#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/81/2218161.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_2218161_Fobs loop_ _publ_author_name 'Cui, Hong' 'Li, Wen-Juan' 'Tao, Ruo-Jie' _publ_section_title ; Bis(\m-2,2'-oxydibenzoato-\k^4^O,O':O'',O''')bis[(4,4'-dimethyl-2,2'-bipyridine-\k^2^N,N')zinc(II)] dihydrate ; _journal_coeditor_code HY2127 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m697 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 68.413 _cell_angle_beta 66.721 _cell_angle_gamma 78.348 _cell_length_a 10.4245 _cell_length_b 10.8661 _cell_length_c 11.9604 _exptl_crystal_F_000 540.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hy2127Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 154.98 _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 1 0 0 19.42 0.00 1.59 o 2 0 0 11387.36 11915.01 298.81 o 3 0 0 9105.78 9645.90 182.73 o 4 0 0 376.35 382.96 19.86 o 5 0 0 8808.08 9491.87 277.11 o 6 0 0 100.62 109.36 13.53 o 7 0 0 621.56 683.14 35.56 o 8 0 0 974.23 1033.90 48.14 o 9 0 0 31.67 29.97 8.70 o 10 0 0 363.34 414.08 37.68 o 11 0 0 25.71 43.51 21.77 o -11 1 0 87.16 106.26 22.60 o -10 1 0 180.11 206.67 27.37 o -9 1 0 292.42 311.05 33.03 o -8 1 0 460.83 450.49 37.21 o -7 1 0 426.03 443.52 26.73 o -6 1 0 1516.60 1439.82 55.39 o -5 1 0 1213.34 1073.52 28.21 o -4 1 0 11117.34 12185.95 232.19 o -3 1 0 551.36 552.26 15.47 o -2 1 0 24018.87 25591.08 480.41 o -1 1 0 1040.18 1178.19 28.55 o 0 1 0 6347.71 6609.96 101.04 o 1 1 0 1556.48 1715.10 51.26 o 2 1 0 194.30 205.12 10.41 o 3 1 0 3511.22 3428.63 103.11 o 4 1 0 52.21 46.10 6.89 o 5 1 0 1590.25 1670.04 58.75 o 6 1 0 886.85 818.43 37.26 o 7 1 0 0.41 6.48 9.74 o 8 1 0 573.22 559.34 32.51 o 9 1 0 125.47 115.77 16.09 o 10 1 0 0.35 23.84 15.86 o 11 1 0 230.11 208.53 30.86 o -11 2 0 110.99 90.51 26.70 o -10 2 0 220.08 252.37 29.23 o -9 2 0 326.12 305.93 30.45 o -8 2 0 1338.29 1279.10 65.23 o -7 2 0 12.41 16.45 8.00 o -6 2 0 2187.56 2162.23 91.07 o -5 2 0 824.02 879.40 26.44 o -4 2 0 4641.89 5147.75 189.33 o -3 2 0 4372.57 4274.96 86.72 o -2 2 0 2427.58 2706.07 43.55 o -1 2 0 6879.26 7539.42 113.63 o 0 2 0 5100.21 5704.05 100.23 o 1 2 0 4034.48 4000.92 77.45 o 2 2 0 994.18 947.96 31.87 o 3 2 0 87.14 96.68 7.95 o 4 