#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/28/2202868.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_2202868_Fobs loop_ _publ_author_name 'Jia, Zhen-Shan' 'Liu, Hui-Min' 'Zheng, Yan' 'Zhang, Wen-Qin' _publ_section_title ; trans-Dichlorobis{2-[2-(4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzoxazole-\kN}cobalt(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1002 _journal_page_last m1003 _journal_volume 59 _journal_year 2003 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.603 _cell_angle_gamma 90.000 _cell_length_a 15.1724 _cell_length_b 12.2184 _cell_length_c 18.1535 _exptl_crystal_F_000 1364.00 _reflns_d_resolution_high 0.7990 _[local]_cod_data_source_file om6178Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030529F in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 401.61 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 21.94 66.56 12.68 o 4 0 0 637.38 586.35 30.01 o 6 0 0 1173.06 1231.12 60.22 o 8 0 0 1113.13 1014.63 49.50 o 10 0 0 1728.37 1549.49 68.51 o 12 0 0 55.44 52.30 66.56 o 14 0 0 2004.87 1760.73 144.22 o 16 0 0 524.81 503.97 110.94 o 18 0 0 56.98 -41.21 122.03 o 3 1 0 4021.68 4043.59 158.21 o 5 1 0 2221.06 2246.07 43.68 o 7 1 0 470.53 462.44 25.81 o 9 1 0 1536.39 1660.07 47.37 o 11 1 0 543.13 517.61 35.89 o 13 1 0 36.78 50.32 49.86 o 15 1 0 38.27 59.13 80.83 o 17 1 0 3.51 82.26 160.86 o 0 2 0 2204.45 2271.04 74.49 o 2 2 0 23121.68 24479.40 320.83 o 4 2 0 889.80 929.82 31.61 o 6 2 0 501.58 508.80 25.75 o 8 2 0 1262.33 1369.15 41.85 o 10 2 0 19.47 51.37 27.62 o 12 2 0 319.97 389.69 45.72 o 14 2 0 232.11 382.49 145.01 o 16 2 0 555.26 697.99 90.46 o 18 2 0 297.12 44.37 114.11 o 1 3 0 6632.08 6917.90 93.89 o 3 3 0 659.68 736.41 31.30 o 5 3 0 1697.69 1554.15 45.72 o 7 3 0 10837.83 10601.22 169.59 o 9 3 0 3326.02 3223.88 70.87 o 11 3 0 1568.90 1482.83 64.96 o 13 3 0 5.58 -23.64 55.46 o 15 3 0 44.21 147.55 66.09 o 17 3 0 91.53 112.40 79.42 o 0 4 0 12607.68 12077.25 218.49 o 2 4 0 2692.23 2628.60 60.35 o 4 4 0 706.28 809.08 54.34 o 6 4 0 2964.19 3112.65 74.94 o 8 4 0 383.96 453.39 39.09 o 10 4 0 12.31 20.52 29.51 o 12 4 0 8.81 -2.23 40.63 o 14 4 0 1313.61 1232.25 95.81 o 16 4 0 153.36 226.55 83.76 o 1 5 0 5.72 4.14 17.12 o 3 5 0 1335.40 1470.40 50.20 o 5 5 0 17188.67 17379.90 467.12 o 7 5 0 4786.46 4463.41 100.97 o 9 5 0 4774.61 4779.30 109.87 o 11 5 0 1446.08 1490.43 71.48 o 13 5 0 1212.16 1232.45 74.78 o 15 5 0 112.84 205.61 80.07 o 17 5 0 19.71 75.58 175.12 o 0 6 0 395.78 258.91 35.18 o 2 6 0 752.96 760.70 40.20 o 4 6 0 1005.65 1075.09 48.71 o 6 6 0 115.74 51.28 32.14 o 8 6 0 1131.66 1149.68 57.24 o 10 6 0 28.45 75.23 43.26 o 12 6 0 1.50 -46.29 46.29 o 14 6 0 514.42 