86 2.28 o -2 8 1 39.07 41.04 1.57 o -1 8 1 536.76 574.92 12.44 o 0 8 1 93.64 -96.64 193.28 o 1 8 1 416.06 387.68 10.23 o 2 8 1 143.27 -58.21 200.60 o 3 8 1 237.61 -80.06 206.44 o 4 8 1 17.32 20.68 1.58 o 5 8 1 49.64 53.15 2.54 o 6 8 1 133.70 115.66 4.14 o -4 9 1 13.14 18.11 2.23 o -3 9 1 28.51 30.22 2.01 o -2 9 1 42.70 43.82 1.50 o -1 9 1 88.21 101.13 53.60 o 0 9 1 73.43 302.22 222.78 o 1 9 1 6.03 280.01 259.73 o 2 9 1 348.84 59.55 236.54 o 3 9 1 266.62 251.28 79.05 o 4 9 1 0.01 -0.59 2.88 o 5 9 1 78.15 80.79 3.35 o -3 10 1 5.49 2.30 1.32 o -2 10 1 24.58 23.44 2.13 o -1 10 1 144.37 166.22 3.55 o 0 10 1 24.92 367.21 267.64 o 1 10 1 55.74 228.51 264.16 o 2 10 1 115.38 122.03 56.69 o 3 10 1 78.88 84.01 34.52 o -2 -9 2 1.59 175.37 249.97 o -1 -9 2 89.90 95.26 2.56 o 0 -9 2 188.26 193.85 4.08 o 1 -9 2 4.75 5.12 0.80 o 2 -9 2 20.60 19.14 2.09 o 3 -9 2 46.76 50.98 1.90 o -4 -8 2 45.37 31.58 2.15 o -3 -8 2 62.63 56.67 3.38 o -2 -8 2 14.71 14.74 1.09 o -1 -8 2 104.76 -40.47 195.81 o 0 -8 2 98.99 104.23 2.52 o 1 -8 2 32.88 34.82 1.35 o 2 -8 2 18.86 16.64 1.08 o 3 -8 2 202.65 216.62 4.46 o 4 -8 2 49.26 48.88 1.75 o 5 -8 2 24.25 25.90 2.43 o -5 -7 2 20.71 13.33 1.63 o -4 -7 2 255.60 208.17 6.32 o -3 -7 2 146.04 134.96 11.34 o -2 -7 2 13.29 12.18 0.91 o -1 -7 2 97.17 103.20 2.47 o 0 -7 2 213.96 -78.74 172.10 o 1 -7 2 57.48 66.38 1.82 o 2 -7 2 40.04 39.09 1.37 o 3 -7 2 154.48 166.79 3.55 o 4 -7 2 31.16 32.53 2.15 o 5 -7 2 210.79 213.53 4.38 o 6 -7 2 75.14 79.74 2.29 o -6 -6 2 8.80 9.73 1.48 o -5 -6 2 317.24 292.75 8.21 o -4 -6 2 454.54 398.27 10.36 o -3 -6 2 12.82 14.86 0.97 o -2 -6 2 140.59 131.05 10.98 o -1 -6 2 587.58 608.67 10.49 o 0 -6 2 54.01 56.43 3.77 o 1 -6 2 112.92 115.35 10.80 o 2 -6 2 348.52 361.42 6.53 o 3 -6 2 0.69 0.21 0.46 o 4 -6 2 51.02 49.37 1.53 o 5 -6 2 185.77 187.26 3.86 o 6 -6 2 55.88 59.38 1.85 o 7 -6 2 10.28 10.58 1.24 o -6 -5 2 27.02 27.49 1.94 o -5 -5 2 332.98 308.69 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