#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:22:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181032 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211264.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_2211264_Fobs loop_ _publ_author_name 'Yu, Zong-Xue' 'Qi, Jun-Sheng' 'Liang, Ke-Zhong' 'Sun, Yu-Xi' _publ_section_title ; Bis[2-hydroxy-N'-(2-methoxybenzylidene)benzohydrazidato]zinc(II) ; _journal_coeditor_code AT2156 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3284 _journal_page_last m3286 _journal_volume 62 _journal_year 2006 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 10.3578 _cell_length_b 10.3578 _cell_length_c 25.6513 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file at2156Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P4(1)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.80 _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+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -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 1 1 0 1345.28 1988.30 49.19 o 0 2 0 1303.04 1206.89 27.45 o 1 2 0 11584.75 13435.69 211.13 o 2 2 0 7865.88 11061.98 245.92 o 1 3 0 1.34 7.09 1.48 o 2 3 0 457.31 589.29 10.09 o 3 3 0 1117.85 1031.41 24.23 o 0 4 0 1085.61 1536.39 35.39 o 1 4 0 20.66 71.57 2.24 o 2 4 0 7673.32 7681.54 126.65 o 3 4 0 4502.25 4474.16 74.38 o 4 4 0 189.88 145.99 5.42 o 1 5 0 1305.68 1574.56 25.89 o 2 5 0 1152.61 1324.19 22.03 o 3 5 0 231.49 175.44 5.07 o 4 5 0 1052.22 1048.52 17.98 o 5 5 0 2228.59 2083.52 53.19 o 0 6 0 2969.71 3445.74 78.37 o 1 6 0 4616.28 4518.77 72.22 o 2 6 0 3610.81 3828.66 61.42 o 3 6 0 7440.67 7587.28 125.74 o 4 6 0 191.30 225.48 5.90 o 5 6 0 553.29 514.90 16.97 o 6 6 0 8.16 7.78 4.81 o 1 7 0 14.42 21.02 2.80 o 2 7 0 5.24 10.33 2.41 o 3 7 0 1333.67 1251.07 22.53 o 4 7 0 31.30 22.95 3.22 o 5 7 0 1565.63 1480.56 31.51 o 6 7 0 137.77 146.05 6.56 o 7 7 0 2012.37 1873.78 55.97 o 0 8 0 365.53 407.61 12.63 o 1 8 0 5832.19 5934.35 104.06 o 2 8 0 194.09 210.73 6.61 o 3 8 0 687.06 661.39 14.51 o 4 8 0 28.78 36.74 4.72 o 5 8 0 69.74 58.31 4.88 o 6 8 0 535.52 510.15 13.84 o 7 8 0 217.45 216.95 10.58 o 8 8 0 7.26 13.80 6.70 o 1 9 0 2117.36 2089.55 38.48 o 2 9 0 125.72 136.04 5.48 o 3 9 0 358.80 359.40 10.74 o 4 9 0 328.72 