703.97 176.71 o 16 6 0 51.42 195.72 106.98 o 1 7 0 810.30 923.79 39.06 o 3 7 0 16.49 23.70 31.41 o 5 7 0 641.46 590.19 43.37 o 7 7 0 4112.48 3911.70 102.78 o 9 7 0 2467.79 2391.49 82.73 o 11 7 0 956.56 815.12 80.73 o 13 7 0 70.07 90.40 57.82 o 15 7 0 24.08 52.96 87.91 o 0 8 0 5276.83 5092.53 258.33 o 2 8 0 1798.88 1762.10 78.39 o 4 8 0 357.96 350.00 41.78 o 6 8 0 1320.06 1253.27 75.38 o 8 8 0 5.20 0.36 55.20 o 10 8 0 75.52 70.92 133.92 o 12 8 0 1.24 -43.58 53.23 o 14 8 0 107.30 245.55 81.44 o 1 9 0 37.99 83.12 36.37 o 3 9 0 75.38 85.60 39.91 o 5 9 0 843.86 878.00 66.12 o 7 9 0 4.91 17.05 41.74 o 9 9 0 1463.27 1414.19 73.38 o 11 9 0 86.71 101.02 64.69 o 13 9 0 5.01 81.61 62.97 o 0 10 0 7495.14 7701.82 200.36 o 2 10 0 3668.75 3798.07 109.65 o 4 10 0 612.20 462.03 50.73 o 6 10 0 76.84 139.35 79.91 o 8 10 0 264.53 319.21 52.42 o 10 10 0 71.56 40.95 69.05 o 12 10 0 173.93 67.59 83.67 o 1 11 0 518.07 496.25 54.59 o 3 11 0 297.71 329.64 49.72 o 5 11 0 0.26 33.40 47.46 o 7 11 0 31.42 49.94 51.35 o 9 11 0 232.11 279.34 72.35 o 11 11 0 188.25 119.28 80.55 o 0 12 0 631.24 754.97 78.23 o 2 12 0 410.92 410.33 56.62 o 4 12 0 200.96 197.13 63.27 o 6 12 0 2.34 -12.01 55.50 o 8 12 0 2.51 53.85 57.91 o 10 12 0 2.81 -16.22 75.81 o 1 13 0 25.36 -35.10 55.77 o 3 13 0 1.43 0.37 54.88 o 5 13 0 1.18 52.85 56.54 o 7 13 0 342.08 446.45 72.77 o 9 13 0 167.76 190.96 244.85 o 0 14 0 234.24 342.32 120.45 o 2 14 0 107.90 117.08 61.58 o 4 14 0 234.96 248.66 63.64 o 6 14 0 9.31 50.70 71.79 o 1 15 0 9.01 57.42 86.09 o 3 15 0 123.07 149.67 74.48 o -17 1 1 395.30 684.51 187.80 o -15 1 1 542.23 469.02 70.60 o -13 1 1 1027.78 989.22 78.45 o -11 1 1 36.23 91.46 29.13 o -9 1 1 4.60 1.53 26.99 o -7 1 1 140.18 229.42 36.14 o -5 1 1 25131.13 25352.08 292.77 o -3 1 1 52318.88 52171.12 658.45 o -1 1 1 1103.69 1672.97 36.98 o 1 1 1 50111.58 50740.46 795.02 o 3 1 1 10737.34 10595.72 185.06 o 5 1 1 353.79 423.04 20.25 o 7 1 1 2743.02 2992.55 57.09 o 9 1 1 769.57 864.38 38.89 o 11 1 1 7295.45 6991.98 140.76 o 13 1 1 282.17 258.13 61.36 o 15 1 1 815.37 718.68 84.97 o 17 1 1 292.17 413.77 90.21 o -18 2 1 13.26 -6.11 116.48 o -16 2 1 79.49 -4.01 119.65 o -14 2 1 90.31 61.42 63.39 o -12 2 1 569.50 561.89 40.62 o -10 2 1 4258.10 3969.99 81.04 o -8 2 1 2609.65 2383.94 55.64 o -6 2 1 334.46 323.41 29.11 o -4 2 1 3389.48 3385.38 77.37 o -2 2 1 25604.20 23773.43 311.06 o 0 2 1 33492.63 34911.54 731.87 o 2 2 1 7559.07 7309.81 109.26 o 4 2 1 11971.85 12083.61 173.15 o 6 2 1 38.97 108.89 23.10 o 8 2 1 3873.65 3984.38 74.19 o 10 2 1 1252.38 1165.52 44.28 o 12 2 1 2247.89 2220.49 106.98 o 14 2 1 20.54 9.80 63.31 o 16 2 1 0.99 -96.55 106.18 o -17 3 1 103.02 -60.34 98.26 o -15 3 1 