#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/83/2218310.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_2218310_Fobs loop_ _publ_author_name 'Zhou, Xiang-Rong' 'Li, Zhong-Shu' 'Zhang, Lei' 'Zhou, Zhi-Hong' _publ_section_title ; Bis{\m-2-[2-(2-pyridyl)ethyliminomethyl]phenolato}bis[azidozinc(II)] ; _journal_coeditor_code BQ2072 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m791 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.664 _cell_angle_gamma 90.000 _cell_length_a 9.5228 _cell_length_b 9.4660 _cell_length_c 15.8532 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bq2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 144.61 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 5785.35 5926.02 146.47 o 3 0 0 5555.86 6732.82 429.28 o 4 0 0 5908.56 6237.68 234.33 o 5 0 0 7429.30 7651.90 1856.52 o 6 0 0 1797.38 1668.63 114.85 o 7 0 0 59.91 93.80 66.43 o 8 0 0 11.18 57.54 31.32 o 9 0 0 1390.21 1344.96 142.24 o 10 0 0 250.56 279.03 81.52 o 11 0 0 106.14 174.40 71.99 o 1 1 0 2337.46 2173.00 33.32 o 2 1 0 14349.65 15058.17 324.60 o 3 1 0 844.18 758.82 42.56 o 4 1 0 533.77 455.90 49.93 o 5 1 0 738.98 705.08 45.93 o 6 1 0 432.06 406.92 39.92 o 7 1 0 678.17 630.26 71.70 o 8 1 0 16.22 19.99 31.90 o 9 1 0 0.26 51.51 25.57 o 10 1 0 7.78 42.72 26.28 o 11 1 0 34.81 58.24 59.37 o 0 2 0 5081.73 5341.95 131.98 o 1 2 0 174.11 186.83 15.40 o 2 2 0 166.97 159.05 11.31 o 3 2 0 1010.54 1001.53 37.02 o 4 2 0 895.07 825.01 52.37 o 5 2 0 2024.69 1699.39 87.39 o 6 2 0 814.60 821.53 43.37 o 7 2 0 34.55 34.62 14.45 o 8 2 0 679.80 558.90 49.14 o 9 2 0 866.50 805.72 74.66 o 10 2 0 95.76 93.36 47.86 o 1 3 0 386.86 430.75 24.15 o 2 3 0 4198.56 4102.00 86.14 o 3 3 0 8507.35 8786.53 179.27 o 4 3 0 3079.14 3424.13 96.36 o 5 3 0 226.69 246.78 28.08 o 6 3 0 2083.88 1971.68 95.41 o 7 3 0 2548.21 2390.66 185.99 o 8 3 0 275.45 272.87 41.78 o 9 3 0 0.93 43.11 20.44 o 10 3 0 71.99 84.73 36.74 o 0 4 0 321.86 379.95 32.72 o 1 4 0 76.02 87.49 13.70 o 2 4 0 5.27 33.90 13.89 o 3 4 0 2.80 18.76 17.78 o 4 4 0 112.33 118.56 18.71 o 5 4 0 59.93 63.07 14.36 o 6 4 0 87.95 99.07 21.14 o 7 4 0 0.86 62.04 22.79 o 8 4 0 101.16 85.69 27.25 o 9 4 0 97.19 144.18 37.96 o 10 4 0 18.84 0.00 53.08 o 1 