334.51 10.38 o 5 9 0 355.06 386.49 12.44 o 6 9 0 2.52 9.99 4.68 o 7 9 0 1087.84 1053.60 26.48 o 8 9 0 2.76 13.36 5.47 o 9 9 0 165.83 205.11 16.03 o 0 10 0 588.50 548.63 20.12 o 1 10 0 260.41 251.52 9.29 o 2 10 0 414.75 391.85 14.92 o 3 10 0 187.57 208.49 9.71 o 4 10 0 184.94 193.28 9.59 o 5 10 0 5.66 -1.39 4.85 o 6 10 0 18.83 20.09 5.80 o 7 10 0 44.20 48.36 7.63 o 8 10 0 19.51 31.78 6.71 o 1 11 0 124.80 111.19 8.20 o 2 11 0 238.44 206.74 10.91 o 3 11 0 15.34 17.74 6.27 o 4 11 0 110.99 126.95 9.30 o 5 11 0 263.44 281.71 12.35 o 6 11 0 64.24 71.64 7.83 o 0 12 0 240.05 247.57 19.10 o 1 12 0 174.08 187.44 12.09 o 2 12 0 274.59 293.11 15.39 o 3 12 0 354.07 423.51 17.48 o 4 12 0 25.82 17.83 6.62 o 5 12 0 96.67 93.25 9.74 o 0 1 1 23803.80 27600.16 433.84 o 1 1 1 1147.65 1167.20 20.60 o -1 2 1 11249.15 12995.28 217.85 o 0 2 1 29172.37 34349.32 538.66 o 1 2 1 11988.38 13559.00 208.75 o 2 2 1 8.02 25.19 6.48 o -2 3 1 5075.03 5322.08 86.37 o -1 3 1 2068.10 1965.14 30.73 o 0 3 1 16168.25 21659.22 339.93 o 1 3 1 1968.72 1854.63 33.65 o 2 3 1 5385.33 5604.45 86.41 o 3 3 1 148.81 273.65 5.48 o -3 4 1 370.05 254.19 5.44 o -2 4 1 284.73 356.09 12.77 o -1 4 1 3001.51 3291.34 54.83 o 0 4 1 2233.93 2201.92 35.42 o 1 4 1 3387.16 3604.12 57.37 o 2 4 1 475.78 499.04 8.72 o 3 4 1 380.80 264.67 5.74 o 4 4 1 2175.41 2226.32 36.18 o -4 5 1 2312.95 2312.79 39.38 o -3 5 1 2444.28 2588.33 42.24 o -2 5 1 4083.09 4337.07 70.13 o -1 5 1 322.44 354.64 8.93 o 0 5 1 125.89 82.30 3.39 o 1 5 1 527.88 512.25 12.50 o 2 5 1 4222.19 4469.75 73.31 o 3 5 1 2255.85 2396.05 40.26 o 4 5 1 2281.53 2304.54 37.66 o 5 5 1 900.74 761.14 15.11 o -5 6 1 2585.68 2531.63 49.52 o -4 6 1 984.00 888.46 16.39 o -3 6 1 501.41 496.26 10.79 o -2 6 1 2589.06 2583.42 42.03 o -1 6 1 3354.24 3700.08 57.63 o 0 6 1 2917.22 2894.71 46.80 o 1 6 1 3082.08 3455.66 60.11 o 2 6 1 2609.31 2589.30 43.93 o 3 6 1 641.26 604.30 11.09 o 4 6 1 982.00 871.70 18.22 o 5 6 1 2811.01 2693.13 49.69 o 6 6 1 52.18 64.49 4.66 o -6 7 1 565.96 537.69 13.81 o -5 7 1 668.06 653.79 15.81 o -4 7 1 340.21 324.89 8.58 o -3 7 1 2333.61 2320.76 39.21 o -2 7 1 336.66 336.36 8.30 o -1 7 1 4385.32 4499.71 75.15 o 0 7 1 1502.55 1509.20 25.39 o 1 7 1 4391.78 4477.78 75.18 o 2 7 1 317.52 327.83 8.11 o 3 7 1 2254.70 2217.42 