2 0 3908.72 3900.43 118.79 o 5 2 0 2861.07 2858.45 92.24 o 6 2 0 92.30 89.58 12.47 o 7 2 0 538.27 556.01 31.01 o 8 2 0 38.72 53.58 10.87 o 9 2 0 189.43 204.57 20.74 o 10 2 0 184.91 189.21 20.43 o 11 2 0 75.94 86.50 25.19 o -11 3 0 0.04 9.92 20.48 o -10 3 0 577.86 549.99 47.33 o -9 3 0 250.92 279.10 32.31 o -8 3 0 59.89 58.84 9.02 o -7 3 0 854.86 856.52 29.78 o -6 3 0 249.46 259.89 28.41 o -5 3 0 2882.01 2627.42 60.79 o -4 3 0 163.26 176.36 13.62 o -3 3 0 484.23 486.35 11.94 o -2 3 0 2714.45 2973.62 50.24 o -1 3 0 32.30 45.80 4.65 o 0 3 0 1909.51 1693.13 41.22 o 1 3 0 2615.16 2563.20 41.29 o 2 3 0 40.90 42.56 4.12 o 3 3 0 427.67 404.11 18.33 o 4 3 0 36.61 48.78 7.64 o 5 3 0 339.36 303.89 19.76 o 6 3 0 671.78 606.96 30.14 o 7 3 0 96.46 103.66 13.22 o 8 3 0 115.77 123.26 16.06 o 9 3 0 2.28 0.00 12.60 o 10 3 0 320.94 323.98 26.21 o 11 3 0 53.00 50.05 14.77 o -10 4 0 45.17 199.67 34.50 o -9 4 0 448.37 483.03 41.71 o -8 4 0 31.61 27.85 7.77 o -7 4 0 2265.94 2166.21 57.29 o -6 4 0 42.53 66.05 8.98 o -5 4 0 131.47 150.89 10.84 o -4 4 0 2769.58 2955.90 50.81 o -3 4 0 497.86 484.11 12.88 o -2 4 0 1040.44 1082.66 40.40 o -1 4 0 60.10 52.70 5.78 o 0 4 0 102.44 136.69 5.87 o 1 4 0 195.52 154.16 5.79 o 2 4 0 786.19 751.66 19.94 o 3 4 0 1066.34 1098.17 39.26 o 4 4 0 427.56 435.89 15.18 o 5 4 0 23.83 19.65 7.59 o 6 4 0 383.39 352.21 23.01 o 7 4 0 535.91 560.86 31.92 o 8 4 0 314.44 327.03 24.82 o 9 4 0 194.48 196.91 19.83 o 10 4 0 0.10 13.92 14.31 o 11 4 0 301.72 280.57 28.54 o -10 5 0 106.68 71.09 27.66 o -9 5 0 78.68 92.02 13.80 o -8 5 0 239.47 239.95 24.91 o -7 5 0 72.28 59.05 9.61 o -6 5 0 9.60 10.43 5.94 o -5 5 0 1504.08 1440.00 40.66 o -4 5 0 2.93 10.08 5.21 o -3 5 0 512.08 494.35 13.64 o -2 5 0 36.38 62.20 5.55 o -1 5 0 9.56 27.09 4.53 o 0 5 0 1306.04 1214.05 23.88 o 1 5 0 1574.03 1702.09 30.84 o 2 5 0 1091.69 1041.44 21.04 o 3 5 0 926.89 887.80 19.16 o 4 5 0 1444.29 1538.31 29.85 o 5 5 0 342.05 342.45 20.30 o 6 5 0 44.84 37.68 7.15 o 7 5 0 1056.85 1020.65 44.91 o 8 5 0 2.97 0.00 10.43 o 9 5 0 803.82 776.76 27.30 o 10 5 0 122.95 112.69 15.98 o 11 5 0 38.90 41.89 17.84 o -9 6 0 86.18 62.97 10.50 o -8 6 0 0.44 1.71 9.33 o -7 6 0 677.67 695.38 28.57 o -6 6 0 0.09 3.68 7.35 o -5 6 0 95.96 104.61 7.75 o -4 6 