5 0 879.76 863.71 47.85 o 2 5 0 836.97 889.81 55.95 o 3 5 0 1913.43 1979.89 92.82 o 4 5 0 168.44 98.41 28.20 o 5 5 0 1371.96 1450.28 84.35 o 6 5 0 532.39 528.59 40.75 o 7 5 0 5.07 28.90 29.20 o 8 5 0 32.48 45.81 33.74 o 9 5 0 59.27 63.96 61.10 o 0 6 0 454.05 483.86 62.47 o 1 6 0 2277.37 2252.10 85.36 o 2 6 0 104.80 63.69 29.23 o 3 6 0 1121.94 1112.42 58.32 o 4 6 0 1175.28 1163.38 100.13 o 5 6 0 277.42 332.79 32.23 o 6 6 0 202.54 217.74 46.75 o 7 6 0 9.23 5.86 41.06 o 8 6 0 203.11 275.21 51.42 o 9 6 0 174.55 172.87 49.01 o 1 7 0 128.09 113.17 25.75 o 2 7 0 117.29 91.16 26.71 o 3 7 0 0.50 0.00 25.49 o 4 7 0 95.72 55.89 21.97 o 5 7 0 79.97 39.88 22.67 o 6 7 0 1.21 9.42 20.14 o 7 7 0 32.95 0.00 22.14 o 8 7 0 46.80 71.04 43.72 o 0 8 0 914.41 1053.93 107.61 o 1 8 0 1029.73 1080.12 86.63 o 2 8 0 102.27 65.09 40.83 o 3 8 0 215.72 196.15 37.95 o 4 8 0 395.58 430.55 53.14 o 5 8 0 377.55 294.03 54.63 o 6 8 0 261.18 286.17 59.06 o 7 8 0 1.36 0.00 23.23 o 1 9 0 480.07 511.07 107.81 o 2 9 0 959.00 1138.70 96.16 o 3 9 0 667.70 741.33 74.41 o 4 9 0 166.23 113.93 32.80 o 5 9 0 18.93 51.84 28.33 o 6 9 0 176.43 146.37 46.00 o 0 10 0 7.33 57.59 48.97 o 1 10 0 0.35 117.78 52.12 o 2 10 0 176.40 202.13 46.36 o 3 10 0 87.52 20.53 29.80 o 4 10 0 20.17 14.85 16.69 o 5 10 0 95.63 74.82 30.90 o 1 11 0 55.10 22.72 36.89 o 2 11 0 240.98 144.11 65.01 o -11 1 1 15.36 13.17 27.03 o -10 1 1 210.39 245.07 60.51 o -9 1 1 965.96 943.52 99.47 o -8 1 1 140.82 156.34 43.48 o -7 1 1 81.51 52.72 28.69 o -6 1 1 576.11 583.20 49.18 o -5 1 1 2402.50 2386.29 70.05 o -4 1 1 9787.37 10713.77 217.44 o -3 1 1 1276.11 1141.14 27.55 o -2 1 1 17.32 30.07 9.83 o -1 1 1 6723.71 6475.11 104.96 o 1 1 1 1909.01 1892.27 34.53 o 3 1 1 214.35 214.30 17.54 o 4 1 1 3322.41 2789.13 146.65 o 5 1 1 3815.73 3842.50 108.44 o 6 1 1 1279.00 1210.07 57.92 o 7 1 1 1762.90 1865.52 147.77 o 8 1 1 116.08 77.10 36.21 o 9 1 1 1172.49 1379.77 136.84 o 10 1 1 369.71 445.52 62.14 o -11 2 1 195.02 196.95 129.98 o -10 2 1 91.00 102.48 45.76 o -9 2 1 7.01 43.23 21.48 o -8 2 1 549.08 508.30 55.41 o -7 2 1 1247.97 1306.81 62.02 o -6 2 1 1403.81 1340.97 61.62 o -5 2 1 878.05 747.80 41.92 o -4 2 1 199.97 227.43 26.63 o -3 2 1 1380.30 1293.34 39.92 o -2 2 1 10202.30 