153.57 141.62 73.40 o -13 3 1 155.60 148.32 43.50 o -11 3 1 1.08 -45.06 45.06 o -9 3 1 106.44 138.17 30.57 o -7 3 1 3258.72 2976.59 72.17 o -5 3 1 15949.57 16389.40 279.60 o -3 3 1 13874.67 13993.34 199.45 o -1 3 1 4678.04 5498.55 78.41 o 1 3 1 5097.05 5268.08 89.30 o 3 3 1 2843.17 2855.06 61.21 o 5 3 1 287.22 289.48 30.13 o 7 3 1 759.91 959.55 37.39 o 9 3 1 150.76 250.70 46.52 o 11 3 1 362.90 239.67 64.16 o 13 3 1 1139.94 994.28 82.90 o 15 3 1 186.47 144.54 70.42 o 17 3 1 100.03 161.37 84.34 o -16 4 1 58.15 16.64 91.13 o -14 4 1 865.19 918.24 87.32 o -12 4 1 740.68 786.53 87.67 o -10 4 1 2760.76 2896.16 72.39 o -8 4 1 12290.96 12114.13 197.94 o -6 4 1 9736.94 10137.32 166.31 o -4 4 1 1225.31 1346.82 45.75 o -2 4 1 468.31 543.58 29.85 o 0 4 1 1469.77 1508.92 36.96 o 2 4 1 1154.03 1085.37 47.01 o 4 4 1 8689.14 8755.93 149.00 o 6 4 1 11170.73 10546.82 251.05 o 8 4 1 8255.17 7992.27 169.73 o 10 4 1 1026.69 1009.92 56.38 o 12 4 1 123.34 128.58 46.41 o 14 4 1 163.47 127.97 70.78 o 16 4 1 33.67 -81.23 81.23 o -17 5 1 4.80 -14.88 82.72 o -15 5 1 42.27 104.49 75.59 o -13 5 1 162.92 202.69 89.61 o -11 5 1 201.16 187.22 36.52 o -9 5 1 130.05 112.62 36.96 o -7 5 1 3211.30 3301.81 84.92 o -5 5 1 641.72 659.53 39.51 o -3 5 1 359.57 305.88 39.22 o -1 5 1 7.43 5.21 17.03 o 1 5 1 1859.62 1792.62 41.10 o 3 5 1 257.93 223.45 29.67 o 5 5 1 1803.56 1873.91 60.24 o 7 5 1 1663.50 1803.03 84.31 o 9 5 1 183.01 202.36 31.97 o 11 5 1 1011.83 1021.51 63.51 o 13 5 1 7.90 -48.66 62.44 o 15 5 1 33.76 13.14 74.01 o -16 6 1 44.44 56.03 81.60 o -14 6 1 713.86 766.18 69.17 o -12 6 1 805.18 922.86 64.27 o -10 6 1 3782.44 3875.09 105.50 o -8 6 1 3943.14 3819.53 110.54 o -6 6 1 215.20 262.42 34.57 o -4 6 1 1000.14 978.53 48.35 o -2 6 1 1037.03 1107.45 46.01 o 0 6 1 727.43 753.04 43.46 o 2 6 1 5078.39 4873.79 82.89 o 4 6 1 6508.60 6397.40 126.29 o 6 6 1 11945.56 12256.61 205.69 o 8 6 1 2058.86 1995.91 70.63 o 10 6 1 1366.32 1458.70 72.31 o 12 6 1 195.51 153.38 58.94 o 14 6 1 2.27 56.42 75.78 o 16 6 1 90.99 -6.69 89.45 o -15 7 1 69.28 107.76 84.90 o -13 7 1 19.04 1.41 57.19 o -11 7 1 326.05 229.28 63.85 o -9 7 1 32.77 46.40 40.28 o -7 7 1 76.32 85.72 36.68 o -5 7 1 1280.96 1169.68 55.05 o -3 7 1 6717.52 6591.19 132.31 o -1 7 1 553.42 565.72 33.64 o 1 7 1 2539.00 2697.35 52.49 o 3 7 1 1273.88 1248.87 54.55 o 5 7 1 995.03 1002.52 62.54 o 7 7 1 4.29 40.66 35.85 o 9 7 1 28.95 -24.14 38.23 o 11 7 1 230.98 207.61 49.60 o 13 7 1 67.75 25.05 128.37 o 15 7 1 160.99 75.52 87.93 o -14 8 1 8.22 -61.02 61.02 o -12 8 1 539.50 604.97 76.92 o -10 8 1 715.27 697.17 58.72 o -8 8 1 289.54 288.27 45.60 o -6 8 1 2247.91 2230.10 116.98 o -4 8 1 10.06 53.23 35.96 o -2 8 1 2936.71 2739.02 