41.08 o 4 7 1 315.57 277.97 9.01 o 5 7 1 685.13 646.88 15.78 o 6 7 1 532.65 517.82 13.74 o 7 7 1 61.94 76.34 5.51 o -7 8 1 533.07 540.81 14.55 o -6 8 1 207.56 200.89 7.84 o -5 8 1 314.49 317.07 9.88 o -4 8 1 189.63 181.35 7.55 o -3 8 1 1153.18 1050.74 20.24 o -2 8 1 1095.40 1058.11 19.78 o -1 8 1 3.89 5.50 2.72 o 0 8 1 3248.88 3213.84 54.64 o 1 8 1 2.49 9.88 3.00 o 2 8 1 1109.89 1072.67 20.82 o 3 8 1 1097.73 995.87 22.73 o 4 8 1 293.75 271.97 8.40 o 5 8 1 311.06 310.10 9.87 o 6 8 1 181.33 171.50 7.60 o 7 8 1 508.39 509.92 14.38 o 8 8 1 123.80 111.07 6.94 o -8 9 1 472.10 490.45 15.55 o -7 9 1 17.43 24.92 5.56 o -6 9 1 599.37 594.50 17.27 o -5 9 1 63.12 78.80 6.10 o -4 9 1 29.48 24.12 4.49 o -3 9 1 84.16 77.88 5.62 o -2 9 1 490.98 473.83 11.57 o -1 9 1 1903.05 1876.78 37.59 o 0 9 1 302.29 312.02 9.19 o 1 9 1 2020.29 1974.62 37.78 o 2 9 1 452.32 437.59 11.18 o 3 9 1 44.52 53.26 4.83 o 4 9 1 5.36 4.36 3.75 o 5 9 1 47.86 55.44 5.27 o 6 9 1 653.72 633.08 16.27 o 7 9 1 27.17 27.78 5.26 o 8 9 1 455.26 471.17 16.78 o 9 9 1 45.66 66.74 10.24 o -8 10 1 51.89 68.08 8.07 o -7 10 1 298.07 338.04 13.69 o -6 10 1 185.24 184.81 10.05 o -5 10 1 55.52 66.29 10.60 o -4 10 1 80.38 72.09 6.94 o -3 10 1 428.53 402.27 16.05 o -2 10 1 564.33 569.94 18.17 o -1 10 1 1.38 -5.06 3.62 o 0 10 1 382.27 392.92 12.15 o 1 10 1 5.04 4.57 3.66 o 2 10 1 478.21 480.94 16.08 o 3 10 1 512.33 498.33 14.21 o 4 10 1 104.78 104.20 7.45 o 5 10 1 28.05 40.99 5.76 o 6 10 1 178.55 186.35 9.26 o 7 10 1 286.14 307.07 12.17 o 8 10 1 48.01 63.84 8.20 o -6 11 1 117.94 142.56 13.14 o -5 11 1 279.46 313.16 18.06 o -4 11 1 131.73 137.58 9.74 o -3 11 1 134.48 145.85 9.42 o -2 11 1 145.83 153.90 10.13 o -1 11 1 158.80 179.83 9.91 o 0 11 1 219.88 215.43 9.75 o 1 11 1 165.33 178.51 14.26 o 2 11 1 115.25 129.31 9.11 o 3 11 1 86.78 101.05 8.68 o 4 11 1 170.39 171.39 10.30 o 5 11 1 280.32 289.70 12.64 o 6 11 1 132.84 156.64 9.89 o -4 12 1 49.41 71.75 8.36 o -3 12 1 288.60 315.52 16.08 o -2 12 1 169.11 185.33 12.47 o -1 12 1 134.01 139.44 11.01 o 0 12 1 11.59 26.88 6.90 o 1 12 1 171.77 192.19 12.01 o 2 12 1 188.05 215.12 13.39 o 3 12 1 297.71 314.22 14.30 o 4 12 1 30.50 53.13 7.76 o 0 1 2 1922.77 2107.27 34.88 o 1 1 2 26345.23 29493.22 506.91 o -1 2 2 14951.04 17884.35 