10099.51 173.94 o -1 2 1 46.70 45.33 14.20 o 0 2 1 6843.83 7271.60 126.30 o 1 2 1 4261.07 4441.07 84.34 o 2 2 1 1082.68 935.28 139.03 o 4 2 1 3229.94 3464.01 108.03 o 5 2 1 79.99 93.58 16.76 o 6 2 1 190.22 156.76 35.06 o 7 2 1 907.79 867.65 51.18 o 8 2 1 131.95 88.79 27.69 o 9 2 1 148.45 122.28 55.63 o 10 2 1 4.79 33.30 64.05 o -10 3 1 15.72 32.67 45.36 o -9 3 1 136.04 99.93 32.64 o -8 3 1 0.36 7.03 17.97 o -7 3 1 29.29 10.43 18.13 o -6 3 1 24.60 34.04 16.23 o -5 3 1 200.92 179.15 24.64 o -4 3 1 44.62 50.09 17.21 o -3 3 1 69.70 76.07 11.51 o -2 3 1 270.82 255.63 22.44 o -1 3 1 126.13 146.27 11.94 o 0 3 1 974.34 921.54 49.93 o 1 3 1 3137.81 3152.46 70.87 o 2 3 1 24.12 28.77 9.03 o 4 3 1 514.72 606.05 52.84 o 5 3 1 517.89 496.99 41.52 o 6 3 1 56.97 43.74 19.42 o 7 3 1 0.10 11.94 22.14 o 8 3 1 364.10 357.57 55.25 o 9 3 1 17.71 2.03 21.51 o 10 3 1 20.00 0.00 19.87 o -10 4 1 200.54 233.48 56.47 o -9 4 1 25.37 29.42 43.58 o -8 4 1 57.55 102.49 29.26 o -7 4 1 398.12 532.48 56.81 o -6 4 1 1763.33 1769.54 100.80 o -5 4 1 542.12 519.16 43.78 o -4 4 1 12.23 9.45 15.12 o -3 4 1 862.80 749.88 51.79 o -2 4 1 2970.02 2775.83 95.61 o -1 4 1 3710.82 3876.72 95.01 o 0 4 1 100.10 116.50 18.18 o 1 4 1 3557.07 3665.55 80.42 o 2 4 1 2272.30 2263.49 67.87 o 3 4 1 7909.98 8298.91 220.12 o 4 4 1 1235.73 1085.17 50.19 o 5 4 1 21.76 26.88 25.61 o 6 4 1 1164.21 1332.32 69.07 o 7 4 1 1341.68 1465.95 116.73 o 8 4 1 427.81 445.90 49.67 o 9 4 1 141.44 124.33 34.52 o 10 4 1 0.67 28.05 35.79 o -10 5 1 113.53 160.42 50.67 o -9 5 1 136.27 126.10 57.26 o -8 5 1 381.79 433.17 69.30 o -7 5 1 54.42 83.19 29.43 o -6 5 1 42.78 39.52 49.46 o -5 5 1 623.39 659.23 57.96 o -4 5 1 2280.36 2218.82 100.27 o -3 5 1 583.34 670.80 44.16 o -2 5 1 948.48 1022.80 69.38 o -1 5 1 244.15 243.12 28.14 o 0 5 1 3102.73 3434.37 130.91 o 1 5 1 4661.40 4787.66 131.26 o 2 5 1 312.11 343.37 29.62 o 3 5 1 187.13 225.47 28.62 o 4 5 1 149.82 100.73 23.94 o 5 5 1 1484.07 1426.97 122.81 o 6 5 1 163.76 132.40 30.78 o 7 5 1 20.80 56.94 27.66 o 8 5 1 10.63 11.51 17.29 o 9 5 1 33.10 14.58 29.77 o -9 6 1 26.53 14.47 23.90 o -8 6 1 22.10 47.26 30.81 o -7 6 1 196.06 109.41 47.59 o -6 6 1 36.20 26.25 31.03 o -5 6 1 177.11 127.13 27.82 o -4 6 1 66.60 