0 557.63 546.80 22.24 o -3 6 0 59.65 89.11 10.19 o -2 6 0 1212.59 1184.25 27.08 o -1 6 0 0.33 8.20 3.75 o 0 6 0 633.57 551.46 23.34 o 1 6 0 1131.59 1091.82 22.44 o 2 6 0 76.09 71.41 6.29 o 3 6 0 891.77 882.83 19.78 o 4 6 0 242.39 251.49 12.31 o 5 6 0 31.86 23.53 5.49 o 6 6 0 611.87 572.67 23.66 o 7 6 0 596.82 634.76 29.01 o 8 6 0 507.08 472.27 20.64 o 9 6 0 406.89 422.64 20.54 o -9 7 0 226.34 171.45 17.38 o -8 7 0 117.06 133.17 18.92 o -7 7 0 189.41 183.56 14.63 o -6 7 0 645.28 577.84 41.06 o -5 7 0 46.86 55.29 8.51 o -4 7 0 785.81 793.24 22.67 o -3 7 0 308.75 310.89 12.74 o -2 7 0 344.51 336.74 12.44 o -1 7 0 322.06 288.23 11.26 o 0 7 0 67.38 57.67 6.80 o 1 7 0 787.82 822.02 19.16 o 2 7 0 254.59 259.70 13.56 o 3 7 0 137.10 148.50 7.87 o 4 7 0 671.63 638.90 16.91 o 5 7 0 895.79 857.61 24.09 o 6 7 0 909.18 859.57 38.76 o 7 7 0 25.61 9.79 11.41 o 8 7 0 35.58 52.73 13.22 o 9 7 0 38.61 49.01 12.06 o 10 7 0 3.60 18.41 12.86 o -8 8 0 122.18 113.11 14.44 o -7 8 0 166.19 155.55 17.26 o -6 8 0 44.85 42.91 10.35 o -5 8 0 134.35 115.54 14.41 o -4 8 0 31.43 30.47 7.25 o -3 8 0 291.65 303.89 23.15 o -2 8 0 774.30 774.99 21.05 o -1 8 0 386.14 395.09 14.06 o 0 8 0 787.38 739.24 19.27 o 1 8 0 62.74 64.84 7.36 o 2 8 0 1038.72 987.02 27.24 o 3 8 0 11.73 17.71 6.29 o 4 8 0 173.49 177.02 18.64 o 5 8 0 76.70 121.68 14.38 o 6 8 0 27.79 25.05 7.90 o 7 8 0 269.24 310.71 24.71 o 8 8 0 73.55 89.09 13.71 o 9 8 0 22.91 0.00 14.28 o -7 9 0 273.01 283.36 20.46 o -6 9 0 31.60 91.57 24.33 o -5 9 0 193.72 157.49 14.67 o -4 9 0 301.68 286.49 18.07 o -3 9 0 252.35 267.74 19.11 o -2 9 0 489.78 522.61 27.64 o -1 9 0 96.71 100.68 9.68 o 0 9 0 587.29 543.90 26.97 o 1 9 0 30.05 37.52 7.12 o 2 9 0 0.68 9.50 10.54 o 3 9 0 155.77 186.14 18.18 o 4 9 0 16.03 15.86 8.32 o 5 9 0 383.16 385.50 26.26 o 6 9 0 120.23 117.60 15.57 o 7 9 0 12.00 50.33 14.25 o 8 9 0 256.84 288.17 25.36 o -6 10 0 89.12 91.88 14.41 o -5 10 0 11.06 10.36 8.06 o -4 10 0 125.06 126.10 14.82 o -3 10 0 34.10 56.34 9.38 o -2 10 0 123.46 108.48 10.09 o -1 10 0 182.46 200.79 12.34 o 0 10 0 18.15 20.06 11.49 o 1 10 0 14.28 2.97 11.47 o 2 10 0 23.45 20.66 14.49 o 3 10 0 78.75 70.42 13.79 o 4 10 0 569.82 565.64 31.76 o 5 10 0 0.37 12.65 10.05 o 6 10 0 114.04 148.38 19.16 o 7 10 