276.17 o 0 2 2 522.62 664.23 10.96 o 1 2 2 14474.17 17292.60 288.91 o 2 2 2 6414.58 7725.05 127.10 o -2 3 2 1619.32 1532.07 25.16 o -1 3 2 17406.59 20789.14 336.40 o 0 3 2 161.77 138.17 4.30 o 1 3 2 19365.32 22193.93 352.08 o 2 3 2 1514.77 1430.93 23.96 o 3 3 2 7299.69 7856.34 129.51 o -3 4 2 1932.83 2373.94 44.80 o -2 4 2 1369.02 1397.79 23.79 o -1 4 2 2003.19 2401.26 37.81 o 0 4 2 2958.68 3633.46 57.85 o 1 4 2 2118.00 2516.08 43.21 o 2 4 2 1340.51 1368.53 22.70 o 3 4 2 2268.01 2692.12 42.83 o 4 4 2 1354.46 1141.18 19.20 o -4 5 2 2671.12 2712.88 45.17 o -3 5 2 464.24 544.11 12.20 o -2 5 2 10120.77 10979.13 175.52 o -1 5 2 429.05 380.76 7.74 o 0 5 2 1303.75 931.06 15.84 o 1 5 2 576.89 503.09 9.06 o 2 5 2 10490.29 11279.39 175.53 o 3 5 2 639.17 683.24 11.31 o 4 5 2 2593.08 2613.88 43.14 o 5 5 2 165.47 151.79 4.92 o -5 6 2 182.27 185.62 7.67 o -4 6 2 1854.54 1768.90 33.06 o -3 6 2 2068.76 2202.06 35.11 o -2 6 2 119.91 147.22 4.49 o -1 6 2 587.69 636.74 11.11 o 0 6 2 44.09 46.32 2.58 o 1 6 2 578.33 629.40 12.06 o 2 6 2 200.37 213.61 6.30 o 3 6 2 1943.13 2057.79 36.55 o 4 6 2 1877.24 1859.64 35.01 o 5 6 2 185.81 172.73 6.10 o 6 6 2 3232.52 3164.36 63.54 o -6 7 2 107.58 119.18 7.07 o -5 7 2 58.97 60.41 4.61 o -4 7 2 957.16 807.42 15.14 o -3 7 2 331.35 332.76 7.75 o -2 7 2 3373.20 3311.18 51.90 o -1 7 2 1223.66 1368.33 21.79 o 0 7 2 4631.45 4550.15 76.16 o 1 7 2 1147.88 1279.98 24.85 o 2 7 2 3092.50 3071.94 56.74 o 3 7 2 315.96 309.87 8.07 o 4 7 2 881.24 741.35 17.89 o 5 7 2 72.87 67.36 4.81 o 6 7 2 94.03 95.27 5.70 o 7 7 2 175.96 175.02 7.44 o -7 8 2 75.26 76.63 6.44 o -6 8 2 963.80 946.68 21.80 o -5 8 2 4.22 -0.07 3.44 o -4 8 2 419.72 408.91 11.46 o -3 8 2 413.34 415.19 9.57 o -2 8 2 1344.65 1308.58 23.33 o -1 8 2 431.89 460.51 9.68 o 0 8 2 7.25 4.28 2.74 o 1 8 2 430.10 470.85 10.71 o 2 8 2 1283.73 1259.14 24.49 o 3 8 2 426.81 433.46 11.65 o 4 8 2 414.55 423.09 11.65 o 5 8 2 2.95 0.12 3.45 o 6 8 2 991.17 925.56 21.79 o 7 8 2 75.82 75.38 5.94 o 8 8 2 808.29 822.53 21.85 o -8 9 2 9.59 6.93 5.53 o -7 9 2 113.29 98.43 7.30 o -6 9 2 216.08 210.55 9.32 o -5 9 2 3.06 6.50 4.33 o -4 9 2 187.10 197.01 8.16 o -3 9 2 180.87 174.38 7.46 o -2 9 2 690.28 671.24 14.78 o -1 9 2 313.61 315.75 9.55 o 0 9 2 4786.91 4780.83 89.22 o 1 9 2 