73.22 36.10 o -3 6 1 4.33 16.32 16.53 o -2 6 1 100.55 106.69 27.41 o -1 6 1 461.52 490.29 44.00 o 0 6 1 193.77 234.34 26.88 o 1 6 1 388.66 395.25 34.99 o 2 6 1 307.69 287.08 37.80 o 3 6 1 9.22 60.67 16.20 o 4 6 1 536.44 446.65 52.88 o 5 6 1 70.09 70.67 24.20 o 6 6 1 60.52 87.12 27.49 o 7 6 1 10.90 28.64 38.93 o 8 6 1 77.27 71.29 32.32 o 9 6 1 15.09 31.32 27.71 o -8 7 1 610.26 584.14 110.45 o -7 7 1 106.50 153.70 43.02 o -6 7 1 428.48 472.33 84.01 o -5 7 1 727.75 707.38 65.82 o -4 7 1 356.78 394.13 57.75 o -3 7 1 829.00 981.90 70.87 o -2 7 1 36.62 33.03 40.26 o -1 7 1 213.29 195.27 29.08 o 0 7 1 1600.91 1687.82 70.45 o 1 7 1 2394.67 2475.92 100.05 o 2 7 1 441.85 342.94 67.20 o 3 7 1 7.69 2.20 33.58 o 4 7 1 209.82 145.21 32.04 o 5 7 1 621.55 693.96 75.18 o 6 7 1 1188.87 1310.56 129.34 o 7 7 1 34.96 39.68 29.96 o 8 7 1 44.75 75.34 59.74 o -7 8 1 346.73 441.57 104.53 o -6 8 1 487.24 439.87 77.88 o -5 8 1 38.93 34.15 19.65 o -4 8 1 55.81 60.77 38.71 o -3 8 1 854.94 940.16 76.00 o -2 8 1 1239.45 1346.96 123.80 o -1 8 1 474.86 535.13 51.36 o 0 8 1 0.61 21.61 17.47 o 1 8 1 100.99 123.26 30.50 o 2 8 1 228.03 236.91 38.97 o 3 8 1 231.79 206.58 37.71 o 4 8 1 193.97 194.17 40.69 o 5 8 1 49.66 86.41 33.99 o 6 8 1 22.74 11.46 16.12 o 7 8 1 214.22 204.92 54.13 o -6 9 1 1.64 0.00 41.35 o -5 9 1 12.62 43.99 25.61 o -4 9 1 15.93 36.36 21.98 o -3 9 1 399.36 382.60 56.55 o -2 9 1 102.83 63.11 32.66 o -1 9 1 0.62 13.54 30.61 o 0 9 1 112.26 16.66 36.86 o 1 9 1 217.78 193.89 40.06 o 2 9 1 22.38 27.08 17.49 o 3 9 1 0.05 0.00 24.24 o 4 9 1 11.92 0.00 20.19 o 5 9 1 0.83 23.78 21.40 o 6 9 1 35.40 53.17 32.81 o -5 10 1 203.22 208.80 55.96 o -4 10 1 0.50 73.75 40.48 o -3 10 1 418.87 489.86 81.36 o -2 10 1 479.13 645.48 102.75 o -1 10 1 704.12 555.96 115.28 o 0 10 1 48.56 71.16 28.13 o 1 10 1 247.08 290.89 46.76 o 2 10 1 679.08 726.79 114.76 o 3 10 1 227.05 151.18 73.74 o 4 10 1 256.37 255.37 59.65 o -2 11 1 40.52 32.68 36.60 o -1 11 1 22.52 17.44 26.55 o 0 11 1 172.95 166.64 47.71 o 1 11 1 141.42 197.69 52.32 o 2 11 1 105.36 49.13 44.63 o -11 0 2 0.79 8.43 30.12 o -10 0 2 123.73 146.02 59.65 o -9 0 2 913.50 871.61 120.22 o -8 0 2 1889.16 1890.71 388.81 o -7 0 2 1141.01 1058.80 90.30 o -6 0 2 179.55 