0 188.88 206.33 21.87 o -4 11 0 38.45 40.41 12.47 o -3 11 0 63.58 62.75 11.65 o -2 11 0 88.82 124.78 14.51 o -1 11 0 2.91 3.67 12.45 o 0 11 0 142.26 136.92 15.24 o 1 11 0 39.16 24.27 14.10 o 2 11 0 102.43 133.43 17.79 o 3 11 0 462.79 433.50 31.81 o 4 11 0 74.77 61.28 17.30 o 5 11 0 185.30 160.29 21.67 o 6 11 0 49.87 92.40 18.44 o -2 12 0 56.21 105.31 17.35 o -1 12 0 77.40 98.23 19.19 o 0 12 0 60.56 63.86 14.98 o 1 12 0 287.66 287.99 26.60 o 2 12 0 6.52 15.67 14.98 o 3 12 0 102.00 117.11 17.30 o -1 -12 1 33.77 42.63 15.75 o 0 -12 1 27.92 54.64 15.70 o 1 -12 1 139.31 183.24 23.14 o -5 -11 1 19.21 58.31 16.60 o -4 -11 1 4.28 39.12 15.96 o -3 -11 1 191.39 158.76 20.19 o -2 -11 1 17.33 24.27 14.64 o -1 -11 1 167.78 175.68 20.94 o 0 -11 1 52.38 61.20 12.71 o 1 -11 1 5.39 23.89 14.25 o 2 -11 1 52.57 74.06 13.12 o 3 -11 1 13.12 45.11 10.36 o 4 -11 1 118.63 143.37 17.48 o -6 -10 1 3.59 21.98 15.16 o -5 -10 1 63.14 85.63 15.83 o -4 -10 1 276.07 257.00 21.43 o -3 -10 1 197.82 243.85 22.70 o -2 -10 1 28.49 39.56 13.82 o -1 -10 1 535.65 503.10 30.89 o 0 -10 1 167.69 130.47 10.57 o 1 -10 1 224.63 207.89 13.90 o 2 -10 1 203.75 217.56 13.23 o 3 -10 1 34.59 58.69 15.37 o 4 -10 1 21.84 8.63 8.86 o 5 -10 1 106.31 106.60 13.82 o 6 -10 1 64.58 49.84 10.85 o -8 -9 1 34.02 20.84 12.81 o -7 -9 1 21.35 27.92 12.11 o -6 -9 1 265.80 273.63 26.42 o -5 -9 1 25.67 40.44 12.86 o -4 -9 1 368.21 303.71 22.00 o -3 -9 1 325.56 319.49 23.47 o -2 -9 1 314.09 278.82 21.43 o -1 -9 1 983.57 947.59 28.61 o 0 -9 1 1.45 5.80 6.86 o 1 -9 1 687.30 667.90 23.04 o 2 -9 1 146.68 140.83 10.74 o 3 -9 1 167.88 152.09 11.77 o 4 -9 1 681.64 670.98 35.33 o 5 -9 1 20.36 36.39 9.32 o 6 -9 1 157.55 205.87 19.91 o 7 -9 1 87.28 86.66 15.78 o -8 -8 1 197.32 192.54 21.12 o -7 -8 1 3.44 22.83 12.47 o -6 -8 1 232.36 197.55 18.28 o -5 -8 1 769.44 715.13 36.88 o -4 -8 1 9.17 22.13 10.59 o -3 -8 1 841.94 773.29 43.22 o -2 -8 1 39.71 36.45 7.95 o -1 -8 1 235.82 211.50 11.59 o 0 -8 1 678.54 636.88 21.14 o 1 -8 1 37.24 32.73 6.90 o 2 -8 1 451.52 476.14 19.39 o 3 -8 1 340.20 344.04 14.06 o 4 -8 1 94.32 90.23 9.11 o 5 -8 1 154.98 133.76 13.23 o 6 -8 1 7.52 45.20 10.61 o 7 -8 1 79.55 95.05 12.10 o 8 -8 1 2.05 13.52 19.25 o -9 -7 1 15.42 43.25 12.16 o -8 -7 1 67.99 