82.39 o 0 8 1 1095.47 1215.72 48.82 o 2 8 1 647.98 521.23 43.78 o 4 8 1 493.94 453.85 43.66 o 6 8 1 3080.61 3130.34 93.31 o 8 8 1 852.84 893.98 59.50 o 10 8 1 876.73 702.02 79.24 o 12 8 1 96.66 79.45 53.47 o 14 8 1 6.23 40.26 85.68 o -13 9 1 14.14 22.83 78.97 o -11 9 1 7.20 38.09 61.68 o -9 9 1 11.28 31.22 43.73 o -7 9 1 978.15 968.25 60.04 o -5 9 1 1202.79 1258.44 90.42 o -3 9 1 1041.14 1096.15 59.30 o -1 9 1 2855.06 2653.84 73.39 o 1 9 1 4986.99 4881.93 119.84 o 3 9 1 694.71 724.10 51.19 o 5 9 1 33.69 6.16 39.26 o 7 9 1 28.68 16.93 41.70 o 9 9 1 1309.93 1305.57 94.71 o 11 9 1 694.72 770.88 86.77 o 13 9 1 133.98 176.51 74.85 o -12 10 1 15.94 25.34 91.13 o -10 10 1 18.62 60.30 65.65 o -8 10 1 697.03 606.10 58.99 o -6 10 1 334.58 462.45 51.51 o -4 10 1 210.70 271.88 47.03 o -2 10 1 5.76 13.81 39.45 o 0 10 1 255.24 252.38 38.19 o 2 10 1 152.73 164.29 43.14 o 4 10 1 289.88 267.46 47.73 o 6 10 1 3.83 26.31 59.36 o 8 10 1 41.57 90.46 49.63 o 10 10 1 71.48 6.45 65.83 o 12 10 1 16.81 126.65 85.29 o -11 11 1 18.25 -29.90 203.65 o -9 11 1 119.60 79.30 74.32 o -7 11 1 131.17 193.64 51.65 o -5 11 1 895.44 933.70 62.97 o -3 11 1 2021.84 1958.24 83.25 o -1 11 1 2805.65 2698.61 82.50 o 1 11 1 1907.00 1940.68 82.22 o 3 11 1 1048.59 1289.13 71.56 o 5 11 1 31.36 -32.80 46.07 o 7 11 1 59.69 20.69 48.92 o 9 11 1 16.06 27.11 68.16 o 11 11 1 134.54 255.51 80.31 o -10 12 1 49.38 174.03 80.68 o -8 12 1 260.59 368.72 62.18 o -6 12 1 67.80 74.94 54.29 o -4 12 1 2.83 26.88 51.22 o -2 12 1 96.95 31.87 48.18 o 0 12 1 271.45 244.94 57.36 o 2 12 1 695.37 655.31 68.92 o 4 12 1 73.60 42.47 50.53 o 6 12 1 17.22 9.74 63.82 o 8 12 1 108.11 161.52 139.46 o 10 12 1 97.83 -2.60 78.71 o -9 13 1 2.18 34.92 156.90 o -7 13 1 1.41 84.71 61.79 o -5 13 1 467.40 532.83 67.26 o -3 13 1 535.07 515.02 63.58 o -1 13 1 334.23 351.68 60.75 o 1 13 1 54.61 78.23 58.04 o 3 13 1 16.19 -17.20 54.14 o 5 13 1 52.75 -26.09 56.36 o 7 13 1 59.14 112.17 61.79 o 9 13 1 9.89 306.76 157.69 o -6 14 1 107.06 86.59 191.76 o -4 14 1 211.75 293.11 73.94 o -2 14 1 24.03 56.48 61.29 o 0 14 1 5.06 -15.22 80.48 o 2 14 1 23.40 108.10 69.40 o 4 14 1 334.02 331.17 71.68 o 6 14 1 279.79 432.21 145.20 o -3 15 1 9.74 115.20 86.09 o -1 15 1 59.66 215.51 87.84 o 1 15 1 40.27 -71.41 71.41 o 3 15 1 5.96 17.29 93.63 o -18 0 2 188.25 251.99 126.79 o -16 0 2 312.99 339.15 99.84 o -14 0 2 383.57 355.00 85.58 o -12 0 2 2067.03 1823.04 83.24 o -10 0 2 2451.75 2350.96 85.51 o -8 0 2 1578.27 1217.14 55.06 o -6 0 2 35785.36 36154.05 581.61 o -4 0 2 14141.75 15673.13 459.60 o -2 0 2 1564.33 2264.70 71.32 o 0 0 2 50686.58 37618.80 835.20 o 2 0 2 3665.88 3648.25 106.18 o 4 0 2 2923.32 3081.27 95.88 o 6 0 2 780.01 