263.03 274.97 8.69 o 2 9 2 586.76 589.11 14.58 o 3 9 2 160.70 154.25 6.96 o 4 9 2 173.89 173.53 7.45 o 5 9 2 4.51 4.84 4.10 o 6 9 2 223.76 229.82 10.05 o 7 9 2 110.83 83.21 7.04 o 8 9 2 9.52 7.45 5.31 o 9 9 2 4.19 -1.37 6.12 o -8 10 2 351.90 393.35 17.81 o -7 10 2 14.79 26.47 6.46 o -6 10 2 672.78 630.90 19.80 o -5 10 2 230.21 233.01 10.83 o -4 10 2 83.99 95.03 7.45 o -3 10 2 10.18 5.17 5.09 o -2 10 2 130.55 122.85 6.87 o -1 10 2 427.42 409.38 12.48 o 0 10 2 15.52 17.01 3.97 o 1 10 2 404.98 398.82 12.56 o 2 10 2 149.51 152.73 7.40 o 3 10 2 2.66 6.11 4.58 o 4 10 2 111.10 120.90 7.19 o 5 10 2 237.24 246.97 10.10 o 6 10 2 646.51 642.12 18.32 o 7 10 2 18.39 21.97 5.88 o 8 10 2 383.47 416.49 15.80 o -6 11 2 39.52 39.72 6.95 o -5 11 2 34.25 38.56 7.88 o -4 11 2 249.51 273.94 12.90 o -3 11 2 533.84 511.30 18.75 o -2 11 2 141.26 157.60 14.25 o -1 11 2 506.79 508.85 15.53 o 0 11 2 644.41 684.51 21.95 o 1 11 2 411.48 413.86 16.56 o 2 11 2 219.37 237.18 11.34 o 3 11 2 572.12 561.17 19.24 o 4 11 2 244.63 257.30 11.66 o 5 11 2 47.59 54.88 7.14 o 6 11 2 43.05 51.26 7.26 o -4 12 2 218.40 251.09 13.11 o -3 12 2 172.28 191.59 12.59 o -2 12 2 10.52 14.73 6.57 o -1 12 2 19.37 10.33 7.55 o 0 12 2 23.48 27.75 7.06 o 1 12 2 24.11 29.38 7.16 o 2 12 2 18.54 17.84 6.55 o 3 12 2 180.19 183.84 11.31 o 4 12 2 232.55 248.24 12.95 o 0 1 3 19686.24 23333.27 382.66 o 1 1 3 2969.79 3687.70 60.86 o -1 2 3 15436.31 19283.22 312.13 o 0 2 3 250.04 316.90 5.85 o 1 2 3 17153.16 20741.78 361.11 o 2 2 3 11396.22 14230.14 273.76 o -2 3 3 6057.31 6522.09 106.84 o -1 3 3 6694.83 7338.53 114.91 o 0 3 3 5484.01 5897.40 93.11 o 1 3 3 6651.08 7255.62 120.18 o 2 3 3 5900.36 6428.77 106.82 o 3 3 3 10637.00 12025.38 207.35 o -3 4 3 1243.63 1262.04 21.80 o -2 4 3 1302.13 1179.33 19.79 o -1 4 3 565.74 543.95 9.93 o 0 4 3 6870.57 7251.59 114.53 o 1 4 3 361.47 398.80 15.48 o 2 4 3 1195.69 1090.21 18.80 o 3 4 3 1206.91 1232.23 22.83 o 4 4 3 3171.88 3315.16 58.45 o -4 5 3 1676.45 1595.64 29.82 o -3 5 3 1962.46 2105.61 37.88 o -2 5 3 2097.29 2156.90 38.16 o -1 5 3 837.91 815.17 14.39 o 0 5 3 1855.41 1888.20 30.80 o 1 5 3 1014.72 961.07 16.68 o 2 5 3 2315.21 2348.23 38.24 o 3 5 3 2214.04 2336.81 36.30 o 4 5 3 1759.71 1670.09 29.90 o 5 5 3 1001.09 920.44 17.91 o -5 6 3 