126.20 17.10 o -7 -7 1 297.61 303.89 23.73 o -6 -7 1 9.89 12.34 8.08 o -5 -7 1 623.82 567.66 21.20 o -4 -7 1 76.49 94.70 10.43 o -3 -7 1 0.40 7.52 5.58 o -2 -7 1 653.31 623.59 20.58 o -1 -7 1 114.98 112.42 9.33 o 0 -7 1 479.29 490.29 14.58 o 1 -7 1 728.61 683.64 17.97 o 2 -7 1 375.12 396.45 13.78 o 3 -7 1 1002.59 1007.46 24.18 o 4 -7 1 0.69 0.00 4.29 o 5 -7 1 22.19 26.97 7.43 o 6 -7 1 268.01 259.27 16.39 o 7 -7 1 40.62 40.61 7.97 o 8 -7 1 96.72 108.53 13.39 o 9 -7 1 67.99 76.87 12.21 o -9 -6 1 4.77 15.39 10.87 o -7 -6 1 256.29 227.66 21.69 o -6 -6 1 327.48 344.05 24.38 o -5 -6 1 490.19 478.22 17.94 o -4 -6 1 66.85 70.63 6.98 o -3 -6 1 686.56 678.47 17.03 o -2 -6 1 351.11 335.39 10.88 o -1 -6 1 1837.03 1913.11 35.34 o 0 -6 1 7.79 19.34 4.90 o 1 -6 1 224.19 175.55 8.60 o 2 -6 1 433.77 416.00 13.00 o 3 -6 1 62.98 164.08 11.87 o 4 -6 1 289.31 286.00 11.27 o 5 -6 1 15.05 13.71 7.25 o 6 -6 1 66.64 71.19 9.31 o 7 -6 1 189.54 177.79 14.62 o 8 -6 1 10.93 5.13 9.75 o 9 -6 1 128.46 318.64 25.15 o 10 -6 1 1.18 13.18 11.31 o -9 -5 1 0.37 5.53 13.94 o -8 -5 1 439.89 431.37 36.77 o -7 -5 1 1.51 0.00 8.06 o -6 -5 1 634.24 612.55 22.35 o -5 -5 1 431.32 413.60 17.03 o -4 -5 1 0.53 0.00 5.57 o -3 -5 1 3082.32 3123.21 65.92 o -2 -5 1 14.68 20.41 5.27 o -1 -5 1 1095.67 1174.35 28.46 o 0 -5 1 958.06 851.96 18.62 o 1 -5 1 23.21 31.42 11.48 o 2 -5 1 242.65 341.49 11.00 o 3 -5 1 644.39 718.52 30.86 o 4 -5 1 10.99 19.73 6.44 o 5 -5 1 244.78 233.47 9.97 o 6 -5 1 198.19 193.77 13.50 o 7 -5 1 168.08 166.08 13.83 o 8 -5 1 385.98 369.20 26.34 o 9 -5 1 2.03 3.01 6.42 o 10 -5 1 36.35 26.42 10.84 o -10 -4 1 110.90 136.92 17.25 o -9 -4 1 154.16 149.44 18.02 o -8 -4 1 59.35 71.25 13.56 o -7 -4 1 1050.70 1010.09 44.80 o -6 -4 1 84.29 89.07 13.38 o -5 -4 1 638.59 589.72 20.48 o -4 -4 1 501.75 482.05 24.20 o -3 -4 1 12.07 10.72 4.33 o -2 -4 1 375.13 303.93 11.09 o -1 -4 1 1108.89 1181.62 27.21 o 0 -4 1 62.53 107.55 5.79 o 1 -4 1 384.39 353.46 10.13 o 2 -4 1 1446.86 1656.17 45.61 o 3 -4 1 2012.49 2094.90 37.16 o 4 -4 1 184.14 160.38 7.15 o 5 -4 1 353.30 326.93 18.99 o 6 -4 1 434.44 425.16 19.48 o 7 -4 1 730.23 682.06 28.16 o 8 -4 1 661.87 606.59 25.80 o 9 -4 1 76.22 80.50 15.13 o 10 -4 1 70.44 50.23 14.29 o 11 -4 1 116.77 96.53 28.59 