171.16 140.87 o -5 0 2 4974.47 5471.31 275.76 o -4 0 2 12530.45 14213.90 495.59 o -3 0 2 2135.71 2107.85 119.60 o -2 0 2 2314.44 2169.27 66.09 o -1 0 2 1953.62 1908.04 72.53 o 1 0 2 11756.68 10691.86 298.91 o 2 0 2 2410.79 2750.95 126.71 o 3 0 2 165.28 207.53 25.32 o 4 0 2 758.84 802.79 151.71 o 5 0 2 2667.53 2500.79 266.03 o 6 0 2 3469.92 3668.95 963.23 o 7 0 2 253.49 319.97 62.52 o 8 0 2 802.31 722.30 78.32 o 9 0 2 306.13 316.51 55.85 o 10 0 2 323.67 297.06 67.02 o -11 1 2 84.52 103.73 34.27 o -10 1 2 85.69 76.25 30.15 o -9 1 2 5.23 0.00 22.69 o -8 1 2 86.21 63.42 25.95 o -7 1 2 388.99 328.98 34.47 o -6 1 2 1252.71 1251.34 66.08 o -5 1 2 575.09 541.57 31.66 o -4 1 2 203.60 215.36 16.57 o -3 1 2 194.13 162.79 12.05 o -1 1 2 13667.40 13711.28 249.90 o 0 1 2 4937.63 4612.73 80.51 o 1 1 2 61.29 72.10 7.56 o 2 1 2 4980.06 5167.68 119.35 o 3 1 2 951.86 944.02 40.40 o 4 1 2 512.15 532.86 32.11 o 5 1 2 39.72 68.22 19.79 o 6 1 2 62.24 72.61 25.03 o 7 1 2 19.37 36.82 20.07 o 8 1 2 9.57 37.14 20.09 o 9 1 2 3.32 33.70 19.55 o 10 1 2 24.05 50.12 23.00 o -11 2 2 12.02 7.25 32.54 o -10 2 2 86.63 115.41 36.02 o -9 2 2 12.37 22.02 18.36 o -8 2 2 112.15 94.27 34.04 o -7 2 2 205.48 203.25 28.71 o -6 2 2 200.39 175.85 28.98 o -5 2 2 2213.58 2083.13 65.14 o -4 2 2 750.46 740.88 55.10 o -3 2 2 7.31 8.02 13.18 o -2 2 2 2648.10 2508.69 50.40 o -1 2 2 20910.83 19927.11 649.09 o 0 2 2 7542.63 7541.99 151.88 o 1 2 2 1382.88 1367.77 46.40 o 2 2 2 16.35 11.58 7.44 o 3 2 2 476.46 437.81 27.48 o 4 2 2 286.09 304.32 30.01 o 5 2 2 1702.55 1816.14 70.81 o 6 2 2 1138.68 1168.36 56.82 o 7 2 2 1141.01 1136.67 57.12 o 8 2 2 62.36 68.10 18.92 o 9 2 2 116.43 92.17 25.72 o 10 2 2 240.07 98.51 70.22 o -10 3 2 416.58 408.68 57.80 o -9 3 2 136.75 133.46 31.93 o -8 3 2 14.41 6.87 21.73 o -7 3 2 910.59 828.11 51.01 o -6 3 2 3840.85 4091.38 195.72 o -5 3 2 741.47 676.27 46.93 o -4 3 2 1131.99 1198.88 59.61 o -3 3 2 595.07 525.35 32.78 o -2 3 2 4535.39 4321.78 90.34 o -1 3 2 5438.84 5267.95 118.36 o 0 3 2 887.30 772.16 69.97 o 1 3 2 188.25 161.60 27.00 o 2 3 2 950.86 805.99 47.18 o 3 3 2 9074.77 9293.15 271.78 o 4 3 2 1085.53 886.62 48.12 o 5 3 2 868.09 857.18 58.58 o 6 3 2 82.64 96.76 24.13 o 7 3 2 737.09 753.07 65.10 o 8 