1161.05 1047.86 20.95 o -4 6 3 2472.99 2543.83 47.62 o -3 6 3 254.61 295.32 7.64 o -2 6 3 1762.18 1685.71 27.45 o -1 6 3 970.45 967.05 15.79 o 0 6 3 820.41 684.95 12.32 o 1 6 3 908.98 926.26 18.03 o 2 6 3 1671.75 1611.25 28.64 o 3 6 3 374.09 400.88 7.91 o 4 6 3 2486.01 2494.03 47.66 o 5 6 3 1079.04 974.67 20.85 o 6 6 3 258.27 234.12 7.49 o -6 7 3 1270.02 1258.89 28.41 o -5 7 3 90.94 93.12 4.81 o -4 7 3 531.33 516.37 11.25 o -3 7 3 273.48 285.90 7.79 o -2 7 3 103.40 114.04 4.26 o -1 7 3 3087.87 3040.29 47.64 o 0 7 3 240.34 244.58 6.08 o 1 7 3 3207.32 3081.68 54.48 o 2 7 3 66.75 84.30 3.77 o 3 7 3 442.07 417.27 11.24 o 4 7 3 615.31 580.02 13.80 o 5 7 3 47.83 52.12 4.61 o 6 7 3 1397.31 1356.83 28.65 o 7 7 3 43.30 57.39 5.15 o -7 8 3 738.66 711.66 19.67 o -6 8 3 46.11 41.50 5.33 o -5 8 3 91.55 101.46 7.10 o -4 8 3 178.77 173.75 6.81 o -3 8 3 838.56 841.87 18.03 o -2 8 3 2214.69 2170.62 38.44 o -1 8 3 1395.25 1394.43 29.42 o 0 8 3 1726.14 1720.82 30.39 o 1 8 3 1387.80 1416.30 26.50 o 2 8 3 2095.24 2023.82 38.36 o 3 8 3 1003.73 981.78 20.80 o 4 8 3 198.02 172.36 6.96 o 5 8 3 121.63 119.28 6.15 o 6 8 3 70.03 65.43 5.34 o 7 8 3 804.40 758.54 18.55 o 8 8 3 34.61 28.53 5.53 o -8 9 3 101.40 124.31 9.09 o -7 9 3 136.64 132.99 11.84 o -6 9 3 491.43 489.34 15.57 o -5 9 3 177.74 180.71 9.04 o -4 9 3 263.03 247.41 10.05 o -3 9 3 554.39 527.37 13.39 o -2 9 3 421.86 414.53 11.61 o -1 9 3 1039.75 1040.75 21.01 o 0 9 3 2.75 2.08 3.29 o 1 9 3 924.77 927.95 20.72 o 2 9 3 419.58 429.84 12.87 o 3 9 3 500.03 489.12 13.54 o 4 9 3 229.31 224.64 8.50 o 5 9 3 161.53 160.82 7.48 o 6 9 3 404.13 404.99 12.84 o 7 9 3 122.94 124.40 7.30 o 8 9 3 99.82 131.72 8.38 o 9 9 3 11.30 15.25 6.46 o -8 10 3 29.14 35.27 7.45 o -7 10 3 541.53 532.09 18.38 o -6 10 3 146.43 143.38 9.13 o -5 10 3 457.82 477.62 15.82 o -4 10 3 135.77 139.27 8.34 o -3 10 3 117.51 118.06 8.32 o -2 10 3 648.78 640.31 17.38 o -1 10 3 86.57 88.76 6.11 o 0 10 3 4.96 10.37 3.90 o 1 10 3 106.21 106.72 6.47 o 2 10 3 690.57 667.74 16.68 o 3 10 3 108.41 106.54 6.47 o 4 10 3 118.93 127.64 7.56 o 5 10 3 415.95 444.86 13.45 o 6 10 3 133.69 136.67 8.22 o 7 10 3 559.91 588.26 22.31 o 8 10 3 17.93 29.22 6.99 o -6 11 3 109.01 125.36 9.93 o -5 11 3 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