o -11 -3 1 98.50 127.75 28.51 o -10 -3 1 50.97 115.04 22.21 o -9 -3 1 211.23 233.81 21.85 o -8 -3 1 144.68 154.35 17.82 o -7 -3 1 66.93 55.96 12.34 o -6 -3 1 426.16 396.32 24.22 o -5 -3 1 1.15 0.39 7.62 o -4 -3 1 741.78 744.50 30.58 o -3 -3 1 1493.29 1532.00 39.07 o -2 -3 1 295.36 292.09 10.06 o -1 -3 1 3018.27 2995.22 141.85 o 0 -3 1 456.42 424.26 15.92 o 1 -3 1 1417.93 1553.03 27.14 o 2 -3 1 2581.05 2525.13 91.25 o 3 -3 1 2.92 7.17 3.30 o 4 -3 1 3237.09 3266.12 102.24 o 5 -3 1 1345.84 1402.03 37.32 o 6 -3 1 665.48 617.80 22.99 o 7 -3 1 758.10 664.24 25.01 o 8 -3 1 69.27 75.09 9.19 o 9 -3 1 312.03 296.65 18.56 o 10 -3 1 65.78 106.47 26.50 o 11 -3 1 39.54 59.70 18.18 o -11 -2 1 4.33 10.17 23.86 o -10 -2 1 451.19 621.34 46.33 o -9 -2 1 59.41 53.66 15.39 o -8 -2 1 243.24 245.04 21.82 o -7 -2 1 321.17 314.38 22.65 o -6 -2 1 285.38 273.52 19.24 o -5 -2 1 1653.99 1478.77 54.15 o -4 -2 1 253.75 226.47 14.77 o -3 -2 1 7.23 8.32 4.88 o -2 -2 1 4246.44 4422.07 91.26 o -1 -2 1 842.65 918.70 20.67 o 0 -2 1 999.38 963.13 27.11 o 1 -2 1 1491.18 1478.88 31.65 o 2 -2 1 167.09 181.83 5.61 o 3 -2 1 62.92 65.01 3.58 o 4 -2 1 1023.26 1093.15 37.16 o 5 -2 1 360.78 304.77 12.69 o 6 -2 1 209.07 188.74 10.77 o 7 -2 1 174.26 174.10 11.69 o 8 -2 1 4.47 0.00 6.25 o 9 -2 1 11.20 12.21 18.44 o 10 -2 1 475.37 512.47 43.02 o 11 -2 1 16.61 26.34 20.53 o -11 -1 1 118.20 159.87 28.95 o -10 -1 1 228.57 272.85 36.26 o -9 -1 1 102.03 163.15 26.86 o -8 -1 1 50.60 50.18 9.81 o -7 -1 1 194.12 197.24 18.18 o -6 -1 1 660.84 614.16 31.63 o -5 -1 1 108.03 128.37 13.94 o -4 -1 1 6648.56 7266.18 212.63 o -3 -1 1 2645.04 2735.45 84.03 o -2 -1 1 937.39 1119.27 36.59 o -1 -1 1 2672.59 3092.52 60.88 o 1 -1 1 6486.36 6467.67 122.72 o 2 -1 1 198.35 202.95 7.95 o 3 -1 1 54.12 46.05 3.98 o 4 -1 1 6145.25 6697.86 167.23 o 5 -1 1 167.91 172.32 9.30 o 6 -1 1 1677.72 1705.78 71.54 o 7 -1 1 650.22 649.69 22.35 o 8 -1 1 608.28 576.72 33.83 o 9 -1 1 910.85 838.00 43.75 o 10 -1 1 47.22 60.97 15.96 o 11 -1 1 203.35 216.58 31.48 o -11 0 1 26.54 0.00 18.52 o -10 0 1 47.19 73.36 21.43 o -9 0 1 36.33 53.64 17.77 o -8 0 1 464.77 465.21 36.39 o -7 0 1 442.01 487.45 35.89 o -6 0 1 215.12 216.84 17.41 o -5 0 1 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