3 2 983.64 1121.51 101.16 o 9 3 2 364.49 368.92 52.36 o 10 3 2 35.88 25.92 29.33 o -10 4 2 16.43 74.30 62.37 o -9 4 2 67.03 32.06 27.66 o -8 4 2 558.92 485.83 53.43 o -7 4 2 0.32 60.74 26.03 o -6 4 2 0.53 48.98 19.06 o -5 4 2 134.48 142.27 34.48 o -4 4 2 668.72 645.34 33.96 o -3 4 2 354.63 362.59 33.29 o -2 4 2 1.11 0.00 14.41 o -1 4 2 767.04 758.44 42.90 o 0 4 2 46.03 26.32 10.85 o 1 4 2 2056.33 2143.29 64.91 o 2 4 2 521.32 543.42 37.31 o 3 4 2 1187.60 1365.25 72.44 o 4 4 2 75.89 64.34 21.22 o 5 4 2 219.91 193.73 28.24 o 6 4 2 267.79 264.87 34.14 o 7 4 2 240.30 272.40 33.38 o 8 4 2 35.88 79.19 22.59 o 9 4 2 55.22 78.04 22.25 o 10 4 2 5.30 22.36 33.83 o -10 5 2 136.59 115.89 42.01 o -9 5 2 140.99 42.81 34.72 o -8 5 2 18.08 1.44 25.78 o -7 5 2 127.26 82.17 31.46 o -6 5 2 822.87 754.84 54.01 o -5 5 2 1213.38 1097.16 110.52 o -4 5 2 106.07 78.55 18.97 o -3 5 2 1124.95 1117.19 69.29 o -2 5 2 1488.69 1515.10 74.53 o -1 5 2 753.84 742.27 39.68 o 0 5 2 1244.12 1267.97 63.47 o 1 5 2 238.13 272.99 32.39 o 2 5 2 248.70 233.73 24.20 o 3 5 2 3455.03 3611.44 132.50 o 4 5 2 1239.07 1216.16 55.98 o 5 5 2 43.33 64.69 16.63 o 6 5 2 98.92 112.67 29.60 o 7 5 2 47.03 72.74 27.94 o 8 5 2 95.96 92.81 64.17 o 9 5 2 131.20 120.74 43.12 o -9 6 2 226.51 173.29 40.10 o -8 6 2 564.68 579.46 85.56 o -7 6 2 157.31 184.30 49.51 o -6 6 2 118.48 96.25 30.49 o -5 6 2 209.14 178.84 40.20 o -4 6 2 1639.93 1623.11 82.26 o -3 6 2 2515.23 2399.32 140.19 o -2 6 2 982.32 1004.08 54.21 o -1 6 2 4.80 38.82 15.05 o 0 6 2 1608.43 1695.72 77.77 o 1 6 2 4295.72 4581.89 214.09 o 2 6 2 1895.66 1903.37 79.48 o 3 6 2 182.87 174.44 31.12 o 4 6 2 458.64 414.10 35.49 o 5 6 2 1044.69 1097.15 98.55 o 6 6 2 395.86 400.07 57.99 o 7 6 2 315.99 307.40 51.07 o 8 6 2 112.96 121.36 39.68 o 9 6 2 77.25 82.81 38.85 o -8 7 2 4.04 0.00 42.02 o -7 7 2 14.46 17.00 80.96 o -6 7 2 2.53 16.06 21.34 o -5 7 2 20.66 0.00 36.04 o -4 7 2 236.55 239.96 44.18 o -3 7 2 75.89 125.71 35.23 o -2 7 2 206.84 273.26 44.90 o -1 7 2 60.53 75.20 26.97 o 0 7 2 12.99 2.92 14.50 o 1 7 2 7.77 5.71 14.36 o 2 7 2 99.34 140.71 30.85 o 3 7 2 265.99 289.54 40.88 o 4 7 2 19.90 27.22 16.14 o 5 7 2 92.83 83.61 15.62 o 6 7 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