923.15 38.37 o 8 0 2 388.27 291.13 33.88 o 10 0 2 9.84 18.73 36.54 o 12 0 2 3612.29 3446.98 187.01 o 14 0 2 1547.02 1665.64 142.63 o 16 0 2 496.80 632.34 128.37 o -17 1 2 15.83 19.92 74.86 o -15 1 2 79.01 26.11 61.51 o -13 1 2 4828.65 4448.17 96.63 o -11 1 2 1129.75 1027.94 61.08 o -9 1 2 2785.18 3018.90 69.54 o -7 1 2 204.43 200.58 22.84 o -5 1 2 14.44 37.57 19.31 o -3 1 2 141.89 93.39 16.04 o -1 1 2 95.74 267.46 15.57 o 1 1 2 2647.80 2744.46 44.99 o 3 1 2 948.13 1048.61 34.31 o 5 1 2 17.00 14.36 13.97 o 7 1 2 1804.00 2059.49 44.70 o 9 1 2 2.91 13.67 22.98 o 11 1 2 44.17 141.68 50.76 o 13 1 2 3.89 18.06 55.40 o 15 1 2 1.16 -64.08 64.08 o 17 1 2 0.59 35.06 131.54 o -18 2 2 226.21 226.63 136.29 o -16 2 2 263.04 175.08 70.36 o -14 2 2 3.29 -43.94 43.94 o -12 2 2 1123.00 1116.73 50.58 o -10 2 2 3.04 33.20 27.34 o -8 2 2 4837.62 4974.51 87.32 o -6 2 2 379.20 422.09 50.55 o -4 2 2 29306.75 30819.70 405.24 o -2 2 2 88897.63 90689.72 1561.84 o 0 2 2 21.86 -3.53 17.47 o 2 2 2 915.20 916.18 27.86 o 4 2 2 1715.02 1760.13 47.35 o 6 2 2 6039.32 6833.82 119.89 o 8 2 2 964.81 870.37 33.28 o 10 2 2 2054.23 1957.94 67.29 o 12 2 2 4235.75 4220.37 149.45 o 14 2 2 399.22 500.16 122.03 o 16 2 2 71.36 100.47 74.98 o -17 3 2 8.40 27.31 73.76 o -15 3 2 289.85 246.84 72.82 o -13 3 2 1211.36 1306.88 68.40 o -11 3 2 1182.75 1246.85 51.26 o -9 3 2 918.10 893.17 40.64 o -7 3 2 368.03 345.07 31.25 o -5 3 2 2676.03 2480.31 61.24 o -3 3 2 5.46 26.14 19.86 o -1 3 2 205.90 136.35 13.79 o 1 3 2 6672.56 6762.60 129.47 o 3 3 2 13360.98 14502.19 207.60 o 5 3 2 10797.05 10828.46 166.09 o 7 3 2 5333.31 5628.70 92.22 o 9 3 2 1905.26 1947.69 53.30 o 11 3 2 2721.60 2393.47 81.72 o 13 3 2 46.75 117.84 65.77 o 15 3 2 46.77 -63.39 70.60 o 17 3 2 61.32 -63.27 117.28 o -16 4 2 3.66 7.92 74.21 o -14 4 2 659.10 600.35 61.56 o -12 4 2 7.75 44.72 34.54 o -10 4 2 164.29 131.22 38.03 o -8 4 2 1885.19 2022.83 65.35 o -6 4 2 453.42 403.87 34.67 o -4 4 2 2899.75 2697.66 64.63 o -2 4 2 1113.12 1043.68 32.38 o 0 4 2 9669.63 9770.53 150.57 o 2 4 2 1709.93 1637.50 112.90 o 4 4 2 4985.26 5327.71 100.51 o 6 4 2 222.62 330.30 33.09 o 8 4 2 177.62 228.36 41.17 o 10 4 2 413.63 267.71 42.23 o 12 4 2 241.21 145.00 127.58 o 14 4 2 86.62 50.76 94.30 o 16 4 2 35.97 -105.18 168.78 o -17 5 2 177.20 186.11 150.56 o -15 5 2 538.15 504.47 84.81 o -13 5 2 2224.09 2158.00 90.23 o -11 5 2 2613.64 2604.46 85.44 o -9 5 2 2655.95 2417.76 77.02 o -7 5 2 2231.01 2007.53 65.72 o -5 5 2 995.12 937.12 44.76 o -3 5 2 1101.78 1296.43 45.02 o -1 5 2 3181.34 3334.13 66.10 o 1 5 2 17369.15 17471.72 216.49 o 3 5 2 19340.48 18991.62 277.68 o 5 5 2 13030.41 12156.75 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